Structure database (LMSD)

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LM IDLMST05020012
Common Name24-methylene-cholesterol sulfate
Systematic Name24-methylene-cholest-5-en-3β-ol-3-sulfate
Synonyms-
Exact Mass
478.3117 (neutral)    Calculate m/z:
FormulaC28H46O4S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID24779661
InChIKeyAMOPPXJCFANYMU-PXBBAZSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,3
0)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H
3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])
[C@]3([H])CC=C2C[C@@H](OS(=O)(=O)O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
491.91Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP8.92Molar
Refractivity
134.41