In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505BA05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2142.181072
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)
NZAUJCBBYUFYFR-OFELIXIPSA-N
InChi (Click to copy)
InChI=1S/C100H179N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(113)103-56(57(112)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)50-131-94-81(128)77(124)84(61(47-107)140-94)141-98-82(129)89(71(118)59(45-105)135-98)146-92-65(101-54(6)110)87(144-95-78(125)73(120)67(114)51(3)132-95)85(62(48-108)138-92)142-99-83(130)90(72(119)60(46-106)136-99)147-93-66(102-55(7)111)88(145-96-79(126)74(121)68(115)52(4)133-96)86(63(49-109)139-93)143-100-91(76(123)70(117)58(44-104)137-100)148-97-80(127)75(122)69(116)53(5)134-97/h40,42,51-53,56-63,65-100,104-109,112,114-130H,8-39,41,43-50H2,1-7H3,(H,101,110)(H,102,111)(H,103,113)/b42-40+/t51?,52?,53?,56-,57+,58?,59?,60?,61?,62?,63?,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-,93-,94+,95+,96+,97+,98-,99-,100-/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)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
148
Rings
9
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
2045.31
Topological Polar Surface Area
757.59
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
11.93
Molar Refractivity
542.64