Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505BW03
Formula
Exact Mass
Calculate m/z
2378.20914
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MESLWFHATXOMHV-JMYNMZCASA-N
InChi (Click to copy)
InChI=1S/C106H187N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(126)111-54(55(125)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-145-101-84(140)82(138)92(64(47-120)155-101)160-105-86(142)94(74(130)59(42-115)151-105)162-98-68(108-51(4)122)78(134)89(61(44-117)152-98)157-103-85(141)93(73(129)58(41-114)149-103)161-99-69(109-52(5)123)80(136)91(63(46-119)153-99)159-106-88(144)96(76(132)65(156-106)49-146-97-67(107-50(3)121)77(133)71(127)56(39-112)147-97)163-100-70(110-53(6)124)79(135)90(62(45-118)154-100)158-104-87(143)95(75(131)60(43-116)150-104)164-102-83(139)81(137)72(128)57(40-113)148-102/h35,37,54-65,67-106,112-120,125,127-144H,7-34,36,38-49H2,1-6H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b37-35+/t54-,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)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
164
Rings
10
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2223.79
Topological Polar Surface Area
917.24
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
7.97
Molar Refractivity
588.76
Admin
Created at
-
Updated at
26th Jul 2021