Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017942

Phytochemical name: Abietic Acid

Synonymous chemical names:
Abietic Acid

External chemical identifiers:
CID:CID_10569, ChEMBL:CHEMBL71893, ChEBI:CHEBI:28987, ZINC:ZINC000002267806, FDASRS:V3DHX33184, SureChEMBL:SCHEMBL28888, Molport-002-507-350

---

Chemical structure information

SMILES:
CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(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)/t16-,17+,19+,20+/m0/s1

InChIKey:
RSWGJHLUYNHPMX-ONCXSQPRSA-N

DeepSMILES:
CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCC[C@@]6C)C=O)O)))))))))))))C

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML80662, MSBNK-Washington_State_Univ-BML80663, MSBNK-Washington_State_Univ-BML80661, MSBNK-CASMI_2016-SM833703, MSBNK-Washington_State_Univ-BML00387, MSBNK-Washington_State_Univ-BML00381, MSBNK-Washington_State_Univ-BML80660

---

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