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Estradiol 3-O-β-D-glucuronide

CAT: 0862-GC1668-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GC1668-1mgSize:1 mg
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CAS Number
15270-30-1
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Chemical Information

Estradiol 3-glucuronide

17beta-estradiol 3-glucosiduronic acid is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a 17beta-hydroxy steroid. It is functionally related to a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).

CAS Number15270-30-1
PubChem CID440713
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC24H32O8
Molecular Weight448.5
XLogP1.1
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity716
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
MUOHJTRCBBDUOW-QXYWQCSFSA-N
Chemical Structure
2D Structure
2D structure of Estradiol 3-glucuronide
CAS: 15270-30-1
CID: 440713
Formula: C24H32O8
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP31.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass448.20971797
Monoisotopic Mass448.20971797
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BICL2230-01Estradiol 3-O-ß-D-glucuronide
BICL2226-01Estradiol 17-O-ß-D-glucuronide
BICL2228-01Estradiol 3-O-ß-D-glucuronide sodium salt
412257-0117β-Estradiol- (O-methyl) 3-β-D-Glucuronide-O-acetate
QAA27030-0117β-Estradiol 3-β-D-glucuronide
sc-207671Ethynyl Estradiol 3-β-D-Glucuronide
HY-N7755-01Estradiol 3- (β-D-Glucuronide) (sodium)
TRC-E888150-100MG17beta-Estradiol-(O-methyl) 3-beta-D-Glucuronide-O-acetate
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