Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505AH05
Formula
Exact Mass
Calculate m/z
1850.065252
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)
JODAVPROETXPKR-NQZJBAJXSA-N
InChi (Click to copy)
InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-74(113)71(110)77(59(47-97)122-84)123-87-75(114)79(66(105)56(44-94)119-87)126-82-61(89-50(4)98)68(107)76(58(46-96)121-82)124-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-83-62(90-51(5)99)78(65(104)55(43-93)117-83)125-86-73(112)70(109)64(103)54(42-92)118-86/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49-,52+,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-,85-,86+,87+,88+/m1/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](O[C@@H]3O[C@H](CO)[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]6O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(=O)C)[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
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1792.11
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.36
Molar Refractivity
475.08
Admin
Created at
-
Updated at
26th Jul 2021