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Desacetyl asperulosidic acid

CAT: 0607-N2151-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N2151-20Size:20 mg
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CAS Number
14259-55-3
Product Name Alternative
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
≥43.6 mg/mL in EtOH with ultrasonic; ≥17.77 mg/mL in DMSO; ≥18.9 mg/mL in H2O
Smiles
O[C@@H]1[C@@H]2[C@H](C(CO)=C1)[C@H](OC=C2C(O)=O)O[C@@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@H]3O
Molecular Formula
C16H22O11
Molecular Weight
390.34
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Desacetylasperulosidic acid

desacetylasperulosidic acid has been reported in Gardenia jasminoides, Galium rivale, and other organisms with data available.

CAS Number14259-55-3
PubChem CID12315350
IUPAC Name(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC16H22O11
Molecular Weight390.34
XLogP-3.8
Topological Polar Surface Area186
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity632
SMILES
C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
InChI
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
InChIKey
ZVXWFPTVHBWJOU-YYFGDFGFSA-N
Chemical Structure
2D Structure
2D structure of Desacetylasperulosidic acid
CAS: 14259-55-3
CID: 12315350
Formula: C16H22O11
MW: 390.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.34
XLogP3-3.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass390.11621151
Monoisotopic Mass390.11621151
Topological Polar Surface Area186 Ų
Heavy Atom Count27
Formal Charge0
Complexity632
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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Alternative Products

CatalogName
MBS385371-01Desacetyl asperulosidic acid
A14803-100Desacetyl asperulosidic acid 100mg
A14803-50Desacetyl asperulosidic acid 50mg
A14803-25Desacetyl asperulosidic acid 25mg
A14803-10Desacetyl asperulosidic acid 10mg
A14803-5Desacetyl asperulosidic acid 5mg
A14803-1Desacetyl asperulosidic acid 1mg
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