Structure Database (LMSD)
Common Name
24-methylene-cholesterol sulfate
Systematic Name
24-methylene-cholest-5-en-3β-ol-3-sulfate
Synonyms
LM ID
LMST05020012
Formula
Exact Mass
Calculate m/z
478.311682
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 24-methylene-cholesterol sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
AMOPPXJCFANYMU-PXBBAZSNSA-N
InChi (Click to copy)
InChI=1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[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
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
491.91
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
8.92
Molar Refractivity
134.41
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Created at
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Updated at
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