Structure database (LMSD)

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LM IDLMSP0505AA08
Common NamenLc4Cer(d18:1/26:1(17Z))
Systematic NameGalβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1364.8908 (neutral)    Calculate m/z:
FormulaC70H128N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID70699272
InChIKeyDRHKTLZSKSABCA-BAZZJAMBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)60(84)65(53(45-76)92-68)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)64(52(44-75)91-67)93-69-61(85)59(83)56(80)50(42-73)89-69/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58+,59-,60+,61?,62?,63?,64+,65+,66-,67-,68+,69-,70-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms95Rings4Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1383.73Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP12.41Molar
Refractivity
367.47