Structure database (LMSD)

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LM IDLMSP0601AA03
Common NameGM4(d18:1/20:0)
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1046.7229 (neutral)    Calculate m/z:
FormulaC55H102N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261966
SWISSLIPIDS IDSLM:000485880
InChIKeyZHNKBYJDADPECR-HNWZEYSJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C55H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(6
4)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)4
5(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h
32,34,41-45,47-53,58-59,61-63,65-67H,4-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,
68,69)/b34-32+/t41-,42+,43?,44+,45?,47+,48+,49-,50?,51?,52-,53+,55-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms73Rings2Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
1087.42Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP10.70Molar
Refractivity
286.21