Structure database (LMSD)

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LM IDLMSP0505AC01
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1388.8028 (neutral)    Calculate m/z:
FormulaC66H120N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260988
InChIKeyUCUBVUCQXROOIJ-GYJNOCFQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)53(82)59(45(36-73)92-63)94-66-56(85)60(49(78)42(33-70)90-66)95-62-47(67-38(3)74)51(80)58(44(35-72)91-62)93-65-57(86)61(50(79)43(34-71)89-65)96-64-54(83)52(81)48(77)41(32-69)88-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41?,42?,43?,44?,45?,47?,48-,49-,50-,51+,52-,53+,54?,55?,56?,57?,58+,59+,60-,61-,62-,63+,64?,65-,66-/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[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)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 Atoms96Rings5Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
1348.76Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP8.27Molar
Refractivity
357.08