Structure Database (LMSD)

Common Name
11-beta-hydroxyandrosterone-3-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010030
Status
Active
Exact Mass
Calculate m/z
482.251585
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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