Structure Database (LMSD)

H O O H H H OH OH HO O HO O
Common Name
Etiocholan-3alpha-ol-17-one 3-glucuronide
Systematic Name
3α-hydroxy-5β-androstan-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010014
Formula
C25H38O8
Exact Mass
Calculate m/z
466.25667
Sum Composition
ST 19:1;O2;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
VFUIRAVTUVCQTF-SDHZCXLISA-N
InChi (Click to copy)
InChI=1S/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES (Click to copy)
[C@H]1([C@H]([C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1CC[C@@]2(C)[C@]([H])(CC[C@@]3([H])[C@]4([H])CCC(=O)[C@]4(CC[C@@]32[H])C)C1)O)C(O)=O

References

Other Databases

KEGG ID
C11136
HMDB ID
HMDB0004484
CHEBI ID
37451
PubChem CID
443078

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 444.30
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.59
Molar Refractivity 119.00

Admin

Created at
-
Updated at
23rd Nov 2021