Structure database (LMSD)

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LM IDLMSP0505AC05
Common Name-
Systematic NameGalα1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1500.9280 (neutral)    Calculate m/z:
FormulaC74H136N2O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44260992
InChIKeyZZEQMPUCDJEAKV-XRJCNHSYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)61(90)67(53(44-81)100-71)102-74-64(93)68(57(86)50(41-78)98-74)103-70-55(75-46(3)82)59(88)66(52(43-80)99-70)101-73-65(94)69(58(87)51(42-79)97-73)104-72-62(91)60(89)56(85)49(40-77)96-72/h36,38,47-53,55-74,77-81,83,85-94H,4-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b38-36+/t47-,48+,49?,50?,51?,52?,53?,55?,56-,57-,58-,59+,60-,61+,62?,63?,64?,65?,66+,67+,68-,69-,70-,71+,72?,73-,74-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms104Rings5Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1487.16Topological Polar
Surface Area
484.53Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP11.39Molar
Refractivity
394.02