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Asperuloside

CAT: 0127-BUP06513-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06513-03Size:25 mg
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CAS Number
14259-45-1
Synonyms
Asperulosid
Purity
=98%
Smiles
[H][C@]12OC(=O)C3=CO[C@@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]

Chemical Information

Asperuloside

Asperuloside is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is a beta-D-glucoside, a gamma-lactone, an acetate ester, an iridoid monoterpenoid and a monosaccharide derivative.

CAS Number14259-45-1
PubChem CID84298
IUPAC Name[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
Molecular FormulaC18H22O11
Molecular Weight414.4
XLogP-2.4
Topological Polar Surface Area161
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity746
SMILES
CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChIKey
IBIPGYWNOBGEMH-DILZHRMZSA-N
Chemical Structure
2D Structure
2D structure of Asperuloside
CAS: 14259-45-1
CID: 84298
Formula: C18H22O11
MW: 414.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.4
XLogP3-2.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass414.11621151
Monoisotopic Mass414.11621151
Topological Polar Surface Area161 Ų
Heavy Atom Count29
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
BUP00708-01Asperulosidic acid

Alternative Products

CatalogName
BA6093-10Asperuloside
HY-N1382R-01Asperuloside (Standard)
299959Asperuloside (Rubichloric acid)

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