Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502AY06
Formula
Exact Mass
Calculate m/z
1974.091194
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)
WFRKVNNSEUZWBK-DFMZVGSMSA-N
InChi (Click to copy)
InChI=1S/C92H167NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(103)93-50(51(102)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)49-121-85-71(114)68(111)78(58(47-100)128-85)130-87-72(115)69(112)79(59(48-101)129-87)131-88-73(116)81(63(106)53(42-95)123-88)133-90-75(118)83(65(108)55(44-97)125-90)135-92-77(120)84(66(109)57(46-99)127-92)136-91-76(119)82(64(107)56(45-98)126-91)134-89-74(117)80(62(105)54(43-96)124-89)132-86-70(113)67(110)61(104)52(41-94)122-86/h37,39,50-59,61-92,94-102,104-120H,3-36,38,40-49H2,1-2H3,(H,93,103)/b39-37+/t50-,51+,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+,89+,90+,91+,92+/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]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
8
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1884.97
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.65
Molar Refractivity
498.70
Admin
Created at
-
Updated at
26th Jul 2021