Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CP01
Formula
Exact Mass
Calculate m/z
1924.00411
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)
RWQMBRHGBHREJR-WQLDQCSFSA-N
InChi (Click to copy)
InChI=1S/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)73(56(41-98)125-83)127-85-72(117)79(133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93)74(57(42-99)126-85)128-81-62(91-47(6)103)76(66(111)54(39-96)122-81)130-84-71(116)78(67(112)55(40-97)124-84)131-82-61(90-46(5)102)75(65(110)53(38-95)123-82)129-80-60(89-45(4)101)68(113)64(109)52(37-94)121-80/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/b33-31+/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](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](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[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
133
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1824.05
Topological Polar Surface Area
731.11
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
7.27
Molar Refractivity
480.96
Admin
Created at
-
Updated at
26th Jul 2021