Basic information
- CAS
6061-95-6- Standard SMILES
CC(O)(C(=O)O)C(CC(=O)O)C(=O)O- InChIKey
HHKPKXCSHMJWCF-UHFFFAOYSA-N- Molecular formula
- C7H10O7
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.04265265
Overview
3-hydroxybutane-1,2,3-tricarboxylic acid is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a methylisocitric acid, a tertiary alcohol and a tricarboxylic acid. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.
Names & identifiers
- Preferred name
- Alpha-Methylisocitric Acid
- IUPAC
- 3-hydroxybutane-1,2,3-tricarboxylic acid
- English name
- threo-alpha-methylisocitrate
- Molecular formula
- C7H10O7
- Molecular weight
- 206.15
Names & synonyms
8518EC1Z2E2-Methylisocitric acidRefChem:555879.ALPHA.-METHYLISOCITRIC ACIDPENTARIC ACID, 3-CARBOXY-2,3-DIDEOXY-4-C-METHYL-Alpha-Methylisocitric Acid3-hydroxybutane-1,2,3-tricarboxylic acidthreo-alpha-Methylisocitrate6061-95-6alpha-Methylisocitrate3-Hydroxy-1,2,3-butanetricarboxylate3-Carboxy-2,3-dideoxy-4-C-methylpentaric acid
Show more names
DL-threo-alpha-MethylisocitrateUNII-8518EC1Z2E1,2,3-Butanetricarboxylic acid, 3-hydroxy-d.l-methylisocitratemethyl isocitric acidDL-Methylisocitric acid(2R,3S)2-methylisocitrateSCHEMBL321093
Database identifiers
- CAS
6061-95-6- PubChem CID
- 513
- DTXSID
DTXSID20976051- ChEBI
CHEBI:142525
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- LogP
- -0.993 · -0.993 (est)
- FDA UNII
- 8518 EC1Z2E · 8518EC1Z2E
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers1 total
BOC Sciences[email protected]
Additional notes
DefinitionChEBI: 3-hydroxybutane-1,2,3-tricarboxylic acid is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a tricarboxylic acid, a methylisocitric acid and a tertiary alcohol. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.
Related reactions
0 records
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Compound notes
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