Malic acid
precursor
Showing entry for Malic acid
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
Structure for Malic acid
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-Q | Negative | high | View Spectrum | (71.013,0.15);(72.992,0.042);(115.003,0.212);(132.867,1.0);(133.013,0.033) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (71.0146,0.348);(72.9935,0.129);(89.0249,0.059);(115.0028,0.999);(133.0137,0.529) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red wine | Beverages, Alcoholic | Publications | Show | |
| White wine | Beverages, Alcoholic | Publications | Show |
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