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Estrone 3-glucuronide

CAT: 0013-GTR19221665-02Size: 50 mgDry Ice: NoHazardous: No
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Description
Estrone 3-glucuronide is a key urinary metabolite of estradiol, serving as a biomarker for monitoring the fertile window in reproductive research. It is utilized in both in vivo and in vitro studies to investigate estrogen metabolism and endocrine function.
CAS Number
2479-90-5
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C[C@]12CC[C@H]3[C@@H] (CCc4cc (O[C@@H]5O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]5O) C (O) =O) ccc34) [C@@H]1CCC2=O
Molecular Formula
C24H30O8
Molecular Weight
446.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Estrone 3-glucuronide

Estrone 3-O-(beta-D-glucuronide) is the 3-beta-D-glucuronide of estrone. It has a role as a mouse metabolite and a human metabolite. It is a beta-D-glucosiduronic acid, a 17-oxo steroid and a steroid glucosiduronic acid. It is functionally related to an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).

CAS Number2479-90-5
PubChem CID115255
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC24H30O8
Molecular Weight446.5
XLogP1.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity756
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)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/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
FJAZVHYPASAQKM-JBAURARKSA-N
Chemical Structure
2D Structure
2D structure of Estrone 3-glucuronide
CAS: 2479-90-5
CID: 115255
Formula: C24H30O8
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass446.19406791
Monoisotopic Mass446.19406791
Topological Polar Surface Area134 Ų
Heavy Atom Count32
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
E3570-50BEstrone Glucuronide (Estrone-3-glucuronide) discontinued
E3570-50B-APCEstrone Glucuronide (Estrone-3-glucuronide) (APC) discontinued
E3570-50B-HRPEstrone Glucuronide (Estrone-3-glucuronide) (HRP) discontinued
E3570-50B-FITCEstrone Glucuronide (Estrone-3-glucuronide) (FITC) discontinued
E3570-50B-APEstrone Glucuronide (Estrone-3-glucuronide) (AP) discontinued
E3570-50B-PEEstrone Glucuronide (Estrone-3-glucuronide) (PE) discontinued
E3570-50B-BiotinEstrone Glucuronide (Estrone-3-glucuronide) (Biotin) discontinued
T73765-01Estrone 3-glucuronide
E3570-50B-ML750Estrone Glucuronide (Estrone-3-glucuronide) (MaxLight 750) discontinued
E3570-50B-ML650Estrone Glucuronide (Estrone-3-glucuronide) (MaxLight 650) discontinued

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