Summary

IMPPAT Phytochemical identifier: IMPHY002054

Phytochemical name: Isocitric acid

Synonymous chemical names:
isocitric, isocitric acid, isocitric-acid

External chemical identifiers:
CID:1198, ChEMBL:CHEMBL539669, ChEBI:30887, FDASRS:9RW6G5D4MQ, SureChEMBL:SCHEMBL8373, MolPort-004-964-128

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Chemical structure information

SMILES:
OC(=O)CC(C(C(=O)O)O)C(=O)O

InChI:
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

InChIKey:
ODBLHEXUDAPZAU-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCC=O)O))O))C=O)O

Functional groups:
CC(=O)O, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 1.222

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Chemical structure download