Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AW01
Formula
Exact Mass
Calculate m/z
1883.997962
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)
VBLQXEAURLBWJJ-NTJWKLIZSA-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)66(109)72(52(39-94)123-81)124-84-70(113)76(61(104)50(37-92)119-84)128-79-55(87-44(5)96)74(60(103)49(36-91)118-79)126-85-71(114)77(62(105)51(38-93)120-85)129-80-56(88-45(6)97)75(127-82-67(110)63(106)57(100)42(3)116-82)73(53(40-95)122-80)125-86-78(65(108)59(102)48(35-90)121-86)130-83-68(111)64(107)58(101)43(4)117-83/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+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
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
Admin
Created at
-
Updated at
26th Jul 2021