Structure database (LMSD)

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LM IDLMST05010042
Common Name-
Systematic NameCholestane-3,7,12,25-tetrol-3-glucuronide
Synonyms-
Exact Mass
612.3874 (neutral)    Calculate m/z:
FormulaC33H56O10
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263366
HMDB IDHMDB10355
InChIKeyFHOADKVSESICIH-MXSWZLSHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32
(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-2
8,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25+,2
6+,27-,28+,30-,32+,33-/m1/s1
SMILESO([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCCC
(O)(C)C)[C@@]4(C)[C@@H](O)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 Atoms43Rings5Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
602.92Topological Polar
Surface Area
179.21Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP5.02Molar
Refractivity
161.11