Summary

IMPPAT Phytochemical identifier: IMPHY005558

Phytochemical name: 20-Methylhenicosanoic acid

Synonymous chemical names:
isobehenic acid

External chemical identifiers:
CID:5282603, ChEBI:84901, ZINC:ZINC000033820159, SureChEMBL:SCHEMBL2803079

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Chemical structure information

SMILES:
CC(CCCCCCCCCCCCCCCCCCC(=O)O)C

InChI:
InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

InChIKey:
HJVKLVGLKNGYGQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))C

Functional groups:
CC(=O)O

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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

NP-Likeness score: 0.412

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Chemical structure download