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Pedaliin

CAT: 0926-XAA86072-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA86072-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22860-72-6
Smiles
COC1=C (C (=C2C (=C1) OC (=CC2=O) C3=CC (=C (C=C3) O) O) O) OC4C (C (C (C (O4) CO) O) O) O
Molecular Formula
C22H22O12
Molecular Weight
478.4 g/mol
Controlled
No

Chemical Information

2-(3,4-Dihydroxyphenyl)-6-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

Pedaliin is a glycoside and a member of flavonoids.

CAS Number22860-72-6
PubChem CID5320439
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC22H22O12
Molecular Weight478.4
XLogP0.5
Topological Polar Surface Area196
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity760
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
InChIKey
WLDSVYQTJXGHOT-GSVZXUNASA-N
Chemical Structure
2D Structure
2D structure of 2-(3,4-Dihydroxyphenyl)-6-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
CAS: 22860-72-6
CID: 5320439
Formula: C22H22O12
MW: 478.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP30.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass478.11112613
Monoisotopic Mass478.11112613
Topological Polar Surface Area196 Ų
Heavy Atom Count34
Formal Charge0
Complexity760
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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CatalogName
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