Structure database (LMSD)

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LM IDLMSP06020011
Common Name(3'-sulfo)Galβ-Cer(d18:1/22:0(2OH))
Systematic NameN-(2-hydroxy-docosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC22(OH) Sulfatide
Exact Mass
879.6106 (neutral)    Calculate m/z:
FormulaC46H89NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779584
InChIKeySONRUZAYRBQUDC-HOFFQUQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(
50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(
59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3
,(H,47,53)(H,54,55,56)/b34-32+/t38-,39+,40?,41+,42-,43?,44?,46+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(C(O)CCCCCCCCCCCCCCCCC
CCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
921.71Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP12.64Molar
Refractivity
242.68