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Bletilloside A

CAT: 0931-TN6577-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6577-01Size:1 mg
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CAS Number
2292159-89-6
Target
Others
Related Pathways
Others
Purity
0.9997
Bioactivity
Bletilloside A (3-Methoxyshancigusin I) is a novel glucoside isolated from tubers of striped alfalfa with anti-gastric ulcer activity.
Smiles
O(C1=C(OC)C=C(/C=C/C(OCC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=O)C=C1)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
Molecular Formula
C29H36O15
Molecular Weight
624.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bletilloside A
CAS Number2292159-89-6
PubChem CID134715144
IUPAC Name[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Molecular FormulaC29H36O15
Molecular Weight624.6
XLogP-0.7
Topological Polar Surface Area234
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count44
Formal Charge0
Complexity913
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C29H36O15/c1-39-18-10-14(4-8-17(18)42-29-27(38)25(36)23(34)20(12-31)44-29)5-9-21(32)40-13-15-2-6-16(7-3-15)41-28-26(37)24(35)22(33)19(11-30)43-28/h2-10,19-20,22-31,33-38H,11-13H2,1H3/b9-5+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKey
OHEHXCOAADLDFL-JMTVWKGYSA-N
Chemical Structure
2D Structure
2D structure of Bletilloside A
CAS: 2292159-89-6
CID: 134715144
Formula: C29H36O15
MW: 624.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.6
XLogP3-0.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass624.20542044
Monoisotopic Mass624.20542044
Topological Polar Surface Area234 Ų
Heavy Atom Count44
Formal Charge0
Complexity913
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
SRD15989-01Bletilloside A

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