In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505AI05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1996.123162
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)
JWLAHZIAJBKUCF-NFGFBYOYSA-N
InChi (Click to copy)
InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-78(121)75(118)81(61(48-103)131-89)132-92-79(122)83(69(112)58(45-100)127-92)135-87-63(95-52(5)104)71(114)80(60(47-102)130-87)133-94-86(138-91-77(120)73(116)66(109)51(4)125-91)84(70(113)59(46-101)129-94)136-88-64(96-53(6)105)82(68(111)57(44-99)126-88)134-93-85(74(117)67(110)56(43-98)128-93)137-90-76(119)72(115)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,55+,56?,57?,58?,59?,60?,61?,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)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(NC(C)=O)[C@@H](OC(CO)[C@H]2O)O[C@H]2C(O[C@@H]3OC(C)[C@H](O)C(O)[C@H]3O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
8
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1918.71
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
11.64
Molar Refractivity
508.86