Structure database (LMSD)

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LM IDLMSP0504AC04
Common NameLewis a(d18:1/22:0)
Systematic NameGalβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1456.9018 (neutral)    Calculate m/z:
FormulaC72H132N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260631
InChIKeyIPKGZIHYONCFRB-QFUOYYPFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3
8-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59(
87)64(50(41-77)97-69)98-72-63(91)67(56(84)49(40-76)95-72)101-68-53(73-45(4)79)66
(100-71-61(89)58(86)55(83)48(39-75)94-71)65(51(42-78)96-68)99-70-60(88)57(85)54(
82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,
79)(H,74,81)/b37-35+/t44?,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
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(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(=O)C)
C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms101Rings5Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1443.77Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP11.35Molar
Refractivity
382.88