Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0505AD07
Common Nametype II antigen(d18:1/24:1(15Z))
Systematic NameFucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1482.9174 (neutral)    Calculate m/z:
FormulaC74H134N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44261002
InChIKeyHQKROMNEXASEJC-HLOIKKIDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C74H134N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(92)62(90)67(53(44-80)99-71)100-73-65(93)68(58(86)51(42-78)96-73)102-70-55(75-47(4)81)59(87)66(52(43-79)98-70)101-74-69(61(89)57(85)50(41-77)97-74)103-72-63(91)60(88)56(84)46(3)95-72/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/t46?,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-/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)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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms103Rings5Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
1475.73Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP11.91Molar
Refractivity
392.02