Structure database (LMSD)

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LM IDLMSP0505AD08
Common Nametype II antigen(d18:1/26:1(17Z))
Systematic NameFucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1510.9487 (neutral)    Calculate m/z:
FormulaC76H138N2O27
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem CID44261003
InChIKeyYLQSGJZTRJXUTL-KVTHVBGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C76H138N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)64(92)69(55(46-82)101-73)102-75-67(95)70(60(88)53(44-80)98-75)104-72-57(77-49(4)83)61(89)68(54(45-81)100-72)103-76-71(63(91)59(87)52(43-79)99-76)105-74-65(93)62(90)58(86)48(3)97-74/h19-20,39,41,48,50-55,57-76,79-82,84,86-95H,5-18,21-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b20-19-,41-39+/t48?,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-/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]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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms105Rings5Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1510.33Topological Polar
Surface Area
464.30Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
27
 logP12.69Molar
Refractivity
401.26