Summary

IMPPAT Phytochemical identifier: IMPHY013845

Phytochemical name: Abieta-7,13-dien-18-oic acid

Synonymous chemical names:
resin acid

External chemical identifiers:
CID:90895, SureChEMBL:SCHEMBL2754762, MolPort-001-781-437

---

Chemical structure information

SMILES:
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C

InChI:
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

InChIKey:
RSWGJHLUYNHPMX-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=CCCCC6CC%10)))C)CCCC6C)C=O)O)))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3CCCCC3C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.868

---

Chemical structure download