Summary

IMPPAT Phytochemical identifier: IMPHY005445

Phytochemical name: Isoricinoleic Acid

Synonymous chemical names:
9-d-hydroxy-cis-12-octadecenoic acid, 9-hydroxy-cis-12-octadecenoic acid (isoricinoleic acid), isoricinoleic acid

External chemical identifiers:
CID:5282941, ChEBI:165774, SureChEMBL:SCHEMBL16774496

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Chemical structure information

SMILES:
CCCCC/C=CCCC(CCCCCCCC(=O)O)O

InChI:
InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-

InChIKey:
BNZYDQIAPCVNAT-VURMDHGXSA-N

DeepSMILES:
CCCCC/C=CCCCCCCCCCCC=O)O)))))))))O

Functional groups:
C/C=CC, CC(=O)O, CO

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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, Octadecanoids

NP Classifier Class: Hydroxy fatty acids, Other Octadecanoids

NP-Likeness score: 1.56

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Chemical structure download