Summary

IMPPAT Phytochemical identifier: IMPHY010133

Phytochemical name: 15-Hydroxyabieta-7,13-dien-18-oic acid

Synonymous chemical names:
15-hydroxyabietic acid

External chemical identifiers:
CID:643004, ZINC:ZINC000032302901

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Chemical structure information

SMILES:
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(O)(C)C)C

InChI:
InChI=1S/C20H30O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h6,12,15-16,23H,5,7-11H2,1-4H3,(H,21,22)/t15-,16+,19+,20+/m0/s1

InChIKey:
BYQLYGRDILHOFF-LNKGRISISA-N

DeepSMILES:
OC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CO)C)C))))))))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: 2.86

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Chemical structure download