Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601GQ02
Formula
Exact Mass
Calculate m/z
1911.008861
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)
FVGQTWQZEFJLQD-LQEJNZMLSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(104)91-48(49(101)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-119-82-70(113)69(112)75(56(42-97)125-82)128-84-72(115)78(130-83-71(114)77(64(107)53(39-94)122-83)129-81-60(89-46(4)99)67(110)63(106)52(38-93)121-81)66(109)57(126-84)44-120-80-61(90-47(5)100)68(111)74(55(41-96)124-80)127-85-73(116)79(65(108)54(40-95)123-85)132-87(86(117)118)36-50(102)59(88-45(3)98)76(131-87)62(105)51(103)37-92/h32,34,48-57,59-85,92-97,101-103,105-116H,6-31,33,35-44H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,104)(H,117,118)/b34-32+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,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-,87-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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]4NC(=O)C)[C@H]3O)[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
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1815.69
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
7.91
Molar Refractivity
478.59
Admin
Created at
-
Updated at
26th Jul 2021