In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AY08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1972.075544
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
PYNPXUFQARZBST-QUGMKRSTSA-N
InChi (Click to copy)
InChI=1S/C92H165NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(103)93-50(51(102)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)49-121-85-71(114)68(111)78(58(47-100)128-85)130-87-72(115)69(112)79(59(48-101)129-87)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)83(65(108)55(44-97)125-90)135-92-77(120)84(66(109)57(46-99)127-92)136-91-76(119)82(64(107)56(45-98)126-91)134-89-74(117)80(62(105)54(43-96)124-89)132-86-70(113)67(110)61(104)52(41-94)122-86/h17-18,37,39,50-59,61-92,94-102,104-120H,3-16,19-36,38,40-49H2,1-2H3,(H,93,103)/b18-17-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,61-,62-,63-,64-,65-,66-,67-,68+,69+,70?,71?,72?,73?,74?,75?,76?,77?,78+,79-,80-,81-,82-,83-,84-,85+,86?,87-,88?,89?,90?,91?,92?/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
8
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1882.33
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.43
Molar Refractivity
498.61