Structure database (LMSD)

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LM IDLMSP06020014
Common Name(3'-sulfo)Galβ-Cer(d18:1/24:0(2OH))
Systematic NameN-(2-hydroxy-tetracosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC24(OH) Sulfatide
Exact Mass
907.6419 (neutral)    Calculate m/z:
FormulaC48H93NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779586
InChIKeyQTTLKKFUOJQIRB-KVVYEFBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-
37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(
54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2
,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42?,43+,44-,45?,46?,48+/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
CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
956.31Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP13.42Molar
Refractivity
251.91