Structure database (LMSD)

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LM IDLMSP0509AA02
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
889.6490 (neutral)    Calculate m/z:
FormulaC48H91NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
PubChem CID44261957
InChIKeyVOZHMDQUIRUFQW-RDPIEHGXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(3
7(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)6
1-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28
,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38?,39?,41-,42-,43+,44?,45?,46-,47+
,48?/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
(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms62Rings2Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
934.23Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP10.28Molar
Refractivity
247.67