Summary

IMPPAT Phytochemical identifier: IMPHY012652

Phytochemical name: Pentacontanoic acid

Synonymous chemical names:
pentacontanoic acid

External chemical identifiers:
CID:636285, SureChEMBL:SCHEMBL8773682

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI:
InChI=1S/C50H100O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50(51)52/h2-49H2,1H3,(H,51,52)

InChIKey:
OTSHGGQLJNACDK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O

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: Mycolic acids

NP-Likeness score: 0.133

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Chemical structure download