Summary

IMPPAT Phytochemical identifier: IMPHY005441

Phytochemical name: Calcium dihydrogen dimalate

Synonymous chemical names:
calcium malate

External chemical identifiers:
CID:165340, FDASRS:60BPR5N52W, SureChEMBL:SCHEMBL1577943

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Chemical structure information

SMILES:
OC(=O)CC(C(=O)[O-])O.OC(=O)CC(C(=O)[O-])O.[Ca+2]

InChI:
InChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2

InChIKey:
NVGFAQTYFPBKGP-UHFFFAOYSA-L

DeepSMILES:
OC=O)CCC=O)[O-]))O.OC=O)CCC=O)[O-]))O.[Ca+2]

Functional groups:
CC(=O)O, CC(=O)[O-], CO, [Ca+2]

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 0.434

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Chemical structure download