Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002806

Phytochemical name: Tridecanoic acid

Synonymous chemical names:
tridecanoic acid, tridecanoicacid, Tridecanoic acid, tri-decanoic

External chemical identifiers:
CID:CID_12530, ChEMBL:CHEMBL107874, ChEBI:CHEBI:45919, ZINC:ZINC000001628119, FDASRS:19936LIY2V, SureChEMBL:SCHEMBL22778, MolPort-001-780-047

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Chemical structure information

SMILES:
CCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey:
SZHOJFHSIKHZHA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-BS-BS003880, MSBNK-BS-BS003881, MSBNK-BS-BS003882

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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: 0.462

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Chemical structure download