Summary

IMPPAT Phytochemical identifier: IMPHY007469

Phytochemical name: Brevifolincarboxylic acid

Synonymous chemical names:
brevifolin carboxylic acid, brevifolin-carboxylic-acid

External chemical identifiers:
CID:9838995, SureChEMBL:SCHEMBL1499932, MolPort-044-727-228

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Chemical structure information

SMILES:
OC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O

InChI:
InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)

InChIKey:
JFJWMFPFMLRLMI-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O

Functional groups:
CC(=O)O, c=O, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2c1oc(=O)c1ccccc21

Scaffold Graph/Node level:
OC1CCC2C3CCCCC3C(O)OC12

Scaffold Graph level:
CC1CC2C(C)CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.783

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Chemical structure download