In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505EG03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2362.214225
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)
LTUNEOQVXJWAJP-DNUUIWDCSA-N
InChi (Click to copy)
InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-85(140)83(138)92(64(47-119)154-101)158-104-87(142)94(75(130)60(43-115)149-104)161-99-69(109-53(6)122)79(134)90(62(45-117)152-99)157-105-88(143)95(162-100-70(110-54(7)123)80(135)91(63(46-118)153-100)159-106-96(82(137)73(128)58(41-113)150-106)163-102-84(139)81(136)71(126)50(3)146-102)76(131)65(155-105)49-145-97-68(108-52(5)121)78(133)89(61(44-116)151-97)156-103-86(141)93(74(129)59(42-114)148-103)160-98-67(107-51(4)120)77(132)72(127)57(40-112)147-98/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50?,55-,56+,57?,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+,103-,104-,105-,106-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6NC(C)=O)C5O)[C@@H](O)C4NC(C)=O)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)OC(CO)[C@H]4O)C(NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
163
Rings
10
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2215.00
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
8.71
Molar Refractivity
586.86