Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601BB02
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)
LWMYFFZGBGWYQE-GRXLVIHQSA-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(105)91-48(49(102)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-119-82-70(114)67(111)74(55(41-96)123-82)127-84-71(115)68(112)73(56(42-97)124-84)126-80-60(89-46(4)100)77(65(109)53(39-94)120-80)130-85-72(116)79(132-87(86(117)118)36-50(103)59(88-45(3)99)78(131-87)62(106)51(104)37-92)75(57(43-98)125-85)128-81-61(90-47(5)101)76(64(108)54(40-95)121-81)129-83-69(113)66(110)63(107)52(38-93)122-83/h32,34,48-57,59-85,92-98,102-104,106-116H,6-31,33,35-44H2,1-5H3,(H,88,99)(H,89,100)(H,90,101)(H,91,105)(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](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[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]6O)[C@H]5NC(=O)C)[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]3NC(=O)C)[C@H](O)[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