In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505BA06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2170.212372
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)
DOZCYAFSXBEAOP-QRYZADACSA-N
InChi (Click to copy)
InChI=1S/C102H183N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-66(115)105-58(59(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-133-96-83(130)79(126)86(63(49-109)142-96)143-100-84(131)91(73(120)61(47-107)137-100)148-94-67(103-56(6)112)89(146-97-80(127)75(122)69(116)53(3)134-97)87(64(50-110)140-94)144-101-85(132)92(74(121)62(48-108)138-101)149-95-68(104-57(7)113)90(147-98-81(128)76(123)70(117)54(4)135-98)88(65(51-111)141-95)145-102-93(78(125)72(119)60(46-106)139-102)150-99-82(129)77(124)71(118)55(5)136-99/h42,44,53-55,58-65,67-102,106-111,114,116-132H,8-41,43,45-52H2,1-7H3,(H,103,112)(H,104,113)(H,105,115)/b44-42+/t53?,54?,55?,58-,59+,60?,61?,62?,63?,64?,65?,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-,101-,102-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
150
Rings
9
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2079.91
Topological Polar Surface Area
757.59
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
12.71
Molar Refractivity
551.88