Structure database (LMSD)

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LM IDLMST05010055
Common Name11-β-hydroxyandrosterone-3-glucuronide
Systematic Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-
2,15-dimethyl-14-oxotetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadecan-5-
yl]oxy}oxane-2-carboxylic acid
Synonyms-
Exact Mass
482.2516 (neutral)    Calculate m/z:
FormulaC25H38O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID53480452
KEGG IDC03033
HMDB IDHMDB0010351
InChIKeyBRPLOVMHAFXVOQ-HUMIJZDLSA-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-/m0/s1
SMILESO[C@H]1C[C@]2(C)C(CC[C@@]2([H])[C@]2([H])CC[C@@]3([H])C[C@@H](CC[C@]3(C)[C@]21[H
])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)=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