Structure database (LMSD)

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LM IDLMSP06020001
Common Name(3'-sulfo)Galβ-Cer(d18:1/18:0)
Systematic NameN-octadecanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC18 Sulfatide
Exact Mass
807.5530 (neutral)    Calculate m/z:
FormulaC42H81NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID5771775
HMDB IDHMDB0012314
SWISSLIPIDS IDSLM:000396820
InChIKeyGQQZXRPXBDJABR-XMDONHODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(
36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)
39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43
,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1
SMILESO=C(CCCCCCCCCCCCCCCCC)N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[
C@@](O)([H])/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
843.72Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP11.82Molar
Refractivity
222.31