Structure Database (LMSD)
Common Name
3alpha-androstanediol glucuronide
Systematic Name
Androstane-3α,17β-diol 3-D-glucuronide
Synonyms
- 17beta-Hydroxy-5alpha-androstan-3alpha-yl Beta-D-glucopyranosiduronic acid
LM ID
LMST05010004
Formula
Exact Mass
Calculate m/z
468.27232
Sum Composition
Status
Curated
3D model of 3alpha-androstanediol glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
3 alpha, 17 beta-androstanediol glucuronide in plasma. A marker of androgen action in idiopathic hirsutism.,
J Clin Invest, 1982
J Clin Invest, 1982
Pubmed ID:
7068855
DOI:
10.1172/JCI110558
String Representations
InChiKey (Click to copy)
GYNWSIBKBBWJJW-WWLGJQRMSA-N
InChi (Click to copy)
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
C1[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](O)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
446.94
Topological Polar Surface Area
138.75
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.67
Molar Refractivity
120.51
Admin
Created at
-
Updated at
13th Sep 2021