In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AI01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1883.997962
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)
FKIDNXJRYHWXNC-XPIAOBRESA-N
InChi (Click to copy)
InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-70(113)67(110)73(53(40-95)123-81)124-84-71(114)75(61(104)50(37-92)119-84)127-79-55(87-44(5)96)63(106)72(52(39-94)122-79)125-86-78(130-83-69(112)65(108)58(101)43(4)117-83)76(62(105)51(38-93)121-86)128-80-56(88-45(6)97)74(60(103)49(36-91)118-80)126-85-77(66(109)59(102)48(35-90)120-85)129-82-68(111)64(107)57(100)42(3)116-82/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42?,43?,46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57+,58+,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-/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)CCCCCCCCCCCCCCC)[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
130
Rings
8
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1780.31
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
8.52
Molar Refractivity
471.93