Structure database (LMSD)

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LM IDLMSP0507AA04
Common Name-
Systematic NameManα1-3Manβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1107.7645 (neutral)    Calculate m/z:
FormulaC58H109NO18
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGlcNAcβ1-2Manα1-3Manβ1-4Glc- (Mollu series) [SP0507]
PubChem CID44261943
InChIKeyVPPNKGJGSZXLQD-ACFXNNKYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-
46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)50(68)
54(45(39-62)75-56)76-58-53(71)55(48(66)44(38-61)74-58)77-57-51(69)49(67)47(65)43
(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35
-33+/t41-,42+,43?,44?,45?,47+,48+,49-,50+,51?,52?,53?,54+,55-,56+,57?,58-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C
@H](O)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCC
CCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms77Rings3Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1138.82Topological Polar
Surface Area
313.22Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
18
 logP11.38Molar
Refractivity
301.82