Structure database (LMSD)

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LM IDLMSP05010038
Common NameFMC-6(d18:1/22:0(2-OH))
Systematic NameN-(2-hydroxy-docosanoyl)-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/h22:0)
Exact Mass
1009.7066 (neutral)    Calculate m/z:
FormulaC56H99NO14
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931249
InChIKeyARMGUVVNRRIQLN-LPILMEKNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H99NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-4
9(63)55(64)57-48(50(67-44(4)59)40-38-36-34-32-30-27-21-19-17-15-13-11-9-2)41-66-
56-54(70-47(7)62)53(69-46(6)61)52(68-45(5)60)51(71-56)42-65-43(3)58/h38,40,48-54
,56,63H,8-37,39,41-42H2,1-7H3,(H,57,64)/b40-38+/t48-,49?,50+,51+,52-,53?,54?,56+
/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
CCCCCCCCCCCCCCCCC)=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 Atoms71Rings1Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1080.58Topological Polar
Surface Area
201.36Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
14
 logP14.41Molar
Refractivity
280.09