Summary

IMPPAT Phytochemical identifier: IMPHY011720

Phytochemical name: 12,13-Epoxy-9-octadecenoic acid

Synonymous chemical names:
12,13-epoxy-9-octadecenoic acid, 12,13-epoxy-octadec-9-enoic-acid

External chemical identifiers:
CID:5283014, ChEMBL:CHEMBL281291, ChEBI:165794, SureChEMBL:SCHEMBL1568580

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Chemical structure information

SMILES:
CCCCCC1OC1C/C=C/CCCCCCCC(=O)O

InChI:
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+

InChIKey:
CCPPLLJZDQAOHD-DHZHZOJOSA-N

DeepSMILES:
CCCCCCOC3C/C=C/CCCCCCCC=O)O

Functional groups:
C/C=C/C, CC(=O)O, CC1OC1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

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: Epoxy fatty acids

NP-Likeness score: 1.728

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Chemical structure download