Structure database (LMSD)

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LM IDLMSP0509AA04
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
945.7116 (neutral)    Calculate m/z:
FormulaC52H99NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
PubChem CID44261959
InChIKeyQYWVASPEUXEHSY-LUTSZVLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-4
4(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)5
0(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56
,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42?,43?,45-,46-,47+,48?
,49?,50-,51+,52?/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
(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms66Rings2Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
1003.43Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP11.84Molar
Refractivity
266.14