Structure database (LMSD)

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LM IDLMST05010043
Common NameCholesterol glucuronide
Systematic Name-
Synonyms-
Exact Mass
562.3870 (neutral)    Calculate m/z:
FormulaC33H54O7
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263367
HMDB IDHMDB10330
InChIKeyIJLBJBCDNYOWPJ-MVMUGOIMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)
25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,
31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26+,27+,28-,29+,3
1-,32+,33-/m1/s1
SMILESO([C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]4(C)C
C[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 Atoms40Rings5Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
573.91Topological Polar
Surface Area
118.52Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP7.02Molar
Refractivity
155.31