Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001039

Phytochemical name: Heptanoic acid

Synonymous chemical names:
enanthic acid, enanthic-acid, enanthic acid (c7), heptylic acid, n-heptanoic acid, heptanoicacid, heptanoic acid

External chemical identifiers:
CID:CID_8094, ChEMBL:CHEMBL320358, ChEBI:CHEBI:45571, ZINC:ZINC000001577199, FDASRS:THE3YNP39D, SureChEMBL:SCHEMBL3564, MolPort-001-780-041

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Chemical structure information

SMILES:
CCCCCCC(=O)O

InChI:
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey:
MNWFXJYAOYHMED-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO001033, MSBNK-Keio_Univ-KO001034, MSBNK-Keio_Univ-KO001035, MSBNK-Keio_Univ-KO001036, MSBNK-RIKEN_ReSpect-PS024801, MSBNK-RIKEN_ReSpect-PS024802, MSBNK-RIKEN_ReSpect-PS024803

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids, Unsaturated fatty acids

NP-Likeness score: 0.771

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Chemical structure download