Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505CC04
Formula
Exact Mass
Calculate m/z
2390.245525
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)
HLCIEFYWRIMMFQ-RATRFXHOSA-N
InChi (Click to copy)
InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(128)113-57(58(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-146-103-85(141)83(139)92(66(49-121)156-103)159-107-87(143)96(76(132)61(44-116)151-107)164-101-71(111-55(6)125)80(136)90(64(47-119)154-101)157-105-86(142)95(75(131)60(43-115)149-105)163-100-70(110-54(5)124)81(137)91(65(48-120)153-100)158-106-88(144)98(78(134)62(45-117)150-106)165-102-72(112-56(7)126)94(161-104-84(140)82(138)73(129)52(3)147-104)93(67(50-122)155-102)160-108-89(145)97(77(133)63(46-118)152-108)162-99-69(109-53(4)123)79(135)74(130)59(42-114)148-99/h38,40,52,57-67,69-108,114-122,127,129-145H,8-37,39,41-51H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b40-38+/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,107+,108+/m1/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](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]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
10
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2249.60
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
9.49
Molar Refractivity
596.09
Admin
Created at
-
Updated at
26th Jul 2021