Structure database (LMSD)

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LM IDLMSP0505AC04
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1472.8967 (neutral)    Calculate m/z:
FormulaC72H132N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260991
InChIKeyICYCGWCAVRBITJ-JBAVDHJXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)59(88)65(51(42-79)98-69)100-72-62(91)66(55(84)48(39-76)96-72)101-68-53(73-44(3)80)57(86)64(50(41-78)97-68)99-71-63(92)67(56(85)49(40-77)95-71)102-70-60(89)58(87)54(83)47(38-75)94-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47?,48?,49?,50?,51?,53?,54-,55-,56-,57+,58-,59+,60?,61?,62?,63?,64+,65+,66-,67-,68-,69+,70?,71-,72-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms102Rings5Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1452.56Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP10.61Molar
Refractivity
384.78