Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003245

Phytochemical name: Valeric acid

Synonymous chemical names:
valeric acid, valeric acid, pentanoic acid, n-valeric acid

External chemical identifiers:
CID:CID_7991, ChEMBL:CHEMBL268736, ChEBI:CHEBI:17418, ZINC:ZINC000031500905, FDASRS:GZK92PJM7B, SureChEMBL:SCHEMBL5886, MolPort-001-780-113

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Chemical structure information

SMILES:
CCCCC(=O)O

InChI:
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey:
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS031302, MSBNK-RIKEN_ReSpect-PS031301, MSBNK-Keio_Univ-KO001994, MSBNK-Keio_Univ-KO001995, MSBNK-Keio_Univ-KO001992, MSBNK-Keio_Univ-KO001991, MSBNK-Fac_Eng_Univ_Tokyo-JP009179, MSBNK-Keio_Univ-KO001993

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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: 0.563

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Chemical structure download