(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate

Details

• Internal ID: 82f9059b-860e-4577-92ab-6fdae11291c7
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives
• IUPAC Name: (3R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
• SMILES (Canonical): C(C(C(=O)C(=O)O)O)OP(=O)(O)O
• SMILES (Isomeric): C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1
• InChI Key: MZJFVXDTNBHTKZ-UWTATZPHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇O₈P
• Molecular Weight: 214.07 g/mol
• Exact Mass: 213.98785418 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -2.70

Synonyms

• (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
• 2-Oxo-3-hydroxy-4-phosphobutanoate
• alpha-Keto-3-hydroxy-4-phosphobutyrate
• 2-Oxo-3-hydroxy-4-phosphobutanoic acid
• (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoic acid
• (3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid
• SCHEMBL2510085
• CHEBI:27951
• DTXSID701344832
• (3R)-3-Hydroxy-2-oxo-4-phosphooxybutanoate
• C06054
• Q27103419

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.89%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	90.48%	94.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.00%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	83.60%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.40%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.68%	96.00%

Plants that contains it

• Solanum lycopersicum

Cross-Links

• PubChem: 21145142
• LOTUS: LTS0159223
• wikiData: Q27103419