Structure database (LMSD)

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LM IDLMST05010041
Common Name5-α-Dihydrotestosterone glucuronide
Systematic Name-
Synonyms-
Exact Mass
466.2567 (neutral)    Calculate m/z:
FormulaC25H38O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263365
HMDB IDHMDB0006203
InChIKeyCLQMBSSRTBUNDV-CPKOJWPQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)2
4)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,
30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES[C@]12(CC[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O[C@H]3[C@H](O)[
C@@H](O)[C@H](O)[C@@H](C(O)=O)O3)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
444.30Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.59Molar
Refractivity
119.00