Summary

IMPPAT Phytochemical identifier: IMPHY017644

Phytochemical name: Abieta-8,12-diene

Synonymous chemical names:
(abieta-8,12-diene), abieta-8,12-diene

External chemical identifiers:
CID:6431125

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Chemical structure information

SMILES:
CC(C1=CCC2=C(C1)CCC1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18?,20-/m1/s1

InChIKey:
BGVUIJDZTQIJIO-ROPPNANJSA-N

DeepSMILES:
CCC=CCC=CC6)CCC[C@]6C)CCCC6C)C))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2=C(C1)CCC1CCCCC21

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: 2.82

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Chemical structure download