In-Silico Structure Database (LMISSD)
Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502BI08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1876.080902
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)
NDWSBBMPKZSPBQ-WKNVFMRESA-N
InChi (Click to copy)
InChI=1S/C90H161N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(102)93-54(55(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-117-87-75(113)72(110)78(58(46-96)123-87)127-89-76(114)73(111)79(59(47-97)124-89)128-90-77(115)82(68(106)57(45-95)121-90)130-86-63(91-52(4)99)69(107)67(105)61(125-86)50-118-85-64(92-53(5)100)81(126-83-71(109)65(103)51(3)119-84(83)116)80(60(48-98)122-85)129-88-74(112)70(108)66(104)56(44-94)120-88/h20-21,40,42,51,54-61,63-90,94-98,101,103-116H,6-19,22-39,41,43-50H2,1-5H3,(H,91,99)(H,92,100)(H,93,102)/b21-20-,42-40+/t51?,54-,55+,56?,57?,58?,59?,60?,61?,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?/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(CO)O[C@@H](OCC3O[C@@H](O[C@H]4[C@@H](O)C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@@H]6C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]6O)C(O)[C@H]5O)C4O)C(NC(C)=O)[C@@H](O)[C@H]3O)C2NC(C)=O)C(O)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1824.07
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
11.91
Molar Refractivity
484.22