Structure database (LMSD)

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LM IDLMST05010014
Common NameEtiocholan-3α-ol-17-one 3-glucuronide
Systematic Name3α-hydroxy-5β-androstan-17-one 3-D-glucuronide
Synonyms-
Exact Mass
466.2567 (neutral)    Calculate m/z:
FormulaC25H38O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID443078
KEGG IDC11136
HMDB IDHMDB0004484
CHEBI ID37451
InChIKeyVFUIRAVTUVCQTF-SDHZCXLISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(2
4)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,
(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES[C@H]1([C@H]([C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1CC[C@@]2(C)[C@]([H])(CC[C@@]3([H
])[C@]4([H])CCC(=O)[C@]4(CC[C@@]32[H])C)C1)O)C(O)=O
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