Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID000196
Phytochemical name: Docosanoic acid
Synonymous chemical names:docosanoic acid,, behenic acid, behenicacid(c22_0), behenic-acid, n-docosanoic acid, behenic, docosanoic acid
External chemical identifiers:CID:CID_8215, ChEMBL:CHEMBL1173474, ChEBI:CHEBI:28941, ZINC:ZINC000006920378, FDASRS:H390488X0A, SureChEMBL:SCHEMBL6579, MolPort-000-715-762
Chemical structure information
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OInChI:
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)InChIKey:
UKMSUNONTOPOIO-UHFFFAOYSA-NDeepSMILES:
CCCCCCCCCCCCCCCCCCCCCC=O)OFunctional groups:
CC(=O)OLink to spectral information:
MSBNK-RIKEN_ReSpect-PS067801, MSBNK-BS-BS003890, MSBNK-BS-BS003889, MSBNK-BS-BS003888, MSBNK-Osaka_Univ-OUF00124, MSBNK-BS-BS003886, MSBNK-Antwerp_Univ-METOX_N104358_5CB7, MSBNK-Antwerp_Univ-METOX_N104326_B8BB, MSBNK-Antwerp_Univ-METOX_N104326_9CB7, MSBNK-BS-BS003887
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: 0.289
Chemical structure download
