Summary

IMPPAT Phytochemical identifier: IMPHY012295

Phytochemical name: Abietan-18-oic acid

Synonymous chemical names:
tetrahydroabietic acid

External chemical identifiers:
CID:95347, SureChEMBL:SCHEMBL12547269

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Chemical structure information

SMILES:
CC(C1CCC2C(C1)CCC1C2(C)CCCC1(C)C(=O)O)C

InChI:
InChI=1S/C20H34O2/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/h13-17H,5-12H2,1-4H3,(H,21,22)

InChIKey:
YPGLTKHJEQHKSS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC6)CCCC6C)CCCC6C)C=O)O)))))))))))))))C

Functional groups:
CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCCC12

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: 2.437

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Chemical structure download