Structure database (LMSD)

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LM IDLMSP06020010
Common Name(3'-sulfo)Galβ-Cer(d18:1/20:0)
Systematic NameN-eicosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC20 Sulfatide
Exact Mass
835.5843 (neutral)    Calculate m/z:
FormulaC44H85NO11S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779583
KEGG IDC06125
HMDB IDHMDB0012315
SWISSLIPIDS IDSLM:000396812
InChIKeyAURCBSWGPREGRQ-VGNRXBDKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)
45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,
52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3
,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=
O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
878.32Topological Polar
Surface Area
194.15Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP12.60Molar
Refractivity
231.54