Structure database (LMSD)

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LM IDLMSP06020004
Common Name(3'-sulfo)Galβ-Cer(d18:1/18:0(2OH))
Systematic NameN-(2-hydroxy-octadecanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC18(OH) Sulfatide
Exact Mass
823.5480 (neutral)    Calculate m/z:
FormulaC42H81NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779580
InChIKeyQAXLTFVHNINRAJ-MDNLEJKJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H81NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(49)43-
34(35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-53-42-39(48)40(55-56(50,51)
52)38(47)37(32-44)54-42/h28,30,34-40,42,44-48H,3-27,29,31-33H2,1-2H3,(H,43,49)(H
,50,51,52)/b30-28+/t34-,35+,36?,37+,38-,39?,40?,42+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(C(O)CCCCCCCCCCCCCCCC)
=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
852.51Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP11.08Molar
Refractivity
224.21