Structure Database (LMSD)

H H H H O HO HO O OH OH O OH O
Common Name
11-beta-hydroxyandrosterone-3-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010030
Formula
C25H38O9
Exact Mass
Calculate m/z
482.251585
Sum Composition
ST 19:1;O3;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)
BRPLOVMHAFXVOQ-FCDCEIOTSA-N
InChi (Click to copy)
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12-,13+,14+,15+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

References

Other Databases

HMDB ID
HMDB10351
PubChem CID
44263358

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 453.09
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.85
Molar Refractivity 120.90

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Created at
-
Updated at
23rd Nov 2021