In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505BA03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2086.118472
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)
FLZHXLPJBPYUGD-MQRFOYRSSA-N
InChi (Click to copy)
InChI=1S/C96H171N3O45/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-60(109)99-52(53(108)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)46-127-90-77(124)73(120)80(57(43-103)136-90)137-94-78(125)85(67(114)55(41-101)131-94)142-88-61(97-50(6)106)83(140-91-74(121)69(116)63(110)47(3)128-91)81(58(44-104)134-88)138-95-79(126)86(68(115)56(42-102)132-95)143-89-62(98-51(7)107)84(141-92-75(122)70(117)64(111)48(4)129-92)82(59(45-105)135-89)139-96-87(72(119)66(113)54(40-100)133-96)144-93-76(123)71(118)65(112)49(5)130-93/h36,38,47-49,52-59,61-96,100-105,108,110-126H,8-35,37,39-46H2,1-7H3,(H,97,106)(H,98,107)(H,99,109)/b38-36+/t47?,48?,49?,52-,53+,54?,55?,56?,57?,58?,59?,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+,93+,94-,95-,96-/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)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
9
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1976.11
Topological Polar Surface Area
757.59
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
10.37
Molar Refractivity
524.18