Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AW02
Formula
Exact Mass
Calculate m/z
1912.029262
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)
MZOCVQVDEHQHFY-PGRPMDCKSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)68(111)74(54(41-96)125-83)126-86-72(115)78(63(106)52(39-94)121-86)130-81-57(89-46(5)98)76(62(105)51(38-93)120-81)128-87-73(116)79(64(107)53(40-95)122-87)131-82-58(90-47(6)99)77(129-84-69(112)65(108)59(102)44(3)118-84)75(55(42-97)124-82)127-88-80(67(110)61(104)50(37-92)123-88)132-85-70(113)66(109)60(103)45(4)119-85/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44-,45-,48+,49-,50-,51-,52-,53-,54-,55-,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+,87+,88+/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](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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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
132
Rings
8
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1814.91
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
9.30
Molar Refractivity
481.16
Admin
Created at
-
Updated at
26th Jul 2021