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Marein

CAT: 0127-BUP02476-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02476-04Size:25 mg
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CAS Number
535-96-6
Purity
=98%
Smiles
OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Marein

Marein is a glycoside and a member of flavonoids.

CAS Number535-96-6
PubChem CID6441269
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Molecular FormulaC21H22O11
Molecular Weight450.4
XLogP0.7
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity658
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
InChIKey
XGEYXJDOVMEJNG-HTFDPZBKSA-N
Chemical Structure
2D Structure
2D structure of Marein
CAS: 535-96-6
CID: 6441269
Formula: C21H22O11
MW: 450.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.4
XLogP30.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass450.11621151
Monoisotopic Mass450.11621151
Topological Polar Surface Area197 Ų
Heavy Atom Count32
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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