Structure database (LMSD)

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LM IDLMSP05010034
Common NameFMC-5(d18:1/22:0)
Systematic NameN-(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(d18:1/22:0)
Exact Mass
993.7116 (neutral)    Calculate m/z:
FormulaC56H99NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID52931245
InChIKeyBDPASYIZEHXBLJ-AXLDGPCYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C56H99NO13/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-4
1-52(63)57-49(50(66-45(4)59)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)42-65-56-
55(69-48(7)62)54(68-47(6)61)53(67-46(5)60)51(70-56)43-64-44(3)58/h38,40,49-51,53
-56H,8-37,39,41-43H2,1-7H3,(H,57,63)/b40-38+/t49-,50+,51+,53-,54?,55?,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(CCCCCCC
CCCCCCCCCCCCCC)=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 Atoms70Rings1Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1071.79Topological Polar
Surface Area
181.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
13
 logP15.16Molar
Refractivity
278.19