Structure Database (LMSD)

Common Name
3-alpha-androstanediol glucuronide
Systematic Name
Synonyms
LM ID
LMST05010039
Formula
C25H40O8
Exact Mass
Calculate m/z
468.27232
Sum Composition
ST 19:0;O2;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

String Representations

InChiKey (Click to copy)
GYNWSIBKBBWJJW-PAXPDMBVSA-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+/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])[H]

Other Databases

HMDB ID
HMDB10339
CHEBI ID
176154
PubChem CID
44263363

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

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Created at
-
Updated at
23rd Nov 2021