Structure database (LMSD)

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LM IDLMSP0505AA01
Common NamenLc4Cer(d18:1/16:0)
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1226.7499 (neutral)    Calculate m/z:
FormulaC60H110N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID70699265
InChIKeySWEQYIMPZNQHLL-LUGMFAMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-52(76)50(74)55(43(35-66)82-58)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)54(42(34-65)81-57)83-59-51(75)49(73)46(70)40(32-63)79-59/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48+,49-,50+,51?,52?,53?,54+,55+,56-,57-,58+,59-,60-/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[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms85Rings4Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
1213.37Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP8.73Molar
Refractivity
321.40