Structure Database (LMSD)
Systematic Name
Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AO05
Formula
Exact Mass
Calculate m/z
1297.848594
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)
QJOBHXKKCQGWPX-BELUOJBRSA-N
InChi (Click to copy)
InChI=1S/C66H123NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(73)67-44(45(72)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-83-63-57(80)54(77)60(48(41-70)86-63)88-65-58(81)55(78)61(49(42-71)87-65)89-66-59(82)62(52(75)47(40-69)85-66)90-64-56(79)53(76)51(74)46(39-68)84-64/h35,37,44-49,51-66,68-72,74-82H,3-34,36,38-43H2,1-2H3,(H,67,73)/b37-35+/t44-,45+,46+,47+,48+,49+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61-,62-,63+,64-,65-,66+/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]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
90
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1308.81
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.71
Molar Refractivity
346.74
Admin
Created at
-
Updated at
26th Jul 2021