Standard Compound Records

Database Entry: cq_14339

2D-Structure

3D-Structure

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Basic Information

Name:MALATE ION
Synonyms:MALATE ION;(2R)-2,4-dihydroxy-4-oxo-butanoate
Molecular Weight:133.0795
Formula:C4H5O5-
CAS:
Isomeric SMILES:C([C@H](C(=O)[O-])O)C(=O)O
Canonical SMILES:OC(CC(O)=O)C([O-])=O
InChI:InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:542.14 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.98 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|MLT|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C411107,6,1444176.5N_AN_AN_A
2O761188N_AN_AN_AN_A
3O651198N_AN_AN_AN_A
4C3141311,10,13,52276.1N_AN_AN_A
5O10914,255N_AN_AN_AN_A
6C2131214,12,3,41140.9N_AN_AN_A
7C4121113,8,933177.5N_AN_AN_A
8O871266N_AN_AN_AN_A
9O9812,176N_AN_AN_AN_A
10H5414N_AN_A4.41N_AN_AN_A
11H2210N_AN_A4.14N_AN_AN_A
12H3313N_AN_A2.585N_AN_AN_A
13H4313N_AN_A2.835N_AN_AN_A
14H119N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:133.013698271
C13N14 Mass data:137.027117622
C12N15 Mass data:133.013698271
C13N15 Mass data:137.027117622

Miscellanea

Order_Status:Not ordered
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:|cq_00109||cq_00351||cq_00485|
Comments: