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Isotachioside

CAT: 0926-GBA42708-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-GBA42708-01Size:1 mg
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CAS Number
31427-08-4
MDL Number
MFCD20274962
Smiles
COC1=C (C=CC (=C1) O) OC2C (C (C (C (O2) CO) O) O) O
Molecular Formula
C13H18O8
Molecular Weight
302.28 g/mol
Controlled
No

Chemical Information

Isotachioside

4-hydroxy-2-methoxyphenyl 1-O-beta-D-glucopyranoside is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, a member of phenols, an aromatic ether and a monosaccharide derivative.

CAS Number31427-08-4
PubChem CID15098566
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC13H18O8
Molecular Weight302.28
XLogP-1.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity327
SMILES
COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey
LWEHRPZXRYZMDC-UJPOAAIJSA-N
Chemical Structure
2D Structure
2D structure of Isotachioside
CAS: 31427-08-4
CID: 15098566
Formula: C13H18O8
MW: 302.28
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.28
XLogP3-1.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass302.10016753
Monoisotopic Mass302.10016753
Topological Polar Surface Area129 Ų
Heavy Atom Count21
Formal Charge0
Complexity327
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N3455Isotachioside

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