Structure database (LMSD)

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LM IDLMSP0505AA03
Common NamenLc4Cer(d18:1/20:0)
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1282.8125 (neutral)    Calculate m/z:
FormulaC64H118N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID70699267
InChIKeyRKGLDYPCMZQEND-CMQPPSAMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)59(47(39-70)86-62)88-64-57(81)60(51(75)45(37-68)84-64)89-61-49(65-41(3)71)52(76)58(46(38-69)85-61)87-63-55(79)53(77)50(74)44(36-67)83-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47?,49?,50-,51-,52+,53-,54+,55?,56?,57?,58+,59+,60-,61-,62+,63-,64-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms89Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1282.57Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP10.29Molar
Refractivity
339.87