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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AF01
Common Name-
Systematic NameNeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1695.8931 (neutral)    Calculate m/z:
FormulaC77H137N3O37
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuGc-Cer 34:1;O2
PubChem CID44262004
InChIKeyJLRIZQIIBXCJPP-XOAGNFTHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C77H137N3O37/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(89)42(79-51(92)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-106-72-61(100)59(98)65(49(37-85)110-72)112-73-62(101)60(99)66(50(38-86)111-73)113-74-63(102)69(57(96)47(35-83)108-74)115-71-54(78-41(3)88)67(56(95)46(34-82)107-71)114-75-64(103)70(58(97)48(36-84)109-75)117-77(76(104)105)32-44(90)53(80-52(93)39-87)68(116-77)55(94)45(91)33-81/h28,30,42-50,53-75,81-87,89-91,94-103H,4-27,29,31-40H2,1-3H3,(H,78,88)(H,79,92)(H,80,93)(H,104,105)/b30-28+/t42-,43+,44?,45+,46?,47?,48?,49?,50?,53+,54?,55+,56-,57-,58-,59+,60+,61?,62?,63?,64?,65+,66-,67+,68?,69-,70-,71-,72+,73-,74?,75-,77-/m0/s1
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms117Rings6Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1611.53Topological Polar
Surface Area
652.38Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
37
 logP6.70Molar
Refractivity
423.98