Summary

IMPPAT Phytochemical identifier: IMPHY004180

Phytochemical name: 2-Cyclopentene-1-tridecanoic acid

Synonymous chemical names:
chaulmoogric, chaulmoogric acid, chaulmoogric-acid

External chemical identifiers:
CID:12302887, ChEBI:61389, ZINC:ZINC000003978630, SureChEMBL:SCHEMBL560850

---

Chemical structure information

SMILES:
OC(=O)CCCCCCCCCCCC[C@H]1C=CCC1

InChI:
InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1

InChIKey:
XMVQWNRDPAAMJB-KRWDZBQOSA-N

DeepSMILES:
OC=O)CCCCCCCCCCCC[C@H]C=CCC5

Functional groups:
CC(=O)O, CC=CC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

---

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: 1.128

---

Chemical structure download