6-Phosphogluconic acid

Details

• Internal ID: 8096a3c2-8796-4726-8abd-bb91f54cb3da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates
• IUPAC Name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
• SMILES (Canonical): C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
• SMILES (Isomeric): C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
• InChI Key: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
• Popularity: 827 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃O₁₀P
• Molecular Weight: 276.14 g/mol
• Exact Mass: 276.02463360 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -4.50

Synonyms

• 921-62-0
• 6-Phosphogluconate
• 6-phospho-D-gluconic acid
• 6-phospho-D-gluconate
• 6-O-phosphono-D-gluconic acid
• Gluconic acid-6-phosphate
• 6-phosphogluconic acid barium salt
• (2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(phosphonooxy)hexanoic acid
• D-Gluconic acid 6-(dihydrogen phosphate)
• CHEBI:48928
• W31WK7B8U0
• CHEMBL1230513
• (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
• 1pgp
• 6PG
• UNII-W31WK7B8U0
• 6-p-gluconate
• EINECS 213-069-9
• D-Gluconic acid, 6-(dihydrogen phosphate)
• bmse000198
• D-Gluconic acid 6-phosphate
• SCHEMBL50297
• DTXSID00872623
• BDBM50045357
• AKOS015916651
• DB02076
• PD060249
• HY-113514
• CS-0062500
• C00345
• Q245501
• 8BFF71FD-2D1E-48A7-BA6D-83CC49D8B9EB
• (2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(phosphonooxy)hexanoicacid

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
CHEMBL4040	P28482	MAP kinase ERK2	96.87%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.45%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.19%	95.17%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	91.80%	94.01%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.32%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.37%	98.75%

Plants that contains it

• Arabidopsis thaliana
• Solanum lycopersicum

Cross-Links

• PubChem: 91493
• LOTUS: LTS0210916
• wikiData: Q245501