Structure database (LMSD)

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LM IDLMST05010032
Common Name11-Oxo-androsterone glucuronide
Systematic Name-
Synonyms-
Exact Mass
480.2359 (neutral)    Calculate m/z:
FormulaC25H36O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263359
HMDB IDHMDB10338
InChIKeyQTXWOOLAHRQMGZ-KYRWCVLKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H36O9/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/h11-14,17-21,23,28-30H,3-10H2,1-2
H3,(H,31,32)/t11-,12-,13+,14+,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)CC(=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
450.45Topological Polar
Surface Area
152.66Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP2.77Molar
Refractivity
119.39