Structure database (LMSD)

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LM IDLMSP05010033
Common NameFMC-5(d18:1/20:0)
Systematic NameN-(eicosanoyl)-1-β-(2',3',4',6'-tetra-O-acetyl-galactosyl)-3-O-acetyl-sphing-
4-enine
Synonyms3-O-acetyl-sphingosine-2,3,4,6-tetra-O-acetyl-GalCer(d18:1/20:0)
Exact Mass
965.6803 (neutral)    Calculate m/z:
FormulaC54H95NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931244
InChIKeyOMUJFJYXMYQZFP-FCDDEUINSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H95NO13/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-50(6
1)55-47(48(64-43(4)57)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)40-63-54-53(67-
46(7)60)52(66-45(6)59)51(65-44(5)58)49(68-54)41-62-42(3)56/h36,38,47-49,51-54H,8
-35,37,39-41H2,1-7H3,(H,55,61)/b38-36+/t47-,48+,49+,51-,52?,53?,54+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)C1OC(=O)C)([H])(NC(CCCCCCC
CCCCCCCCCCCC)=O)[C@]([H])(OC(C)=O)/C=C/CCCCCCCCCCCCC
StatusActive
ReferencesNovel myelin penta- and hexa-acetyl-galactosyl-ceramides:
structural characterization and immunoreactivity in cerebrospinal fluid
Maria Podbielska, Somsankar Dasgupta, Steven B. Levery, Wallace W. Tourtellotte,
Heidi Annuk, Anthony P. Moran, and Edward L. Hogan
J. Lipid Res. 2010 51:(6) 1394-1406
Calculated physicochemical properties (?):
 Heavy Atoms68Rings1Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1037.19Topological Polar
Surface Area
181.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
13
 logP14.38Molar
Refractivity
268.95