Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002890

Phytochemical name: Heneicosanoic acid

Synonymous chemical names:
n-heneicosanoic acid, heneicosanoic acid

External chemical identifiers:
CID:CID_16898, ChEMBL:CHEMBL1172909, ChEBI:CHEBI:39248, ZINC:ZINC000006920377, FDASRS:NRY04FUK8H, SureChEMBL:SCHEMBL63618, MolPort-003-935-581

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

InChIKey:
CKDDRHZIAZRDBW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-BS-BS003933, MSBNK-BS-BS003934, MSBNK-BS-BS003935, MSBNK-BS-BS003936

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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: Unsaturated fatty acids

NP-Likeness score: 0.302

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Chemical structure download