Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004993

Phytochemical name: Isocitric acid

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

External chemical identifiers:
CID:CID_1198, ChEMBL:CHEMBL539669, ChEBI:CHEBI:30887, FDASRS:9RW6G5D4MQ, SureChEMBL:SCHEMBL8373, MolPort-004-964-128

---

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

Link to spectral information:
MSBNK-NAIST-KNA00792, MSBNK-NAIST-KNA00793, MSBNK-Keio_Univ-KO001162, MSBNK-RIKEN_ReSpect-PS021707, MSBNK-NAIST-KNA00423, MSBNK-NAIST-KNA00794, MSBNK-NAIST-KNA00422, MSBNK-Keio_Univ-KO001160, MSBNK-NAIST-KNA00420, MSBNK-Keio_Univ-KO001164, MSBNK-Keio_Univ-KO001163, MSBNK-Keio_Univ-KO001161, MSBNK-NAIST-KNA00421

---

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

---

Chemical structure download