Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0506BD04
Formula
Exact Mass
Calculate m/z
1269.817294
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)
GWLNYFDLJWZXSN-KXDKSRANSA-N
InChi (Click to copy)
InChI=1S/C64H119NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-48(71)65-42(43(70)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)41-81-61-55(78)53(76)58(47(40-69)85-61)86-63-56(79)60(51(74)45(38-67)83-63)88-64-57(80)59(50(73)46(39-68)84-64)87-62-54(77)52(75)49(72)44(37-66)82-62/h33,35,42-47,49-64,66-70,72-80H,3-32,34,36-41H2,1-2H3,(H,65,71)/b35-33+/t42-,43+,44+,45+,46+,47+,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61+,62+,63-,64+/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](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]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
88
Rings
4
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1274.21
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.92
Molar Refractivity
337.50
Admin
Created at
-
Updated at
26th Jul 2021