Structure database (LMSD)

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LM IDLMSP05010037
Common NameFMC-6(d18:1/24:0(2-OH))
Systematic NameN-(2-hydroxy-tetracosanoyl)-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/h24:0)
Exact Mass
1037.7379 (neutral)    Calculate m/z:
FormulaC58H103NO14
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931248
InChIKeyOLKJWPXJMFDRJU-PEKFIYFISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H103NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-
39-41-51(65)57(66)59-50(52(69-46(4)61)42-40-38-36-34-32-29-21-19-17-15-13-11-9-2
)43-68-58-56(72-49(7)64)55(71-48(6)63)54(70-47(5)62)53(73-58)44-67-45(3)60/h40,4
2,50-56,58,65H,8-39,41,43-44H2,1-7H3,(H,59,66)/b42-40+/t50-,51?,52+,53+,54-,55?,
56?,58+/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(C(O)CCC
CCCCCCCCCCCCCCCCCCC)=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 Atoms73Rings1Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1115.18Topological Polar
Surface Area
201.36Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
14
 logP15.19Molar
Refractivity
289.32