Structure database (LMSD)

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LM IDLMSP0509AA05
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
973.7429 (neutral)    Calculate m/z:
FormulaC54H103NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
PubChem CID44261960
InChIKeyKDEYEEYMIPNKIJ-LRVHMURASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-
36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)
49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-5
4,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44?,45?,47-,48-,
49+,50?,51?,52-,53+,54?/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)([H])(NC
(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms68Rings2Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
1038.03Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP12.62Molar
Refractivity
275.37