entry_id stringlengths 10 10 | comp_id stringlengths 0 11 | smiles stringlengths 2 350 ⌀ | inchi stringlengths 0 413 | name stringlengths 3 127 | formula stringlengths 5 21 | source_chem_comp_json stringlengths 1.76k 2.38k | source_smiles_json stringlengths 2 893 | source_entry_json stringlengths 2.25k 2.44k |
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bmse000001 | 1 | C(CN)CN | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 | 1,3-Diaminopropane | C3 H10 N2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000001", "Sf_ID": "7", "ID": "1", "Provenance": "PubChem", "Name": "1,3-Diaminopropane", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by"... | [{"Type": "isomeric", "String": "C(CN)CN", "Sf_ID": "7", "Entry_ID": "bmse000001", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CN)CN", "Sf_ID": "7", "Entry_ID": "bmse000001", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "1", "ID": "bmse000001", "Title": "1_3_diaminopropane", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Ori... |
bmse000002 | 1 | C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O | InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 | 2,3-Diphospho-D-glyceric acid | C3 H8 O10 P2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000002", "Sf_ID": "30", "ID": "1", "Provenance": "PubChem", "Name": "2,3-Diphospho-D-glyceric acid", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "... | [{"Type": "isomeric", "String": "C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O", "Sf_ID": "30", "Entry_ID": "bmse000002", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O", "Sf_ID": "30", "Entry_ID": "bmse000002", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "24", "ID": "bmse000002", "Title": "2_3_diphospho_D_glyceric_acid", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-... |
bmse000003 | 1 | C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O | InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 | 2'-Deoxyguanosine | C10 H13 N5 O4 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000003", "Sf_ID": "55", "ID": "1", "Provenance": "PubChem", "Name": "2'-Deoxyguanosine", "Type": "non-polymer", "BMRB_code": "bmse000003", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Re... | [{"Type": "canonical", "String": "C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O", "Sf_ID": "55", "Entry_ID": "bmse000003", "Comp_ID": "1"}, {"Type": "isotoopic", "String": "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O", "Sf_ID": "55", "Entry_ID": "bmse000003", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "49", "ID": "bmse000003", "Title": "2_deoxyguanosine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Orig... |
bmse000004 | 1 | C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ADP | C10 H15 N5 O10 P2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000004", "Sf_ID": "76", "ID": "1", "Provenance": "PubChem", "Name": "ADP", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "Replace... | [{"Type": "isomeric", "String": "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O", "Sf_ID": "76", "Entry_ID": "bmse000004", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O", "Sf_ID": "76", "Entry_ID": "bmse000004", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "70", "ID": "bmse000004", "Title": "ADP", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-02-27", "Original_release_date": "2006-02-23", "Origination": "au... |
bmse000005 | 1 | C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | AMP | C10 H14 N5 O7 P | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000005", "Sf_ID": "104", "ID": "1", "Provenance": "PubChem", "Name": "AMP", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "Replac... | [{"Type": "isomeric", "String": "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O", "Sf_ID": "104", "Entry_ID": "bmse000005", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O", "Sf_ID": "104", "Entry_ID": "bmse000005", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "98", "ID": "bmse000005", "Title": "AMP", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-02-27", "Original_release_date": "2006-02-23", "Origination": "au... |
bmse000006 | 1 | C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O | InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ATP | C10 H16 N5 O13 P3 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000006", "Sf_ID": "129", "ID": "1", "Provenance": "PubChem", "Name": "ATP", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "Replac... | [{"Type": "isomeric", "String": "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O", "Sf_ID": "129", "Entry_ID": "bmse000006", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O", "Sf_ID": "129", "Entry_ID": "bmse000006... | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "123", "ID": "bmse000006", "Title": "ATP", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-02-27", "Original_release_date": "2006-02-23", "Origination": "a... |
bmse000007 | 1 | C([C@H](C(=O)O)O)OP(=O)(O)O | InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 | D-(-)-3-Phosphoglyceric acid | C3 H7 O7 P | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000007", "Sf_ID": "155", "ID": "1", "Provenance": "PubChem", "Name": "D-(-)-3-Phosphoglyceric acid", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "... | [{"Type": "isomeric", "String": "C([C@H](C(=O)O)O)OP(=O)(O)O", "Sf_ID": "155", "Entry_ID": "bmse000007", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)O)OP(=O)(O)O", "Sf_ID": "155", "Entry_ID": "bmse000007", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "149", "ID": "bmse000007", "Title": "D_3_phosphoglyceric_acid", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-2... |
bmse000008 | 1 | C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 | D-Allose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000008", "Sf_ID": "177", "ID": "1", "Provenance": "PubChem", "Name": "D-Allose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "R... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O", "Sf_ID": "177", "Entry_ID": "bmse000008", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)O)O)O)O)O", "Sf_ID": "177", "Entry_ID": "bmse000008", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "171", "ID": "bmse000008", "Title": "D_allose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Origination... |
bmse000010 | 1 | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O | InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 | D-(-)-Fructose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000010", "Sf_ID": "199", "ID": "1", "Provenance": "PubChem", "Name": "D-(-)-Fructose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O", "Sf_ID": "199", "Entry_ID": "bmse000010", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(O1)(CO)O)O)O)O", "Sf_ID": "199", "Entry_ID": "bmse000010", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "193", "ID": "bmse000010", "Title": "D_fructose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originati... |
bmse000011 | 1 | C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1 | D-Fructose-1,6-bisphosphate | C6 H14 O12 P2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000011", "Sf_ID": "223", "ID": "1", "Provenance": "PubChem", "Name": "D-Fructose-1,6-bisphosphate", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "R... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O", "Sf_ID": "223", "Entry_ID": "bmse000011", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O", "Sf_ID": "223", "Entry_ID": "bmse000011", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "217", "ID": "bmse000011", "Title": "D_fructose_1_6_bisphosphate", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-0... |
bmse000012 | 1 | C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O | InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 | D-Fructose-6-phosphate | C6 H13 O9 P | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000012", "Sf_ID": "244", "ID": "1", "Provenance": "PubChem", "Name": "D-Fructose-6-phosphate", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replac... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O", "Sf_ID": "244", "Entry_ID": "bmse000012", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O", "Sf_ID": "244", "Entry_ID": "bmse000012", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "238", "ID": "bmse000012", "Title": "D_fructose_6_phosphate", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23"... |
bmse000013 | 1 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 | D-(+)-Galactose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000013", "Sf_ID": "271", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Galactose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by":... | [{"Type": "isomeric", "String": "C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O", "Sf_ID": "271", "Entry_ID": "bmse000013", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)O)O)O)O)O", "Sf_ID": "271", "Entry_ID": "bmse000013", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "265", "ID": "bmse000013", "Title": "D_galactose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originat... |
bmse000015 | 1 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 | D-(+)-Glucose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000015", "Sf_ID": "294", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Glucose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O", "Sf_ID": "294", "Entry_ID": "bmse000015", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)O)O)O)O)O", "Sf_ID": "294", "Entry_ID": "bmse000015", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "288", "ID": "bmse000015", "Title": "D_glucose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originatio... |
bmse000016 | 1 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O | InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 | D-Glucose 6-phosphate | C6 H13 O9 P | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000016", "Sf_ID": "319", "ID": "1", "Provenance": "PubChem", "Name": "D-Glucose 6-phosphate", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replace... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O", "Sf_ID": "319", "Entry_ID": "bmse000016", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O", "Sf_ID": "319", "Entry_ID": "bmse000016", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "313", "ID": "bmse000016", "Title": "D_glucose_6_phosphate", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23",... |
bmse000017 | 1 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 | D-(+)-Maltose | C12 H22 O11 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000017", "Sf_ID": "341", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Maltose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O", "Sf_ID": "341", "Entry_ID": "bmse000017", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O", "Sf_ID": "341", "Entry_ID": "bmse000017", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "335", "ID": "bmse000017", "Title": "D_maltose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originatio... |
bmse000018 | 1 | C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 | D-(+)-Mannose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000018", "Sf_ID": "365", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Mannose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "... | [{"Type": "isomeric", "String": "C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O", "Sf_ID": "365", "Entry_ID": "bmse000018", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C1C(C(C(C(O1)O)O)O)O)O", "Sf_ID": "365", "Entry_ID": "bmse000018", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "359", "ID": "bmse000018", "Title": "D_mannose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Originatio... |
bmse000019 | 1 | C(C[C@H](C(=O)O)N)CN | InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 | D-Ornithine | C5 H12 N2 O2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000019", "Sf_ID": "388", "ID": "1", "Provenance": "PubChem", "Name": "D-Ornithine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "",... | [{"Type": "isomeric", "String": "C(C[C@H](C(=O)O)N)CN", "Sf_ID": "388", "Entry_ID": "bmse000019", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CC(C(=O)O)N)CN", "Sf_ID": "388", "Entry_ID": "bmse000019", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "382", "ID": "bmse000019", "Title": "D_ornithine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Originat... |
bmse000020 | 1 | C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 | D-Psicose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000020", "Sf_ID": "412", "ID": "1", "Provenance": "PubChem", "Name": "D-Psicose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "... | [{"Type": "isomeric", "String": "C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O", "Sf_ID": "412", "Entry_ID": "bmse000020", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1C(C(C(C(O1)(CO)O)O)O)O", "Sf_ID": "412", "Entry_ID": "bmse000020", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "406", "ID": "bmse000020", "Title": "D_psicose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originatio... |
bmse000022 | 1 | C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1 | D-(+)-Sorbose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000022", "Sf_ID": "434", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Sorbose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "... | [{"Type": "isomeric", "String": "C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O", "Sf_ID": "434", "Entry_ID": "bmse000022", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1C(C(C(C(O1)(CO)O)O)O)O", "Sf_ID": "434", "Entry_ID": "bmse000022", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "428", "ID": "bmse000022", "Title": "D_sorbose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originatio... |
bmse000023 | 1 | C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1 | D-(-)-Tagatose | C6 H12 O6 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000023", "Sf_ID": "457", "ID": "1", "Provenance": "PubChem", "Name": "D-(-)-Tagatose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ... | [{"Type": "isomeric", "String": "C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O", "Sf_ID": "457", "Entry_ID": "bmse000023", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1C(C(C(C(O1)(CO)O)O)O)O", "Sf_ID": "457", "Entry_ID": "bmse000023", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "451", "ID": "bmse000023", "Title": "D_tagatose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originati... |
bmse000025 | 1 | C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1 | D-(+)-Threo-isocitric acid | C6 H8 O7 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000025", "Sf_ID": "481", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Threo-isocitric acid", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Re... | [{"Type": "isomeric", "String": "C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O", "Sf_ID": "481", "Entry_ID": "bmse000025", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(C(=O)O)O)C(=O)O)C(=O)O", "Sf_ID": "481", "Entry_ID": "bmse000025", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "475", "ID": "bmse000025", "Title": "D_threo_isocitric_acid", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23"... |
bmse000026 | 1 | C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 | D-(+)-Xylose | C5 H10 O5 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000026", "Sf_ID": "503", "ID": "1", "Provenance": "PubChem", "Name": "D-(+)-Xylose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O", "Sf_ID": "503", "Entry_ID": "bmse000026", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1C(C(C(C(O1)O)O)O)O", "Sf_ID": "503", "Entry_ID": "bmse000026", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "497", "ID": "bmse000026", "Title": "D_xylose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Origination... |
bmse000027 | 1 | C1[C@H]([C@@H](C(O1)(CO)O)O)O | InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1 | D-Xylulose | C5 H10 O5 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000027", "Sf_ID": "527", "ID": "1", "Provenance": "PubChem", "Name": "D-Xylulose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", ... | [{"Type": "isomeric", "String": "C1[C@H]([C@@H](C(O1)(CO)O)O)O", "Sf_ID": "527", "Entry_ID": "bmse000027", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1C(C(C(O1)(CO)O)O)O", "Sf_ID": "527", "Entry_ID": "bmse000027", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "521", "ID": "bmse000027", "Title": "D_xylulose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Originati... |
bmse000028 | 1 | C[C@@H](C(=O)O)N | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 | L-Alanine | C3 H7 N O2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000028", "Sf_ID": "548", "ID": "1", "Provenance": "PubChem", "Name": "L-Alanine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "... | [{"Type": "isomeric", "String": "C[C@@H](C(=O)O)N", "Sf_ID": "548", "Entry_ID": "bmse000028", "Comp_ID": "1"}, {"Type": "canonical", "String": "CC(C(=O)O)N", "Sf_ID": "548", "Entry_ID": "bmse000028", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "542", "ID": "bmse000028", "Title": "L_alanine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Originatio... |
bmse000029 | 1 | C(C[C@@H](C(=O)O)N)CN=C(N)N | InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 | L-Arginine | C6 H14 N4 O2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000029", "Sf_ID": "571", "ID": "1", "Provenance": "PubChem", "Name": "L-Arginine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", ... | [{"Type": "isomeric", "String": "C(C[C@@H](C(=O)O)N)CN=C(N)N", "Sf_ID": "571", "Entry_ID": "bmse000029", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CC(C(=O)O)N)CN=C(N)N", "Sf_ID": "571", "Entry_ID": "bmse000029", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "565", "ID": "bmse000029", "Title": "L_arginine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originati... |
bmse000030 | 1 | C([C@@H](C(=O)O)N)C(=O)N | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 | L-Asparagine | C4 H8 N2 O3 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000030", "Sf_ID": "596", "ID": "1", "Provenance": "PubChem", "Name": "L-Asparagine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "C([C@@H](C(=O)O)N)C(=O)N", "Sf_ID": "596", "Entry_ID": "bmse000030", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)N)C(=O)N", "Sf_ID": "596", "Entry_ID": "bmse000030", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "590", "ID": "bmse000030", "Title": "L_asparagine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Origina... |
bmse000031 | 1 | C([C@@H](C(=O)O)N)C(=O)O | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 | L-Aspartic acid | C4 H7 N O4 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000031", "Sf_ID": "621", "ID": "1", "Provenance": "PubChem", "Name": "L-Aspartic acid", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by":... | [{"Type": "isomeric", "String": "C([C@@H](C(=O)O)N)C(=O)O", "Sf_ID": "621", "Entry_ID": "bmse000031", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)N)C(=O)O", "Sf_ID": "621", "Entry_ID": "bmse000031", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "615", "ID": "bmse000031", "Title": "L_aspartic_acid", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Orig... |
bmse000032 | 1 | C(C[C@@H](C(=O)O)N)CNC(=O)N | InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 | L-Citrulline | C6 H13 N3 O3 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000032", "Sf_ID": "644", "ID": "1", "Provenance": "PubChem", "Name": "L-Citrulline", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "C(C[C@@H](C(=O)O)N)CNC(=O)N", "Sf_ID": "644", "Entry_ID": "bmse000032", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CC(C(=O)O)N)CNC(=O)N", "Sf_ID": "644", "Entry_ID": "bmse000032", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "638", "ID": "bmse000032", "Title": "L_citrulline", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Origina... |
bmse000033 | 1 | C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N | InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 | L-Cystathionine | C7 H14 N2 O4 S | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000033", "Sf_ID": "669", "ID": "1", "Provenance": "PubChem", "Name": "L-Cystathionine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by":... | [{"Type": "isomeric", "String": "C(CSC[C@H](C(=O)O)N)[C@@H](C(=O)O)N", "Sf_ID": "669", "Entry_ID": "bmse000033", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CSCC(C(=O)O)N)C(C(=O)O)N", "Sf_ID": "669", "Entry_ID": "bmse000033", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "663", "ID": "bmse000033", "Title": "L_cystathionine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Orig... |
bmse000034 | 1 | C([C@@H](C(=O)O)N)S | InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | L-Cysteine | C3 H7 N O2 S | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000034", "Sf_ID": "691", "ID": "1", "Provenance": "PubChem", "Name": "L-Cysteine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", ... | [{"Type": "isomeric", "String": "C([C@@H](C(=O)O)N)S", "Sf_ID": "691", "Entry_ID": "bmse000034", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)N)S", "Sf_ID": "691", "Entry_ID": "bmse000034", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "685", "ID": "bmse000034", "Title": "L_cysteine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originati... |
bmse000035 | 1 | C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 | L-Cystine | C6 H12 N2 O4 S2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000035", "Sf_ID": "715", "ID": "1", "Provenance": "PubChem", "Name": "L-Cystine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "", "... | [{"Type": "isomeric", "String": "C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N", "Sf_ID": "715", "Entry_ID": "bmse000035", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(C(C(=O)O)N)SSCC(C(=O)O)N", "Sf_ID": "715", "Entry_ID": "bmse000035", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "709", "ID": "bmse000035", "Title": "L_cystine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-11-07", "Original_release_date": "2006-02-23", "Originatio... |
bmse000036 | 1 | C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O | InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 | L-(-)-Fucose | C6 H12 O5 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000036", "Sf_ID": "742", "ID": "1", "Provenance": "PubChem", "Name": "L-(-)-Fucose", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O", "Sf_ID": "742", "Entry_ID": "bmse000036", "Comp_ID": "1"}, {"Type": "canonical", "String": "CC1C(C(C(C(O1)O)O)O)O", "Sf_ID": "742", "Entry_ID": "bmse000036", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "736", "ID": "bmse000036", "Title": "L_fucose", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Origination... |
bmse000037 | 1 | C(CC(=O)O)C(C(=O)O)N | InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 | L-Glutamic acid | C5 H9 N O4 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000037", "Sf_ID": "764", "ID": "1", "Provenance": "PubChem", "Name": "L-Glutamic acid", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by":... | [{"Type": "isomeric", "String": "C(CC(=O)O)C(C(=O)O)N", "Sf_ID": "764", "Entry_ID": "bmse000037", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CC(=O)O)C(C(=O)O)N", "Sf_ID": "764", "Entry_ID": "bmse000037", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "758", "ID": "bmse000037", "Title": "L_glutamic_acid", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Orig... |
bmse000038 | 1 | C(CC(=O)N)[C@@H](C(=O)O)N | InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 | L-Glutamine | C5 H10 N2 O3 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000038", "Sf_ID": "789", "ID": "1", "Provenance": "PubChem", "Name": "L-Glutamine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "",... | [{"Type": "isomeric", "String": "C(CC(=O)N)[C@@H](C(=O)O)N", "Sf_ID": "789", "Entry_ID": "bmse000038", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CC(=O)N)C(C(=O)O)N", "Sf_ID": "789", "Entry_ID": "bmse000038", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "783", "ID": "bmse000038", "Title": "L_glutamine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Originat... |
bmse000039 | 1 | C1=C(NC=N1)C[C@@H](C(=O)O)N | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 | L-Histidine | C6 H9 N3 O2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000039", "Sf_ID": "812", "ID": "1", "Provenance": "PubChem", "Name": "L-Histidine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": "",... | [{"Type": "isomeric", "String": "C1=C(NC=N1)C[C@@H](C(=O)O)N", "Sf_ID": "812", "Entry_ID": "bmse000039", "Comp_ID": "1"}, {"Type": "canonical", "String": "C1=C(NC=N1)CC(C(=O)O)N", "Sf_ID": "812", "Entry_ID": "bmse000039", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "806", "ID": "bmse000039", "Title": "L_histidine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2013-03-26", "Original_release_date": "2006-02-23", "Originat... |
bmse000040 | 1 | C(CO)[C@@H](C(=O)O)N | InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 | L-Homoserine | C4 H9 N O3 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000040", "Sf_ID": "833", "ID": "1", "Provenance": "PubChem", "Name": "L-Homoserine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "C(CO)[C@@H](C(=O)O)N", "Sf_ID": "833", "Entry_ID": "bmse000040", "Comp_ID": "1"}, {"Type": "canonical", "String": "C(CO)C(C(=O)O)N", "Sf_ID": "833", "Entry_ID": "bmse000040", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "827", "ID": "bmse000040", "Title": "L_homoserine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Origina... |
bmse000041 | 1 | CC[C@H](C)[C@@H](C(=O)O)N | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 | L-Isoleucine | C6 H13 N O2 | {"Sf_category": "chem_comp", "Sf_framecode": "chem_comp_1", "Entry_ID": "bmse000041", "Sf_ID": "855", "ID": "1", "Provenance": "PubChem", "Name": "L-Isoleucine", "Type": "non-polymer", "BMRB_code": "", "PDB_code": "", "Ambiguous_flag": "", "Initial_date": "", "Modified_date": "", "Release_status": "", "Replaced_by": ""... | [{"Type": "isomeric", "String": "CC[C@H](C)[C@@H](C(=O)O)N", "Sf_ID": "855", "Entry_ID": "bmse000041", "Comp_ID": "1"}, {"Type": "canonical", "String": "CCC(C)C(C(=O)O)N", "Sf_ID": "855", "Entry_ID": "bmse000041", "Comp_ID": "1"}] | {"Sf_category": "entry_information", "Sf_framecode": "entry_information", "Sf_ID": "849", "ID": "bmse000041", "Title": "L_isoleucine", "Type": "", "Version_type": "update", "Submission_date": "2006-02-23", "Accession_date": "2006-02-23", "Last_release_date": "2012-10-17", "Original_release_date": "2006-02-23", "Origina... |
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BMRB metabolomics
Source: https://bmrb.io/ftp/pub/bmrb/relational_tables/metabolomics/ . The acquired relational export is dated 2026-10-01. All original tables, including conditions, provenance, and auxiliary data, remain under source/. This is the small-molecule metabolomics collection, not the protein archive.
| Configuration | Records |
|---|---|
| structures | 3,629 |
| assigned_h_c | 2,265 |
| theoretical_h_c | 220 |
Chemical-shift lists are grouped by original Entry ID, shift-list ID, and component ID. Atom assignment indices and metadata remain in source JSON. No assignment is reassigned to a different atom. Explicit non-1H/non-13C isotopes are outside the processed H/C views; unspecified isotope labels remain in the source JSON. Invalid shift values remain in source JSON and are counted, rather than silently replaced. Structures prefer the source isomeric SMILES and retain all variants. Missing structure links stay null.
Assigned and theoretical shifts are separate. These are atom-assigned chemical-shift lists, not reconstructed 1D traces. Conditions, spectrometer metadata, and experiment references are retained; multiple spectrometers are not collapsed into a guessed acquisition frequency. Raw instrument files and the GISSMO library are separate resources. train is storage, not a benchmark split.
BMRB describes its metabolomics data as publicly available standards data and requests acknowledgement. This mirror preserves its data policy rather than asserting a new license. Cite BMRB and the original entry references/DOIs. Data quality remains the responsibility of the source depositors; full chemical validity has not been independently audited.
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