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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AK04
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1675.9760 (neutral)    Calculate m/z:
FormulaC80H145N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(4)-HexNAc(2)-Cer 40:1;O2
PubChem CID44261895
InChIKeyCOWIZMQNBAUKDL-NTAJEDJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(92)83-48(49(91)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-105-77-68(102)66(100)72(54(43-88)111-77)114-80-70(104)74(116-79-69(103)73(61(95)52(41-86)109-79)115-76-57(81-46(3)89)63(97)59(93)50(39-84)107-76)62(96)55(112-80)45-106-75-58(82-47(4)90)64(98)71(53(42-87)110-75)113-78-67(101)65(99)60(94)51(40-85)108-78/h35,37,48-55,57-80,84-88,91,93-104H,5-34,36,38-45H2,1-4H3,(H,81,89)(H,82,90)(H,83,92)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62-,63+,64+,65-,66+,67?,68?,69?,70?,71+,72+,73-,74-,75+,76-,77+,78-,79?,80-/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms116Rings6Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1630.91Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP10.29Molar
Refractivity
432.07