Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004381

Phytochemical name: Nicotinamide

Synonymous chemical names:
nicotinamide, niacinamide, vitamin b

External chemical identifiers:
CID:CID_936, ChEMBL:CHEMBL1140, ChEBI:CHEBI:17154, ZINC:ZINC000000005878, FDASRS:25X51I8RD4, SureChEMBL:SCHEMBL2926, MolPort-001-783-876

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Chemical structure information

SMILES:
NC(=O)c1cccnc1

InChI:
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

InChIKey:
DFPAKSUCGFBDDF-UHFFFAOYSA-N

DeepSMILES:
NC=O)ccccnc6

Functional groups:
cC(N)=O, cnc

Link to spectral information:
MSBNK-RIKEN-PR010181, MSBNK-RIKEN-PR100181, MSBNK-RIKEN-PR100401, MSBNK-RIKEN-PR100402, MSBNK-RIKEN_ReSpect-PS030801, MSBNK-RIKEN_ReSpect-PS030802, MSBNK-RIKEN_ReSpect-PS030804, MSBNK-Osaka_Univ-OUF00389, MSBNK-RIKEN_ReSpect-PS100901, MSBNK-RIKEN_ReSpect-PS100902, MSBNK-RIKEN_ReSpect-PS100903, MSBNK-RIKEN_ReSpect-PS100904, MSBNK-RIKEN_ReSpect-PS100905, MSBNK-RIKEN_ReSpect-PS030803, MSBNK-MetaboLights-ML005101, MSBNK-RIKEN-PR100182, MSBNK-LCSB-LU025105, MSBNK-ACES_SU-AS000833, MSBNK-BGC_Munich-RP022301, MSBNK-BGC_Munich-RP022302, MSBNK-BGC_Munich-RP022303, MSBNK-GL_Sciences_Inc-GLS00132, MSBNK-LCSB-LU025106, MSBNK-Keio_Univ-KO003583, MSBNK-Keio_Univ-KO003582, MSBNK-Keio_Univ-KO003585, MSBNK-Keio_Univ-KO003586, MSBNK-LCSB-LU025101, MSBNK-LCSB-LU025102, MSBNK-LCSB-LU025103, MSBNK-LCSB-LU025104, MSBNK-Keio_Univ-KO003584

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -1.299

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Chemical structure download