Structure database (LMSD)

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LM IDLMSP0509AA03
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
917.6803 (neutral)    Calculate m/z:
FormulaC50H95NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
AbbrevHex2Cer 38:1;O2
PubChem CID44261958
InChIKeyFGJIXPPBZNPEHW-ZQCDBBSOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40?,41?,43-,44-,45+,46?,47?,48-,49+,50?/m0/s1
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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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms64Rings2Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
968.83Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP11.06Molar
Refractivity
256.90