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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AB06
Common NameSSEA-4 antigen(d18:1/26:0)
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
1820.0547 (neutral)    Calculate m/z:
FormulaC87H157N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuAc-Cer 44:1;O2
PubChem CID44261977
InChIKeyPCXNXMYFACPJFJ-XYNZVSNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)69(107)75(60(48-95)119-82)121-83-72(110)70(108)76(61(49-96)120-83)122-84-73(111)79(67(105)58(46-93)117-84)124-81-64(89-52(4)98)77(66(104)57(45-92)116-81)123-85-74(112)80(68(106)59(47-94)118-85)126-87(86(113)114)43-55(100)63(88-51(3)97)78(125-87)65(103)56(101)44-91/h39,41,53-61,63-85,91-96,99-101,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/b41-39+/t53-,54+,55?,56+,57?,58?,59?,60?,61?,63+,64?,65+,66-,67-,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78?,79-,80-,81-,82+,83-,84?,85-,87-/m0/s1
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms126Rings6Aromatic Rings0Rotatable Bonds63
 van der Waals
Molecular Volume
1775.74Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP11.35Molar
Refractivity
468.25