Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0505AE04
Common Nametype II B antigen(d18:1/22:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1618.9546 (neutral)    Calculate m/z:
FormulaC78H142N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
AbbrevHex(4)-HexNAc-Fuc-Cer 40:1;O2
PubChem CID44261007
InChIKeyHAUZOAFRCMFDAG-PATZFJAOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-66(99)63(96)69(53(43-85)107-74)108-77-67(100)70(58(91)50(40-82)104-77)110-73-55(79-46(4)86)60(93)68(52(42-84)106-73)109-78-72(112-75-64(97)61(94)56(89)45(3)102-75)71(59(92)51(41-83)105-78)111-76-65(98)62(95)57(90)49(39-81)103-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60+,61?,62-,63+,64-,65?,66?,67?,68+,69+,70-,71-,72?,73-,74+,75+,76?,77-,78-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms112Rings6Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1579.16Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP10.89Molar
Refractivity
418.57