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Breyniaionoside A

CAT: 0804-HY-N9287Size: 1 EachDry Ice: NoHazardous: No
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Description
Breyniaionoside A is a Sesquiterpenoids product that can be isolated from the leaves of Breynia officinalis HEMSL.[1].
CAS Number
823182-23-6
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/breyniaionoside-a.html
Smiles
O[C@]1(C(C)(CC(C[C@H]1C)=O)C)/C=C/C(CO)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
Molecular Formula
C19H32O9
Molecular Weight
404.45
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Breyniaionoside A
CAS Number823182-23-6
PubChem CID11475194
IUPAC Namecis-(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Molecular FormulaC19H32O9
Molecular Weight404.5
XLogP-1.8
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity578
SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
InChI
InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
InChIKey
JTIZGDFRGKUHKK-XUQLTRDPSA-N
Chemical Structure
2D Structure
2D structure of Breyniaionoside A
CAS: 823182-23-6
CID: 11475194
Formula: C19H32O9
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP3-1.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass404.20463259
Monoisotopic Mass404.20463259
Topological Polar Surface Area157 Ų
Heavy Atom Count28
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5761985Breyniaionoside A

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