Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CP05
Formula
Exact Mass
Calculate m/z
2036.12931
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)
WJUVOLFDOYEQNB-IMOWKEDYSA-N
InChi (Click to copy)
InChI=1S/C95H169N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)81(64(49-106)133-91)135-93-80(125)87(141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101)82(65(50-107)134-93)136-89-70(99-55(6)111)84(74(119)62(47-104)130-89)138-92-79(124)86(75(120)63(48-105)132-92)139-90-69(98-54(5)110)83(73(118)61(46-103)131-90)137-88-68(97-53(4)109)76(121)72(117)60(45-102)129-88/h39,41,56-65,67-93,101-107,112-114,116-125H,7-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/b41-39+/t56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87+,88+,89-,90-,91+,92-,93-,95-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
141
Rings
7
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1962.45
Topological Polar Surface Area
731.11
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
10.40
Molar Refractivity
517.89
Admin
Created at
-
Updated at
26th Jul 2021