Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506AL05
Formula
Exact Mass
Calculate m/z
1745.033891
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)
RJMWYMMBSPPBFH-ULUSPUPMSA-N
InChi (Click to copy)
InChI=1S/C84H152N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(98)88-52(53(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-110-82-72(107)71(106)75(58(46-93)116-82)118-84-74(109)78(68(103)59(117-84)48-111-79-61(85-49(3)94)69(104)64(99)54(42-89)112-79)121-83-73(108)77(67(102)57(45-92)115-83)120-81-63(87-51(5)96)76(66(101)56(44-91)114-81)119-80-62(86-50(4)95)70(105)65(100)55(43-90)113-80/h38,40,52-59,61-84,89-93,97,99-109H,6-37,39,41-48H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,98)/b40-38+/t52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81-,82+,83+,84-/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](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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[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
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1708.47
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.22
Molar Refractivity
452.90
Admin
Created at
-
Updated at
26th Jul 2021