Structure database (LMSD)

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LM IDLMST05010030
Common Name11-β-hydroxyandrosterone-3-glucuronide
Systematic Name-
Synonyms-
Exact Mass
482.2516 (neutral)    Calculate m/z:
FormulaC25H38O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263358
HMDB IDHMDB10351
InChIKeyBRPLOVMHAFXVOQ-FCDCEIOTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESO([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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
453.09Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.85Molar
Refractivity
120.90