Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014217

Phytochemical name: Hippuric acid

Synonymous chemical names:
hippuric acid

External chemical identifiers:
CID:CID_464, ChEMBL:CHEMBL461, ChEBI:CHEBI:18089, ZINC:ZINC000006344064, FDASRS:TE0865N2ET, SureChEMBL:SCHEMBL7486, MolPort-000-182-644

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Chemical structure information

SMILES:
O=C(c1ccccc1)NCC(=O)O

InChI:
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

InChIKey:
QIAFMBKCNZACKA-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))NCC=O)O

Functional groups:
cC(=O)NC, CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS095301, MSBNK-RIKEN_ReSpect-PS095302, MSBNK-Washington_State_Univ-BML81398, MSBNK-RIKEN_ReSpect-PS095304, MSBNK-RIKEN_ReSpect-PS095305, MSBNK-Washington_State_Univ-BML01204, MSBNK-Osaka_Univ-OUF00265, MSBNK-Washington_State_Univ-BML81395, MSBNK-Washington_State_Univ-BML81396, MSBNK-Washington_State_Univ-BML81397, MSBNK-RIKEN_ReSpect-PS095306, MSBNK-Osaka_Univ-OUF00264, MSBNK-RIKEN_ReSpect-PS095303, MSBNK-Keio_Univ-KO001094, MSBNK-Antwerp_Univ-METOX_P100101_EF88, MSBNK-Antwerp_Univ-METOX_P100101_FB57, MSBNK-Antwerp_Univ-METOX_P100105_F638, MSBNK-BGC_Munich-RP013001, MSBNK-BGC_Munich-RP013002, MSBNK-Keio_Univ-KO001095, MSBNK-BGC_Munich-RP013011, MSBNK-Keio_Univ-KO001091, MSBNK-Keio_Univ-KO001092, MSBNK-Keio_Univ-KO001093, MSBNK-BGC_Munich-RP013003

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.69

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Chemical structure download