Summary

IMPPAT Phytochemical identifier: IMPHY008730

Phytochemical name: Jatamansic acid

Synonymous chemical names:
jatamansic acid, jatamansic-acid

Chemical structure information

SMILES:
CC(C1=CC=C([C@@H]2[C@H](C1)[C@H](C)CC2)C(=O)O)C

InChI:
InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17)/t10-,12-,14-/m1/s1

InChIKey:
BYNOGUXCVFZVPZ-MPKXVKKWSA-N

DeepSMILES:
CCC=CC=C[C@@H][C@H]C7)[C@H]C)CC5)))))C=O)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCC2C=C1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.243

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Chemical structure download