Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AW08
Formula
Exact Mass
Calculate m/z
1810.022719
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)
XRKSHUREPIXVDC-QDSLXNDFSA-N
InChi (Click to copy)
InChI=1S/C86H155NO38/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(96)87-49(50(95)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)48-112-80-68(106)65(103)74(56(46-93)118-80)120-82-69(107)66(104)75(57(47-94)119-82)121-83-70(108)77(61(99)52(42-89)114-83)123-85-72(110)79(63(101)54(44-91)116-85)125-86-73(111)78(62(100)55(45-92)117-86)124-84-71(109)76(60(98)53(43-90)115-84)122-81-67(105)64(102)59(97)51(41-88)113-81/h17-18,37,39,49-57,59-86,88-95,97-111H,3-16,19-36,38,40-48H2,1-2H3,(H,87,96)/b18-17-,39-37+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,59-,60-,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+/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]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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1746.94
Topological Polar Surface Area
638.10
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.88
Molar Refractivity
462.93
Admin
Created at
-
Updated at
26th Jul 2021