In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505CN04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1806.039037
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)
KALYGXGQFVOJAZ-SXBOIGJESA-N
InChi (Click to copy)
InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-71(109)68(106)75(56(44-93)119-82)121-85-72(110)79(64(102)53(41-90)115-85)125-81-60(88-50(6)96)77(123-84-70(108)67(105)62(100)48(4)114-84)76(57(45-94)118-81)122-86-73(111)78(63(101)54(42-91)116-86)124-80-59(87-49(5)95)65(103)74(55(43-92)117-80)120-83-69(107)66(104)61(99)47(3)113-83/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47?,48?,51-,52+,53?,54?,55?,56?,57?,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-/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(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1748.72
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
11.32
Molar Refractivity
463.95