Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03010067
Common Name7-Dehydrocholesterol-3-sulfate ester
Systematic Namecholesta-5,7-dien-3β-ol 3-sulfate
Synonyms-
Exact Mass
464.2960 (neutral)    Calculate m/z:
FormulaC27H44O4S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
PubChem CID3080672
InChIKeyNKPUIOFQRISSOL-DDPQNLDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)3
0)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(
H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILESC12=CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])
(C)CCCC(C)C)CC[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
474.61Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP8.67Molar
Refractivity
129.86