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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AD07
Common Name-
Systematic NameNeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-
Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
2081.1032 (neutral)    Calculate m/z:
FormulaC96H168N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuAc(2)-Cer 42:2;O2
PubChem CID44261994
InChIKeyJBAFSGABXXLZGG-RLHADJCSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C96H168N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(115)100-55(56(110)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-131-89-77(123)75(121)81(63(48-105)135-89)138-90-78(124)76(122)82(64(49-106)136-90)139-91-79(125)86(73(119)62(47-104)134-91)141-88-69(99-54(5)109)83(72(118)61(46-103)133-88)140-92-80(126)87(144-96(94(129)130)43-58(112)68(98-53(4)108)85(143-96)71(117)60(114)45-102)74(120)65(137-92)51-132-95(93(127)128)42-57(111)67(97-52(3)107)84(142-95)70(116)59(113)44-101/h20-21,38,40,55-65,67-92,101-106,110-114,116-126H,6-19,22-37,39,41-51H2,1-5H3,(H,97,107)(H,98,108)(H,99,109)(H,100,115)(H,127,128)(H,129,130)/b21-20-,40-38+/t55-,56+,57?,58?,59+,60+,61?,62?,63?,64?,65?,67+,68+,69?,70+,71+,72-,73-,74-,75+,76+,77?,78?,79?,80?,81+,82-,83+,84?,85?,86-,87-,88-,89+,90-,91?,92-,95+,96-/m0/s1
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms144Rings7Aromatic Rings0Rotatable Bonds67
 van der Waals
Molecular Volume
1992.48Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP9.52Molar
Refractivity
523.92