Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0505AE03
Common Nametype II B antigen(d18:1/20:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1590.9233 (neutral)    Calculate m/z:
FormulaC76H138N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44261006
InChIKeyGVKSBOMKINGITN-GJHQUQGTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)61(94)67(51(41-83)105-72)106-75-65(98)68(56(89)48(38-80)102-75)108-71-53(77-44(4)84)58(91)66(50(40-82)104-71)107-76-70(110-73-62(95)59(92)54(87)43(3)100-73)69(57(90)49(39-81)103-76)109-74-63(96)60(93)55(88)47(37-79)101-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43?,45-,46+,47?,48?,49?,50?,51?,53?,54+,55-,56-,57-,58+,59?,60-,61+,62-,63?,64?,65?,66+,67+,68-,69-,70?,71-,72+,73+,74?,75-,76-/m0/s1
Click to highlight InChI
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]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms110Rings6Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1544.56Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP10.11Molar
Refractivity
409.33