Summary

IMPPAT Phytochemical identifier: IMPHY009949

Phytochemical name: Elemadienonic acid

Synonymous chemical names:
beta-elemonic acid, elemonic acid, beta-

External chemical identifiers:
CID:5320604, SureChEMBL:SCHEMBL14571761

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Chemical structure information

SMILES:
CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(=O)C2(C)C)C)C(=O)O)C

InChI:
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)

InChIKey:
XLPAINGDLCDYQV-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))C=O)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.37

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Chemical structure download