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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AA05
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1281.8537 (neutral)    Calculate m/z:
FormulaC66H123NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(3)-Fuc-Cer 42:1;O2
PubChem CID44261856
InChIKeyDNFSIKBIXPYUKM-IFPAACTMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H123NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(72)67-45(46(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-82-63-58(80)56(78)60(49(42-70)86-63)87-65-59(81)61(53(75)48(41-69)84-65)88-66-62(55(77)52(74)47(40-68)85-66)89-64-57(79)54(76)51(73)44(3)83-64/h36,38,44-49,51-66,68-71,73-81H,4-35,37,39-43H2,1-3H3,(H,67,72)/b38-36+/t44?,45-,46+,47?,48?,49?,51+,52-,53-,54?,55-,56+,57-,58?,59?,60+,61-,62?,63+,64-,65-,66?/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms89Rings4Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
1300.02Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP12.45Molar
Refractivity
344.84