Structure database (LMSD)

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LM IDLMSP06020003
Common Name(3'-sulfo)Galβ-Cer(d18:1/16:0(2OH))
Systematic NameN-(2-hydroxy-hexadecanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC16(OH) Sulfatide
Exact Mass
795.5167 (neutral)    Calculate m/z:
FormulaC40H77NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
PubChem CID24779579
InChIKeyRJBWNINOBUDIFT-XTEWRJPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H77NO12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-51-40-
37(46)38(53-54(48,49)50)36(45)35(30-42)52-40)41-39(47)34(44)29-27-25-23-21-18-16
-14-12-10-8-6-4-2/h26,28,32-38,40,42-46H,3-25,27,29-31H2,1-2H3,(H,41,47)(H,48,49
,50)/b28-26+/t32-,33+,34?,35+,36-,37?,38?,40+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(O)(=O)=O)C1O)([H])(NC(C(O)CCCCCCCCCCCCCC)=O
)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
817.91Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP10.30Molar
Refractivity
214.97