Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05020017
Common Name5β-scymnol sulfate
Systematic Name(24R)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl hydrogen sulfate
Synonyms5β-Scymnol sulfate
Exact Mass
548.3019 (neutral)    Calculate m/z:
FormulaC27H48O9S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID24820757
KEGG IDC16261
CHEBI ID50107
InChIKeyJKUSPYUETNXNRO-JWBDLDPOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12
-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3
,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1
SMILESC1[C@@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])C2C[C@H](O)[C@]2(C)[C@@]([H])([C@H](C)C
C[C@@H](O)C(COS(O)(=O)=O)CO)CC[C@@]32[H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
523.84Topological Polar
Surface Area
164.75Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP5.12Molar
Refractivity
139.42