In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AJ01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2087.077336
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)
ATHVMWUVVRYSKP-LADFASANSA-N
InChi (Click to copy)
InChI=1S/C94H166N4O46/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(109)49(98-58(110)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-127-89-76(125)73(122)79(57(42-105)136-89)137-92-77(126)81(66(115)53(38-101)132-92)140-87-60(96-47(6)107)70(119)78(56(41-104)135-87)138-93-84(143-90-74(123)71(120)62(111)44(3)128-90)83(68(117)54(39-102)133-93)142-88-61(97-48(7)108)80(65(114)52(37-100)131-88)139-94-85(144-91-75(124)72(121)63(112)45(4)129-91)82(67(116)55(40-103)134-94)141-86-59(95-46(5)106)69(118)64(113)51(36-99)130-86/h32,34,44-45,49-57,59-94,99-105,109,111-126H,8-31,33,35-43H2,1-7H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b34-32+/t44?,45?,49-,50+,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?,87-,88?,89+,90+,91+,92-,93-,94-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[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
58
Van der Waals Molecular Volume
1958.66
Topological Polar Surface Area
786.69
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
46
logP
8.21
Molar Refractivity
519.21