Identification

PhytoHub ID
PHUB002323
Name
Malic acid
Systematic Name
2-hydroxybutanedioic acid
Synonyms
  • 2-Hydroxybutanedioate
  • 2-Hydroxybutanedioic acid
  • 2-Hydroxyethane-1,2-dicarboxylic acid
  • 2-Hydroxysuccinic acid
  • DL-malic acid
  • hydroxybutanedioic acid
  • hydroxysuccinic acid
  • malate
  • Pomalus acid
  • α-hydroxysuccinic acid
CAS Number
6915-15-7, 617-48-1, 143435-96-5
Average Mass
134.087
Monoisotopic Mass
134.021523293
Chemical Formula
C4H6O5
IUPAC Name
2-hydroxybutanedioic acid
InChI Key
BJEPYKJPYRNKOW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
SMILES
OC(CC(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.18e+02 g/l
LogS (ALOGPS)
0.21
LogP (ALOGPS)
-0.87
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
94.83
Refractivity
24.8752
Polarizability
10.926274075614188
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.9130352388514544
pKa (strongest acidic)
3.1983571934669475
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow
White wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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