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Rhein Acyl-beta-D-glucuronide

CAT: 0572-TRC-R318505-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R318505-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
190605-03-9
Hazard Statement
No Data Available
Smiles
O[C@@H]1[C@@H](O)[C@H](OC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)O[C@@H]([C@H]1O)C(=O)O
Molecular Formula
C21 H16 O12
Molecular Weight
460.344
InChI
InChI=1S/C21H16O12/c22-9-3-1-2-7-11(9)14(25)12-8(13(7)24)4-6(5-10(12)23)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-5,15-18,21-23,26-28H,(H,29,30)/t15-,16-,17+,18-,21-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-(4,5-dihydroxy-9,10-dioxoanthracene-2-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

1-O-(4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyl)-beta-L-glucopyranuronic acid
CAS Number190605-03-9
PubChem CID71752059
IUPAC Name(2R,3R,4R,5S,6R)-6-(4,5-dihydroxy-9,10-dioxoanthracene-2-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H16O12
Molecular Weight460.3
XLogP0.7
Topological Polar Surface Area208
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity828
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H16O12/c22-9-3-1-2-7-11(9)14(25)12-8(13(7)24)4-6(5-10(12)23)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-5,15-18,21-23,26-28H,(H,29,30)/t15-,16-,17+,18-,21-/m1/s1
InChIKey
IKYQBZPCZQHNKI-ZIKOTGLESA-N
Chemical Structure
2D Structure
2D structure of 1-O-(4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbonyl)-beta-L-glucopyranuronic acid
CAS: 190605-03-9
CID: 71752059
Formula: C21H16O12
MW: 460.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.3
XLogP30.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass460.06417594
Monoisotopic Mass460.06417594
Topological Polar Surface Area208 Ų
Heavy Atom Count33
Formal Charge0
Complexity828
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
MBS6059424-01Rhein Acyl-beta-D-glucuronide
BICL4194-01Rhein-acyl-beta-D-glucuronide
020625-01Rhein Acyl-β-D-glucuronide
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MBS6027266-01Rhein 8-beta-D-Glucuronide
294581-01Rhein acyl-b-D-glucuronide discontinued. See 020625
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