Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AR08
Formula
Exact Mass
Calculate m/z
1851.049268
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)
PMCWSYUOYHEGRP-GDFAOTJGSA-N
InChi (Click to copy)
InChI=1S/C88H158N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(100)90-51(52(99)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-115-83-70(109)68(107)76(58(47-96)121-83)123-84-71(110)69(108)77(59(48-97)122-84)124-85-73(112)79(64(103)55(44-93)117-85)126-87-75(114)81(66(105)57(46-95)119-87)128-88-74(113)80(65(104)56(45-94)120-88)127-86-72(111)78(63(102)54(43-92)118-86)125-82-61(89-50(3)98)67(106)62(101)53(42-91)116-82/h18-19,38,40,51-59,61-88,91-97,99,101-114H,4-17,20-37,39,41-49H2,1-3H3,(H,89,98)(H,90,100)/b19-18-,40-38+/t51-,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+/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]7NC(=O)C)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1789.90
Topological Polar Surface Area
646.97
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.03
Molar Refractivity
474.52
Admin
Created at
-
Updated at
26th Jul 2021