Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001746

Phytochemical name: Pyridoxine

Synonymous chemical names:
vitamin b6, pyridoxine

External chemical identifiers:
CID:CID_1054, ChEMBL:CHEMBL1364, ChEBI:CHEBI:16709, ZINC:ZINC000000049154, FDASRS:KV2JZ1BI6Z, SureChEMBL:SCHEMBL3506, MolPort-002-319-991

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Chemical structure information

SMILES:
OCc1c(CO)cnc(c1O)C

InChI:
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

InChIKey:
LXNHXLLTXMVWPM-UHFFFAOYSA-N

DeepSMILES:
OCccCO))cncc6O))C

Functional groups:
CO, cO, cnc

Link to spectral information:
MSBNK-Osaka_Univ-OUF00436, MSBNK-RIKEN_ReSpect-PS033207, MSBNK-RIKEN_ReSpect-PS033203, MSBNK-RIKEN_ReSpect-PS033202, MSBNK-RIKEN_ReSpect-PS033201, MSBNK-RIKEN-PR100602, MSBNK-RIKEN-PR100196, MSBNK-RIKEN-PR010229, MSBNK-Keio_Univ-KO003757, MSBNK-Keio_Univ-KO003756, MSBNK-ACES_SU-AS000477, MSBNK-Keio_Univ-KO003754, MSBNK-Keio_Univ-KO003753, MSBNK-Keio_Univ-KO001640, MSBNK-Keio_Univ-KO001639, MSBNK-Keio_Univ-KO001638, MSBNK-Keio_Univ-KO001637, MSBNK-Keio_Univ-KO001636, MSBNK-ACES_SU-AS001368, MSBNK-Keio_Univ-KO003755

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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: Pyridoxines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.636

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Chemical structure download