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Deacetylasperuloside

CAT: 0013-GTR19242982-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242982-02Size:10 mg
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Description
Deacetylasperuloside is a natural compound utilized in life sciences research. Studies indicate its potential application in investigating anti-inflammatory and antioxidant pathways, with relevance for both in vitro cellular assays and in vivo pharmacological models.
CAS Number
18843-01-1
Smiles
O ([C@H]1[C@]2 ([C@]3 (C (C (=O) O[C@]3 (C=C2CO) [H]) =CO1) [H]) [H]) [C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O
Molecular Formula
C16H20O10
Molecular Weight
372.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Deacetylasperuloside

Deacetylasperuloside has been reported in Oldenlandia herbacea var. herbacea, Galium rivale, and other organisms with data available.

CAS Number18843-01-1
PubChem CID44593378
IUPAC Name(4S,7S,8S,11S)-6-(hydroxymethyl)-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-2-one
Molecular FormulaC16H20O10
Molecular Weight372.32
XLogP-3
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity645
SMILES
C1=C([C@@H]2[C@@H]3[C@H]1OC(=O)C3=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO
InChI
InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
InChIKey
BDLDISNCZVBVKG-YYFGDFGFSA-N
Chemical Structure
2D Structure
2D structure of Deacetylasperuloside
CAS: 18843-01-1
CID: 44593378
Formula: C16H20O10
MW: 372.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.32
XLogP3-3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass372.10564683
Monoisotopic Mass372.10564683
Topological Polar Surface Area155 Ų
Heavy Atom Count26
Formal Charge0
Complexity645
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

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