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Pratensein 7-O-glucoside

CAT: 0926-XP161636-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
36191-03-4
Synonyms
Pratensein-7-O-?-D-glucoside;7- (?-D-Glucopyranosyloxy) -5-hydroxy-3- (3-hydroxy-4-methoxyphenyl) -4H-1-benzopyran-4-one
Smiles
COC1=C (C=C (C=C1) C2=COC3=CC (=CC (=C3C2=O) O) O[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) CO) O) O) O) O
Molecular Formula
C22H22O11
Molecular Weight
462.4 g/mol
Controlled
No

Chemical Information

Pratensein 7-O-glucoside

Pratensein 7-O-glucopyranoside has been reported in Ammopiptanthus mongolicus, Astragalus mongholicus, and other organisms with data available.

CAS Number36191-03-4
PubChem CID16202157
IUPAC Name5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC22H22O11
Molecular Weight462.4
XLogP0.8
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity729
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16-,19-,20+,21-,22-/m1/s1
InChIKey
FGAAKLDKKBMYCB-RECXWPGBSA-N
Chemical Structure
2D Structure
2D structure of Pratensein 7-O-glucoside
CAS: 36191-03-4
CID: 16202157
Formula: C22H22O11
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass462.11621151
Monoisotopic Mass462.11621151
Topological Polar Surface Area175 Ų
Heavy Atom Count33
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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