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Petunidin3,5-glucoside

CAT: 1410-M39767Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M39767Size:1 Each
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Description
Petunidin3,5-glucoside
CAS Number
25846-73-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
———
Molecular Formula
———
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Petunidin 3,5-diglucoside
CAS Number25846-73-5
PubChem CID71587075
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Molecular FormulaC28H33ClO17
Molecular Weight677.0
Topological Polar Surface Area270
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity947
SMILES
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-]
InChI
InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27;/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33);1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1
InChIKey
YRSDVHGZBOKELJ-DHXGRXBNSA-N
Chemical Structure
2D Structure
2D structure of Petunidin 3,5-diglucoside
CAS: 25846-73-5
CID: 71587075
Formula: C28H33ClO17
MW: 677.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight677.0
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass676.1406273
Monoisotopic Mass676.1406273
Topological Polar Surface Area270 Ų
Heavy Atom Count46
Formal Charge0
Complexity947
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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