Structure Database (LMSD)
Common Name
Pregnanediol-3-glucuronide
Systematic Name
5β-Pregnane-3α,20α-diol-3α-glucuronide
Synonyms
LM ID
LMST05010073
Formula
Exact Mass
Calculate m/z
496.30362
Sum Composition
Status
Active
3D model of Pregnanediol-3-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZFFFJLDTCLJDHL-JQYCEVDMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Human steroid biosynthesis, metabolism and excretion are differentially reflected by serum and urine steroid metabolomes: A comprehensive review.,
J Steroid Biochem Mol Biol, 2019
J Steroid Biochem Mol Biol, 2019
Pubmed ID:
31362062
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
481.54
Topological Polar Surface Area
138.75
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
4.31
Molar Refractivity
129.67
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
7th Sep 2022
Updated at
7th Sep 2022