accession stringlengths 9 9 | name stringlengths 3 356 | smiles stringlengths 1 1.33k ⌀ | inchi stringlengths 10 1.92k ⌀ | inchikey stringlengths 27 27 ⌀ | chemical_formula stringlengths 1 19 ⌀ | creation_date stringlengths 23 23 | update_date stringlengths 23 23 | source_archive stringclasses 7
values | source_record_json stringlengths 666 32k |
|---|---|---|---|---|---|---|---|---|---|
NP0000001 | Strychnine | [H]C1=C([H])C([H])=C2C(=C1[H])N1C(=O)C([H])([H])[C@]3([H])OC([H])([H])C([H])=C4C([H])([H])N5C([H])([H])C([H])([H])[C@]22[C@]5([H])C([H])([H])[C@]4([H])[C@]3([H])[C@]12[H] | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 | QMGVPVSNSZLJIA-FVWCLLPLSA-N | C21H22N2O2 | 2019-05-20 17:30:31 UTC | 2024-09-03 04:21:43 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2019-05-20 17:30:31 UTC", "update_date": "2024-09-03 04:21:43 UTC", "accession": "NP0000001", "secondary_accessions": null, "name": "Strychnine", "description": "Strychnine, also known as strychnin, is an extremely poisonous and bitter indoline alkaloid. It belongs to the class of o... |
NP0000003 | Psoralen | O=C1OC2=CC3=C(C=CO3)C=C2C=C1 | InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H | ZCCUUQDIBDJBTK-UHFFFAOYSA-N | C11H6O3 | 2012-09-11 19:04:36 UTC | 2024-09-03 04:16:58 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2012-09-11 19:04:36 UTC", "update_date": "2024-09-03 04:16:58 UTC", "accession": "NP0000003", "secondary_accessions": null, "name": "Psoralen", "description": "Psoralen, also known as psoralene, ficusin or manaderm, belongs to the class of organic compounds known as psoralens. These... |
NP0000004 | Cotinine | CN1C(CCC1=O)C1=CN=CC=C1 | InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 | UIKROCXWUNQSPJ-UHFFFAOYSA-N | C10H12N2O | 2005-11-16 15:48:42 UTC | 2024-09-03 04:17:59 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:17:59 UTC", "accession": "NP0000004", "secondary_accessions": null, "name": "Cotinine", "description": "Cotinine is an alkaloid found in tobacco (Nicotiana tabacum). Cotinine belongs to the class of organic compounds known as p... |
NP0000005 | Coumarin | O=C1OC2=CC=CC=C2C=C1 | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | C9H6O2 | 2005-11-16 15:48:42 UTC | 2024-09-03 04:16:50 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:16:50 UTC", "accession": "NP0000005", "secondary_accessions": null, "name": "Coumarin", "description": "Coumarin belongs to the class of chemicals known as chromenones. Specifically it is a chromenone having the keto group loca... |
NP0000006 | Anabasine | C1CCC(NC1)C1=CN=CC=C1 | InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2 | MTXSIJUGVMTTMU-UHFFFAOYSA-N | C10H14N2 | 2006-08-13 17:16:37 UTC | 2021-10-07 20:41:06 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-08-13 17:16:37 UTC", "update_date": "2021-10-07 20:41:06 UTC", "accession": "NP0000006", "secondary_accessions": null, "name": "Anabasine", "description": "Anabasine is a pyridine and piperidine alkaloid found in the Tree Tobacco (Nicotiana glauca) plant, a close relative of th... |
NP0000007 | Canthaxanthin | [H]/C(=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C1=C(C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])C1=C(C(=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H]... | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | FDSDTBUPSURDBL-DKLMTRRASA-N | C40H52O2 | 2006-05-22 15:12:37 UTC | 2021-08-19 20:22:27 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-05-22 15:12:37 UTC", "update_date": "2021-08-19 20:22:27 UTC", "accession": "NP0000007", "secondary_accessions": null, "name": "Canthaxanthin", "description": "Canthaxanthin, also known as Cantaxanthin, Cantaxanthine, or Canthaxanthine is a keto-carotenoid, a pigment widely dis... |
NP0000008 | Berberine | COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 | YBHILYKTIRIUTE-UHFFFAOYSA-N | C20H18NO4 | 2006-08-12 20:17:34 UTC | 2021-08-19 20:22:28 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-08-12 20:17:34 UTC", "update_date": "2021-08-19 20:22:28 UTC", "accession": "NP0000008", "secondary_accessions": null, "name": "Berberine", "description": "Berberine is a quaternary ammonium salt that belongs to the protoberberine group of benzylisoquinoline alkaloids. Chemical... |
NP0000009 | Caffeine | CN1C=NC2=C1C(=O)N(C)C(=O)N2C | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | RYYVLZVUVIJVGH-UHFFFAOYSA-N | C8H10N4O2 | 2006-02-16 08:53:46 UTC | 2024-09-03 04:16:08 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-02-16 08:53:46 UTC", "update_date": "2024-09-03 04:16:08 UTC", "accession": "NP0000009", "secondary_accessions": null, "name": "Caffeine", "description": "Caffeine is a methyl xanthine alkaloid that is also classified as a purine. Formally, caffeine belongs to the class of org... |
NP0000010 | Petroselinic acid | CCCCCCCCCCCC=CCCCCC(O)=O | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20) | CNVZJPUDSLNTQU-UHFFFAOYSA-N | C18H34O2 | 2006-05-22 14:17:35 UTC | 2024-09-03 04:18:16 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-05-22 14:17:35 UTC", "update_date": "2024-09-03 04:18:16 UTC", "accession": "NP0000010", "secondary_accessions": null, "name": "Petroselinic acid", "description": "Petroselinic acid, also known as (6Z)-Octadecenoic acid, is an 18-carbon unsaturated fatty acid that occurs natura... |
NP0000011 | Eugenol | COC1=CC(CC=C)=CC=C1O | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 | RRAFCDWBNXTKKO-UHFFFAOYSA-N | C10H12O2 | 2007-01-23 13:27:56 UTC | 2024-09-03 04:15:58 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2007-01-23 13:27:56 UTC", "update_date": "2024-09-03 04:15:58 UTC", "accession": "NP0000011", "secondary_accessions": null, "name": "Eugenol", "description": "Eugenol or 4-allyl-2-methoxyphenol is classified as a phenylpropanoid, formally derived from guaiacol, with an allyl chain p... |
NP0000012 | Allantoin | NC(=O)NC1NC(=O)NC1=O | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) | POJWUDADGALRAB-UHFFFAOYSA-N | C4H6N4O3 | 2005-11-16 15:48:42 UTC | 2024-09-03 04:16:53 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:16:53 UTC", "accession": "NP0000012", "secondary_accessions": null, "name": "Allantoin", "description": "Allantoin is a diureide of glyoxylic acid with the chemical formula C4H6N4O3. It is also called 5-ureidohydantoin or glyox... |
NP0000013 | Vanillic acid | COC1=C(O)C=CC(=C1)C(O)=O | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) | WKOLLVMJNQIZCI-UHFFFAOYSA-N | C8H8O4 | 2005-11-16 15:48:42 UTC | 2024-09-03 04:19:21 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:19:21 UTC", "accession": "NP0000013", "secondary_accessions": null, "name": "Vanillic acid", "description": "Vanillic acid is a phenolic acid found in some forms of vanilla and many other plant extracts. It is a flavoring and s... |
NP0000014 | Trehalose | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 | HDTRYLNUVZCQOY-LIZSDCNHSA-N | C12H22O11 | 2005-11-16 15:48:42 UTC | 2021-08-19 20:22:28 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2021-08-19 20:22:28 UTC", "accession": "NP0000014", "secondary_accessions": null, "name": "Trehalose", "description": "Trehalose, also known as mycose, is a 1-alpha (disaccharide) sugar found extensively but not abundantly in nature. It is t... |
NP0000015 | Itaconic acid | OC(=O)CC(=C)C(O)=O | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) | LVHBHZANLOWSRM-UHFFFAOYSA-N | C5H6O4 | 2006-05-22 14:17:36 UTC | 2024-09-03 04:18:32 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-05-22 14:17:36 UTC", "update_date": "2024-09-03 04:18:32 UTC", "accession": "NP0000015", "secondary_accessions": null, "name": "Itaconic acid", "description": "Itaconic acid is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a... |
NP0000016 | Muramic acid | C[C@@H](O[C@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O | InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7+,9-/m1/s1 | MSFSPUZXLOGKHJ-LEISLEKSSA-N | C9H17NO7 | 2006-05-22 15:12:45 UTC | 2021-06-29 00:47:43 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2006-05-22 15:12:45 UTC", "update_date": "2021-06-29 00:47:43 UTC", "accession": "NP0000016", "secondary_accessions": null, "name": "Muramic acid", "description": "Muramic acid is an amino sugar acid. In terms of chemical composition, it is the ether of lactic acid and glucosamine. ... |
NP0000017 | Gentisic acid | OC(=O)C1=C(O)C=CC(O)=C1 | InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) | WXTMDXOMEHJXQO-UHFFFAOYSA-N | C7H6O4 | 2005-11-16 15:48:42 UTC | 2024-09-03 04:19:19 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:19:19 UTC", "accession": "NP0000017", "secondary_accessions": null, "name": "Gentisic acid", "description": "Gentisic acid, also known as gentisate or 2,5-dioxybenzoate, belongs to the class of organic compounds known as hydrox... |
NP0000018 | Trigonelline | C[N+]1=CC=CC(=C1)C([O-])=O | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 | WWNNZCOKKKDOPX-UHFFFAOYSA-N | C7H7NO2 | 2005-11-16 15:48:42 UTC | 2024-09-03 04:16:28 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2024-09-03 04:16:28 UTC", "accession": "NP0000018", "secondary_accessions": null, "name": "Trigonelline", "description": "Trigonelline, also known as caffearin or gynesine, belongs to the class of organic compounds known as alkaloids and der... |
NP0000019 | p-Anisic acid | COC1=CC=C(C=C1)C(O)=O | InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) | ZEYHEAKUIGZSGI-UHFFFAOYSA-N | C8H8O3 | 2005-11-16 15:48:42 UTC | 2021-10-07 20:40:08 UTC | metadata_NP0000001_NP0050000.zip | {"version": "1.0", "creation_date": "2005-11-16 15:48:42 UTC", "update_date": "2021-10-07 20:40:08 UTC", "accession": "NP0000019", "secondary_accessions": null, "name": "p-Anisic acid", "description": "p-Anisic acid, also known as 4-anisate or draconic acid, belongs to the class of organic compounds known as p-methoxyb... |
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NP-MRD
Source: https://np-mrd.org/downloads . License and attribution: https://np-mrd.org/about . The source permits attribution-based non-commercial redistribution under CC BY-NC 4.0.
Contains 289,609 structure records from the 2025-08-01 metadata export, 2025-08-01 assignment/unassigned peak lists, and 2024-09-11 backfilled peak lists. Original archives are retained under source/, including original 2D files; only 1D backfilled files are exposed in the processed view. No chemistry filter or deduplication was added.
| Configuration | Records |
|---|---|
| structures | 289,609 |
| experimental_assignments | 1,491 |
| unassigned_peaklists | 871 |
| backfilled_1d_peaklists | 538,464 |
Metadata records are retained in source_record_json, with identity fields exposed directly. Spectral source text and member names are retained. Explicit H/C atom labels produce chemical-shift lists; known Hz/ppm/intensity CSVs produce coordinate arrays. Atom/ppm header tables provide ppm arrays but do not imply a nucleus; peak counts and multiplet labels stay in raw text and are not converted to intensities. Source list-valued shifts remain in h_shift_groups/c_shift_groups without assuming they are ranges or taking a midpoint. NA/unassigned values remain in raw text and do not become fabricated shifts. Other formats or errors remain visible in parse_status and original text. Explicitly named 2D assignment files are outside the processed 1D scope and remain in source archives.
Backfilled experimental/simulated/predicted labels are not supplied by these metadata exports. Evidence stays unspecified_backfilled; do not treat this view as verified experimental spectra. Nuclei are populated only from explicit H/C atom labels; coordinate-only files have null nucleus. Experimental-assignment and unassigned-source views remain separate. The 2025 structure export and 2024 backfilled export dates are preserved rather than presented as one release. FIDs, dense nmrML, and JCAMP archives are not part of this acquisition.
train is a storage convention, not a benchmark split. Structure links use original NP-MRD accessions; missing links are retained. Atom indices and isotope/stereochemical representations are not remapped. Full chemical validity and spectral-label accuracy have not been independently audited.
Citation: Wishart et al., The Natural Products Magnetic Resonance Database (NP-MRD) for 2025. Nucleic Acids Research. https://doi.org/10.1093/nar/gkae1067
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