(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

Details

• Internal ID: e56f073a-1e00-430a-94fc-10fe4016bbb1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• SMILES (Canonical): C(C(C(C(C(=O)CO)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
• InChI Key: BJHIKXHVCXFQLS-PQLUHFTBSA-N
• Popularity: 1,329 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₆
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.06338810 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -3.20

Synonyms

• (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• d-lyxo-hexulose
• lyxo-2-Hexulose
• 17598-81-1
• Tagatose, D-
• Naturlose
• keto-D-tagatose
• Tagatose [NF]
• CHEBI:47693
• T7A20Y888Y
• Tagatose (NF)
• REl-(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• DL-Tagatose
• Tagatose, D- (8CI)
• EINECS 201-772-3
• UNII-T7A20Y888Y
• MFCD00134449
• D-TAGATOSE [MI]
• D-TAGATOSE [FCC]
• TAGATOSE [MART.]
• TAGATOSE [USP-RS]
• SCHEMBL4035
• TAGATOSE, D- [II]
• CHEMBL1236183
• BJHIKXHVCXFQLS-PQLUHFTBSA-N
• D-(-)-Tagatose, >=98.5%
• GEO-02222
• s5387
• D-(-)-Tagatose, analytical standard
• AKOS015856492
• AKOS015902493
• CCG-266424
• DB04936
• NCGC00248704-01
• AS-44378
• HY-42680
• CS-0028435
• T1501
• A11737
• D09007
• Q414089
• W-200517
• Tagatose, United States Pharmacopeia (USP) Reference Standard

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.29%	97.29%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.75%	96.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.46%	98.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.66%	98.75%

Plants that contains it

• Pogostemon cablin
• Solanum lycopersicum

Cross-Links

• PubChem: 92092
• LOTUS: LTS0234757
• wikiData: Q414089