Summary

IMPPAT Phytochemical identifier: IMPHY008480

Phytochemical name: Isomasticadienonalic acid

Synonymous chemical names:
isomasticadienonalic acid

External chemical identifiers:
CID:131751752

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Chemical structure information

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

InChI:
InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+

InChIKey:
CTZUXTNMDDRMNB-UFWORHAWSA-N

DeepSMILES:
O=CCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))C

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

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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: 3.436

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Chemical structure download