Summary

IMPPAT Phytochemical identifier: IMPHY017246

Phytochemical name: 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Synonymous chemical names:
6-methylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid

External chemical identifiers:
CID:269494, SureChEMBL:SCHEMBL352543

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Chemical structure information

SMILES:
OC(=O)C1C2C=CC(C1C)C2

InChI:
InChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11)

InChIKey:
SSVKYZDOIWXDIO-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=CCC6C))C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 0.844

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Chemical structure download