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Magnoloside A

CAT: 0127-BUP02551-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02551-01Size:2 mg
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CAS Number
113557-95-2
Synonyms
Magloside A
Purity
=98%
Smiles
O=C(OC1C(O)C(OC(OCCC2=CC=C(O)C(O)=C2)C1OC3OC(C)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(O)=C4

Chemical Information

Magnoloside A

Magloside A has been reported in Magnolia officinalis and Magnolia obovata with data available.

CAS Number113557-95-2
PubChem CID73189372
IUPAC Name[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC29H36O15
Molecular Weight624.6
XLogP0
Topological Polar Surface Area245
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity936
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3
InChIKey
QLZWUGOYBODRLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Magnoloside A
CAS: 113557-95-2
CID: 73189372
Formula: C29H36O15
MW: 624.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.6
XLogP30
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Exact Mass624.20542044
Monoisotopic Mass624.20542044
Topological Polar Surface Area245 Ų
Heavy Atom Count44
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BUP02552-01Magnolioside

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