Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014054

Phytochemical name: 8alpha-8-Hydroxy-12-oxo-13-abieten-18-oic acid

Synonymous chemical names:
8alpha-8-hydroxy-12-oxo-13-abieten-18-oic acid

External chemical identifiers:
CID:CID_245310

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Chemical structure information

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

InChI:
InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)

InChIKey:
BDGVLOCEQIJJDJ-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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: 2.603

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Chemical structure download