Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504BK02
Formula
Exact Mass
Calculate m/z
2391.204389
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LJSUJJOQWRGYJY-XFEXPUNYSA-N
InChi (Click to copy)
InChI=1S/C106H186N6O53/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(128)112-54(55(127)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-146-102-84(141)83(140)89(64(46-121)156-102)158-103-85(142)95(79(136)61(43-118)153-103)164-100-71(111-53(7)126)92(76(133)60(42-117)151-100)161-106-88(145)96(165-101-70(110-52(6)125)91(75(132)59(41-116)152-101)160-105-87(144)94(78(135)63(45-120)155-105)163-99-68(108-50(4)123)82(139)73(130)57(39-114)150-99)80(137)65(157-106)48-147-97-69(109-51(5)124)90(74(131)58(40-115)148-97)159-104-86(143)93(77(134)62(44-119)154-104)162-98-67(107-49(3)122)81(138)72(129)56(38-113)149-98/h34,36,54-65,67-106,113-121,127,129-145H,8-33,35,37-48H2,1-7H3,(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,128)/b36-34+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
10
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2232.15
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
7.33
Molar Refractivity
591.12
Admin
Created at
-
Updated at
26th Jul 2021