Summary

IMPPAT Phytochemical identifier: IMPHY006648

Phytochemical name: 7-Formylcyclopenta[c]pyran-4-carboxylic acid

Synonymous chemical names:
cerberinic acid

External chemical identifiers:
CID:71401376

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Chemical structure information

SMILES:
O=Cc1ccc2-c1cocc2C(=O)O

InChI:
InChI=1S/C10H6O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-5H,(H,12,13)

InChIKey:
SAUXEYGZKWTNEU-UHFFFAOYSA-N

DeepSMILES:
O=Ccccc-c5cocc6C=O)O

Functional groups:
cC(=O)O, cC=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccocc-2c1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 0.71

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Chemical structure download