Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505CY08
Formula
Exact Mass
Calculate m/z
1819.059438
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)
NVAGDDBJTXCORC-XHLCGMOXSA-N
InChi (Click to copy)
InChI=1S/C88H158N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(98)90-53(54(97)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-113-83-74(111)70(107)76(58(47-94)120-83)121-87-75(112)79(65(102)56(45-92)117-87)124-82-61(89-52(5)96)78(123-84-71(108)67(104)62(99)50(3)114-84)77(59(48-95)119-82)122-88-81(126-85-72(109)68(105)63(100)51(4)115-85)80(66(103)57(46-93)118-88)125-86-73(110)69(106)64(101)55(44-91)116-86/h20-21,40,42,50-51,53-59,61-88,91-95,97,99-112H,6-19,22-39,41,43-49H2,1-5H3,(H,89,96)(H,90,98)/b21-20-,42-40+/t50-,51-,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]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[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
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1772.32
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
12.51
Molar Refractivity
470.72
Admin
Created at
-
Updated at
26th Jul 2021