In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505BA01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2030.055872
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)
KIFWPDFRUJOUHG-SBVHYHRKSA-N
InChi (Click to copy)
InChI=1S/C92H163N3O45/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(104)48(95-56(105)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-123-86-73(120)69(116)76(53(39-99)132-86)133-90-74(121)81(63(110)51(37-97)127-90)138-84-57(93-46(6)102)79(136-87-70(117)65(112)59(106)43(3)124-87)77(54(40-100)130-84)134-91-75(122)82(64(111)52(38-98)128-91)139-85-58(94-47(7)103)80(137-88-71(118)66(113)60(107)44(4)125-88)78(55(41-101)131-85)135-92-83(68(115)62(109)50(36-96)129-92)140-89-72(119)67(114)61(108)45(5)126-89/h32,34,43-45,48-55,57-92,96-101,104,106-122H,8-31,33,35-42H2,1-7H3,(H,93,102)(H,94,103)(H,95,105)/b34-32+/t43?,44?,45?,48-,49+,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+,77+,78+,79+,80+,81-,82-,83?,84-,85-,86+,87+,88+,89+,90-,91-,92-/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@@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[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
9
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1906.91
Topological Polar Surface Area
757.59
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
8.81
Molar Refractivity
505.71