Structure Database (LMSD)

Common Name
Androsterone 3-glucuronide
Systematic Name
3α-hydroxy-5α-androstan-17-one 3-D-glucuronide
Synonyms
LM ID
LMST05010013
Status
Active
Exact Mass
Calculate m/z
466.25667
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)
VFUIRAVTUVCQTF-BSOWLZGZSA-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-/m0/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
HMDB ID
CHEBI ID
PubChem CID

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

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Created at
-
Updated at
23rd Nov 2021