Structure Database (LMSD)
Systematic Name
Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AO03
Formula
Exact Mass
Calculate m/z
1241.785994
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)
YJLOBDWAWBHUAW-JYNQUPHISA-N
InChi (Click to copy)
InChI=1S/C62H115NO23/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-46(69)63-40(41(68)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)39-79-59-53(76)50(73)56(44(37-66)82-59)84-61-54(77)51(74)57(45(38-67)83-61)85-62-55(78)58(48(71)43(36-65)81-62)86-60-52(75)49(72)47(70)42(35-64)80-60/h31,33,40-45,47-62,64-68,70-78H,3-30,32,34-39H2,1-2H3,(H,63,69)/b33-31+/t40-,41+,42+,43+,44+,45+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59+,60-,61-,62+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
86
Rings
4
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1239.61
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.14
Molar Refractivity
328.27
Admin
Created at
-
Updated at
26th Jul 2021