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Hispidulin 7-glucuronide

CAT: 0926-GBA10576-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-GBA10576-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31105-76-7
MDL Number
MFCD24849387
Smiles
COc1c (O) c2C (=O) C=C (Oc2cc1O[C@@H]3O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]3O) C (O) =O) c4ccc (O) cc4
Molecular Formula
C22H20O12
Molecular Weight
476.39 g/mol
Controlled
No

Chemical Information

Hispidulin 7-glucuronide

6-O-methylscutellarin is a glucosiduronic acid and a member of flavonoids.

CAS Number31105-76-7
PubChem CID5318059
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC22H20O12
Molecular Weight476.4
XLogP1.1
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity793
SMILES
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1
InChIKey
GVEZRDBRYNJUDQ-QSUZLTIMSA-N
Chemical Structure
2D Structure
2D structure of Hispidulin 7-glucuronide
CAS: 31105-76-7
CID: 5318059
Formula: C22H20O12
MW: 476.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.4
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass476.09547607
Monoisotopic Mass476.09547607
Topological Polar Surface Area192 Ų
Heavy Atom Count34
Formal Charge0
Complexity793
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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