Structure database (LMSD)

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LM IDLMSP06020016
Common Name(3'-sulfo)Galβ-Cer(d18:1/24:1(15Z)(2OH))
Systematic NameN-(2-hydroxy-15Z-tetracosenoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
SynonymsC24:1(OH) Sulfatide
Exact Mass
905.6262 (neutral)    Calculate m/z:
FormulaC48H91NO12S
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassSulfoglycosphingolipids (sulfatides) [SP0602]
AbbrevSHexCer 42:2;O3
Abbrev ChainsSHexCer 18:1;O2/24:1;O
PubChem CID24779588
InChIKeyYKQKWZCXBGRDPT-PVVJCNSISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H91NO12S/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/h17-18,34,36,40-46,48,50-54H,3-16,19-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b18-17-,36-34+/t40-,41+,42?,43+,44-,45+,46-,48+/m0/s1
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SMILES
[C@](CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)([H])(NC(C(O)CCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings1Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
953.67Topological Polar
Surface Area
214.38Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP13.19Molar
Refractivity
251.82