Summary

IMPPAT Phytochemical identifier: IMPHY007607

Phytochemical name: Limonenecarboxylic acid

Synonymous chemical names:
limonenecarboxylic acid

External chemical identifiers:
CID:96011116

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Chemical structure information

SMILES:
OC(=O)/C=C(/[C@@H]1CCC(=CC1)C)C

InChI:
InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,7,10H,4-6H2,1-2H3,(H,12,13)/b9-7+/t10-/m0/s1

InChIKey:
KENWRRUSJKMXOL-PCYYEKQGSA-N

DeepSMILES:
OC=O)/C=C/[C@@H]CCC=CC6))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.851

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Chemical structure download