Structure Database (LMSD)
Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AA02
Formula
Exact Mass
Calculate m/z
1197.759779
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GCKQNYSTGJVYAP-PUVQMIABSA-N
InChi (Click to copy)
InChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39(40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-52(74)50(72)54(43(36-64)80-57)81-59-53(75)55(47(69)42(35-63)78-59)82-60-56(49(71)46(68)41(34-62)79-60)83-58-51(73)48(70)45(67)38(3)77-58/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H2,1-3H3,(H,61,66)/b32-30+/t38-,39+,40-,41-,42-,43-,45-,46+,47+,48-,49+,50-,51+,52-,53-,54-,55+,56-,57-,58-,59+,60-/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](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
4
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1196.22
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
23
logP
10.11
Molar Refractivity
317.13
Admin
Created at
-
Updated at
26th Jul 2021