Summary

IMPPAT Phytochemical identifier: IMPHY004905

Phytochemical name: Ximenynic acid

Synonymous chemical names:
santalbic acid, ximenynic acid

External chemical identifiers:
CID:5312688, ChEMBL:CHEMBL1967321, ChEBI:165495, ZINC:ZINC000001556943, FDASRS:IA0Z48P13W, SureChEMBL:SCHEMBL40759

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Chemical structure information

SMILES:
CCCCCC/C=C/C#CCCCCCCCC(=O)O

InChI:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+

InChIKey:
VENIIVIRETXKSV-BQYQJAHWSA-N

DeepSMILES:
CCCCCC/C=C/C#CCCCCCCCC=O)O

Functional groups:
CC#C/C=C/C, 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 acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.759

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Chemical structure download