Structure database (LMSD)

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LM IDLMST05010012
Common NameTestosterone glucuronide (W)
Systematic Name17β-hydroxyandrost-4-en-3-one 3-D-glucuronide
Synonyms-
Exact Mass
464.2410 (neutral)    Calculate m/z:
FormulaC25H36O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID108192
KEGG IDC11134
HMDB IDHMDB0003193
CHEBI ID28835
InChIKeyNIKZPECGCSUSBV-HMAFJQTKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H36O8/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/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,
30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O)O[C@H]1CC[C@]2([H])[C@@]1(CC[C@
]1([H])[C@@]3(C)CCC(=O)C=C3CC[C@]12[H])C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
441.66Topological Polar
Surface Area
135.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.51Molar
Refractivity
118.97