In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505DE06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1512.964353
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
SLKCWXIILVPMFJ-UELAMJIISA-N
InChi (Click to copy)
InChI=1S/C76H140N2O27/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)47-96-73-65(93)63(91)68(55(46-82)101-73)102-75-67(95)71(61(89)54(45-81)99-75)105-76-66(94)70(60(88)53(44-80)100-76)104-72-57(77-49(4)83)69(59(87)52(43-79)98-72)103-74-64(92)62(90)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/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
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1512.97
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.91
Molar Refractivity
401.35