Structure Database (LMSD)

O H H H H H S HO O O
Common Name
24-methylene-cholesterol sulfate
Systematic Name
24-methylene-cholest-5-en-3β-ol-3-sulfate
Synonyms
LM ID
LMST05020012
Formula
C28H46O4S
Exact Mass
Calculate m/z
478.311682
Sum Composition
ST 28:2;O;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

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

Other Databases

CHEBI ID
186217
PubChem CID
24779661

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

Admin

Created at
-
Updated at
-