Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005507

Phytochemical name: Histamine

Synonymous chemical names:
histamine

External chemical identifiers:
CID:CID_774, ChEMBL:CHEMBL90, ChEBI:CHEBI:18295, ZINC:ZINC000000388081, FDASRS:820484N8I3, SureChEMBL:SCHEMBL2279, MolPort-002-042-264

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Chemical structure information

SMILES:
NCCc1cnc[nH]1

InChI:
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

InChIKey:
NTYJJOPFIAHURM-UHFFFAOYSA-N

DeepSMILES:
NCCccnc[nH]5

Functional groups:
CN, cnc, c[nH]c

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS012601, MSBNK-Washington_State_Univ-BML81401, MSBNK-Washington_State_Univ-BML81400, MSBNK-RIKEN_ReSpect-PS012603, MSBNK-RIKEN_ReSpect-PS012602, MSBNK-Washington_State_Univ-BML81402, MSBNK-RIKEN-PR100071, MSBNK-Keio_Univ-KO003131, MSBNK-Osaka_Univ-OUF00266, MSBNK-Keio_Univ-KO003132, MSBNK-Keio_Univ-KO003130, MSBNK-Keio_Univ-KO003129, MSBNK-Keio_Univ-KO003128, MSBNK-Athens_Univ-AU530907, MSBNK-RIKEN-PR010122

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c[nH]cn1

Scaffold Graph/Node level:
C1CNCN1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Amines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: -0.25

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Chemical structure download