Summary

IMPPAT Phytochemical identifier: IMPHY001719

Phytochemical name: Dihydrosterculic acid

Synonymous chemical names:
dihydrosterculic acid

External chemical identifiers:
CID:160788, ChEMBL:CHEMBL9106, SureChEMBL:SCHEMBL1631151, MolPort-044-637-533

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Chemical structure information

SMILES:
CCCCCCCCC1CC1CCCCCCCC(=O)O

InChI:
InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)

InChIKey:
PDXZQLDUVAKMBQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC3CCCCCCCC=O)O

Functional groups:
CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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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: Carbocyclic fatty acids

NP-Likeness score: 0.958

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Chemical structure download