Summary

IMPPAT Phytochemical identifier: IMPHY001803

Phytochemical name: Methyl sterculate

Synonymous chemical names:
methyl sterculate

External chemical identifiers:
CID:115261, ZINC:ZINC000070455441, SureChEMBL:SCHEMBL17364256, MolPort-019-879-244

---

Chemical structure information

SMILES:
CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC

InChI:
InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3

InChIKey:
CMRNMZJAUFXOQF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=CC3)CCCCCCCC=O)OC

Functional groups:
CC1=C(C)C1, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Carbocyclic fatty acids

NP-Likeness score: 0.603

---

Chemical structure download