1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.

Cyclitols and derivatives

Organic compounds

Organooxygen compounds

Alcohols and polyols

Cyclic alcohols and derivatives

Calculated Property

kind Value Source
logP -2.1 ALOGPS
logS -0.27 ALOGPS
Water Solubility 1.64e+02 g/l ALOGPS
logP -3.7 ChemAxon
IUPAC Name (1R,2S,3R,6R)-6-{[(2R,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol ChemAxon
Traditional IUPAC Name (1R,2S,3R,6R)-6-{[(2R,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol ChemAxon
Molecular Weight 305.3242 ChemAxon
Monoisotopic Weight 305.147452095 ChemAxon
SMILES C[C@H]1OC[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon
Molecular Formula C13H23NO7 ChemAxon
InChI InChI=1S/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12-,13+/m1/s1 ChemAxon
InChIKey InChIKey=LTAGIBUDYBSPEG-HCDBHUNCSA-N ChemAxon
Polar Surface Area (PSA) 142.64 ChemAxon
Refractivity 71.75 ChemAxon
Polarizability 29.99 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 12.65 ChemAxon
pKa (strongest basic) 7.04 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Alpha-amylase : in Pseudoalteromonas haloplanktis