Summary

IMPPAT Phytochemical identifier: IMPHY006751

Phytochemical name: Isomasticadienoic acid

Synonymous chemical names:
isomasticadienonic acid

External chemical identifiers:
CID:15559980, ZINC:ZINC000255222365

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Chemical structure information

SMILES:
C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)C

InChI:
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)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/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24-,28+,29-,30+/m0/s1

InChIKey:
KDCSSVADTHDYGI-WDFVIKIOSA-N

DeepSMILES:
C[C@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)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

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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: 3.377

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Chemical structure download