Structure database (LMSD)

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LM IDLMSP0505AC08
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1526.9436 (neutral)    Calculate m/z:
FormulaC76H138N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260995
InChIKeyHYKAZVLIOIWKIN-ZIPMRRQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)63(92)69(55(46-83)102-73)104-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)68(54(45-82)101-72)103-75-67(96)71(60(89)53(44-81)99-75)106-74-64(93)62(91)58(87)51(42-79)98-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,60-,61+,62-,63+,64?,65?,66?,67?,68+,69+,70-,71-,72-,73+,74?,75-,76-/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms106Rings5Aromatic Rings0Rotatable Bonds55
 van der Waals
Molecular Volume
1519.12Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP11.95Molar
Refractivity
403.16