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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AA08
Common NameGM4(d18:1/26:1(17Z))
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1128.8012 (neutral)    Calculate m/z:
FormulaC61H112N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex-NeuAc-Cer 44:2;O2
PubChem CID44261971
SWISSLIPIDS IDSLM:000485840
InChIKeyAKXVYSGNVPQCOD-QAQLNTIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C61H112N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(70)63-47(48(67)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-76-59-56(73)58(55(72)51(44-65)77-59)79-61(60(74)75)42-49(68)53(62-46(3)66)57(78-61)54(71)50(69)43-64/h18-19,38,40,47-51,53-59,64-65,67-69,71-73H,4-17,20-37,39,41-45H2,1-3H3,(H,62,66)(H,63,70)(H,74,75)/b19-18-,40-38+/t47-,48+,49?,50+,51?,53+,54+,55-,56?,57?,58-,59+,61-/m0/s1
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms79Rings2Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1188.58Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP12.82Molar
Refractivity
313.82