Structure database (LMSD)

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LM IDLMSP0509AA01
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
861.6177 (neutral)    Calculate m/z:
FormulaC46H87NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
PubChem CID44261956
InChIKeyHLIJNIKSBCIDGO-NLXPYQMASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)3
0-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)6
0-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30
-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36?,37?,39-,40-,41+,42?,43?,44-,45+,46?/m
0/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
(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms60Rings2Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
899.63Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP9.50Molar
Refractivity
238.43