Structure Database (LMSD)

Systematic Name
17-hydroxyandrostane-3-glucuronide
Synonyms
LM ID
LMST05010036
Status
Active
Exact Mass
Calculate m/z
484.267235
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)
OGXFAGFSKKOOPU-MHOXWPRQSA-N
InChi (Click to copy)
InChI=1S/C25H40O9/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/h11-21,23,26-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
O([C@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H](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 455.73
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.93
Molar Refractivity 122.41

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Created at
-
Updated at
31st Aug 2021