Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015219

Phytochemical name: Mesaconic acid

Synonymous chemical names:
mesaconic acid

External chemical identifiers:
CID:CID_638129, ChEBI:CHEBI:16600, ZINC:ZINC000004501410, FDASRS:90UTM639KK, SureChEMBL:SCHEMBL28517, MolPort-001-779-976

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Chemical structure information

SMILES:
OC(=O)/C=C(/C(=O)O)\C

InChI:
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

InChIKey:
HNEGQIOMVPPMNR-NSCUHMNNSA-N

DeepSMILES:
OC=O)/C=C/C=O)O))\C

Functional groups:
C/C(=C\C(=O)O)C(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS009307, MSBNK-RIKEN_ReSpect-PS009302, MSBNK-RIKEN_ReSpect-PS009303, MSBNK-RIKEN-PR100510, MSBNK-RIKEN-PR010190, MSBNK-RIKEN_ReSpect-PS009301

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 1.551

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Chemical structure download