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Pregnanediol 3-glucuronide

CAT: 0804-HY-W040047Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W040047Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Pregnanediol 3-glucuronide is the main end-metabolite of Progesterone. Pregnanediol 3-glucuronide is a metabolite of Progesterone formed by hydroxylation and glucuronidation in the liver, with high hydrophilicity and easy excretion through urine. Pregnanediol 3-glucuronide excretion rate of ≥ 9 μmol/24 h can serve as biochemical evidence of ovulation. Pregnanediol 3-glucuronide reflects the quality of the luteal phase, and a level of[2].
CAS Number
1852-49-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/pregnanediol-3-glucuronide.html
Purity
98.0
Solubility
Ethanol : 200 mg/mL (ultrasonic; warming)
Smiles
C[C@@]12[C@]3([H])[C@](CC[C@]1([H])C[C@@H](CC2)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)([H])[C@@]5([H])[C@](CC3)([C@@](CC5)([H])[C@@H](O)C)C
Molecular Formula
C27H44O8
Molecular Weight
496.63
Precautions
H302, H315, H319, H335
References & Citations
[1]Chen J, et al. Quantitation of serum pregnanediol-3-glucuronide level in different endocrine statuses by LC-MS/MS. J Pharm Biomed Anal. 2020;184:113171. |[2]Kassam A, et al. Identification of anovulation and transient luteal function using a urinary pregnanediol-3-glucuronide ratio algorithm. Environ Health Perspect. 1996 Apr;104 (4) :408-13.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

Pregnanediol-3 alpha-glucuronide

Pregnanediol-3-glucuronide is a steroid glucosiduronic acid.

CAS Number1852-49-9
PubChem CID123796
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC27H44O8
Molecular Weight496.6
XLogP3.8
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity806
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O
InChI
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
InChIKey
ZFFFJLDTCLJDHL-JQYCEVDMSA-N
Chemical Structure
2D Structure
2D structure of Pregnanediol-3 alpha-glucuronide
CAS: 1852-49-9
CID: 123796
Formula: C27H44O8
MW: 496.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
XLogP33.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass496.30361836
Monoisotopic Mass496.30361836
Topological Polar Surface Area137 Ų
Heavy Atom Count35
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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