In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505CJ01
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)
ORLOKRXKNNVDJY-IJHKYQGISA-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)41-115-81-69(112)65(108)72(51(38-93)123-81)124-85-70(113)77(60(103)49(36-91)119-85)129-79-55(87-44(5)96)75(127-83-67(110)63(106)58(101)43(4)117-83)74(53(40-95)122-79)126-86-71(114)78(61(104)50(37-92)120-86)130-80-56(88-45(6)97)76(128-84-68(111)64(107)59(102)48(35-90)118-84)73(52(39-94)121-80)125-82-66(109)62(105)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)
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(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)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)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
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