Summary

IMPPAT Phytochemical identifier: IMPHY014295

Phytochemical name: (9Z,12Z)-15,16-Epoxy-9,12-octadecadienoic acid

Synonymous chemical names:
15,16-epoxy-9,12-octadecadienoic acid

External chemical identifiers:
CID:14212253, SureChEMBL:SCHEMBL3741569

---

Chemical structure information

SMILES:
CCC1OC1C/C=C/C/C=C/CCCCCCCC(=O)O

InChI:
InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10+

InChIKey:
HKSDVVJONLXYKL-QGCGKJESSA-N

DeepSMILES:
CCCOC3C/C=C/C/C=C/CCCCCCCC=O)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

---

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: Epoxy fatty acids, Other Octadecanoids

NP-Likeness score: 1.87

---

Chemical structure download