Summary

IMPPAT Phytochemical identifier: IMPHY007896

Phytochemical name: 3,4-Dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

Synonymous chemical names:
dihydrogallic acid

External chemical identifiers:
CID:20871246, SureChEMBL:SCHEMBL13851176

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Chemical structure information

SMILES:
OC(=O)C1CC(=C(C(=O)C1)O)O

InChI:
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3,8,10H,1-2H2,(H,11,12)

InChIKey:
HMTHXCPTLNEEGY-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=CC=O)C6))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.925

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Chemical structure download