Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02675"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4-Hydroxymaltosephenyl)Glycine"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates.
Dihexoses
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Disaccharides
Glycoamino Acids and Derivatives
O-glycosyl Compounds
Phenylacetic Acid Derivatives
Alpha Amino Acids and Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Oxanes
Secondary Alcohols
1,2-Diols
Enolates
Carboxylic Acids
Acetals
Primary Alcohols
Polyamines
Monoalkylamines
glyco amino acid
o-glycosyl compound
glycosyl compound
alpha-amino acid or derivative
phenylacetate
phenol ether
alkyl aryl ether
oxane
benzene
polyol
1,2-diol
secondary alcohol
acetal
primary alcohol
polyamine
enolate
carboxylic acid derivative
carboxylic acid
ether
primary aliphatic amine
primary amine
amine
alcohol
organonitrogen compound
logP
-2.5
ALOGPS
logS
-1.2
ALOGPS
Water Solubility
3.17e+01 g/l
ALOGPS
logP
-5.8
ChemAxon
IUPAC Name
(2S)-2-amino-2-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid
ChemAxon
Traditional IUPAC Name
(S)-amino(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid
ChemAxon
Molecular Weight
491.4432
ChemAxon
Monoisotopic Weight
491.163890019
ChemAxon
SMILES
N[C@H](C(O)=O)C1=CC=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1
ChemAxon
Molecular Formula
C20H29NO13
ChemAxon
InChI
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11-,12-,13-,14+,15+,16-,17+,19+,20-/m0/s1
ChemAxon
InChIKey
InChIKey=PHPOPZGUOBMSPZ-WCPLMUQYSA-N
ChemAxon
Polar Surface Area (PSA)
241.85
ChemAxon
Refractivity
106.9
ChemAxon
Polarizability
46.49
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
14
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
1.38
ChemAxon
pKa (strongest basic)
8.83
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936451
PubChem Substance
46508540
ChemSpider
2602077
PDB
SHP
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object