In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505AZ02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1912.029262
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)
BCMLJZQEAOJUHL-GIABCIAJSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)68(111)75(54(41-96)125-83)127-87-72(115)78(62(105)51(38-93)121-87)130-81-57(89-46(5)98)64(107)74(53(40-95)123-81)126-86-73(116)79(63(106)52(39-94)120-86)131-82-58(90-47(6)99)77(129-84-69(112)65(108)59(102)44(3)118-84)76(55(42-97)124-82)128-88-80(67(110)61(104)50(37-92)122-88)132-85-70(113)66(109)60(103)45(4)119-85/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44?,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-/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)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(O)[C@@H](OC(CO)[C@@H]2O)O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C(NC(C)=O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
8
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1814.91
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
9.30
Molar Refractivity
481.16