(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
Basic information
- CAS
71183-66-9- Standard SMILES
C[C@](O)(C(=O)O)[C@H](CC(=O)O)C(=O)O- InChIKey
HHKPKXCSHMJWCF-WVBDSBKLSA-N- Molecular formula
- C7H10O7
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.04265265
Overview
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid is a 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.
Names & identifiers
- Preferred name
- (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
- IUPAC
- (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
- English name
- DL-threo-2-Methylisocitrate
- Molecular formula
- C7H10O7
- Molecular weight
- 206.15
Names & synonyms
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acidCHEBI:15607RefChem:1049984DL-threo-2-methylisocitrate71183-66-9Methylisocitric acid3-carboxy-2,3-dideoxy-4-C-methyl-L-threo-pentaric acidthreo-Pentaric acid, 3-carboxy-2,3-dideoxy-4-C-methyl-orb1706207SCHEMBL1533821DTXSID301209270LMFA01050444
Show more names
DLthreo2methylisocitrate,DL threo 2 methylisocitrate3-Carboxy-2,3-dideoxy-4-C-methyl-DL-threo-pentaric acid(2RS,3SR)-2-Methylisocitric acid sodium saltthreo-Pentaric acid, 3-carboxy-2,3-dideoxy-4-C-methyl- (9CI)
AKOS030526883DB04072DA-52611HY-16581NS00068433C04593T19292Q27098140
Database identifiers
- CAS
71183-66-9- PubChem CID
- 5459784
- DTXSID
DTXSID301209270
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
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
Physicochemical properties
- Boiling point
- 331 · 331.0±42.0 °C(Predicted)
- Density
- 1.637 · 1.637±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- pka
- 3.2 · 3.20±0.16(Predicted)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 24 · NA.24
Chemistry & industry
Applications
Usesclinical testing
Additional notes
DefinitionChEBI: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid is a 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.
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