Structure Database (LMSD)
Systematic Name
Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AO02
Formula
Exact Mass
Calculate m/z
1213.754694
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)
MMJYJFSUAXQLME-ZYFQZIOQSA-N
InChi (Click to copy)
InChI=1S/C60H111NO23/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-44(67)61-38(39(66)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)37-77-57-51(74)48(71)54(42(35-64)80-57)82-59-52(75)49(72)55(43(36-65)81-59)83-60-53(76)56(46(69)41(34-63)79-60)84-58-50(73)47(70)45(68)40(33-62)78-58/h29,31,38-43,45-60,62-66,68-76H,3-28,30,32-37H2,1-2H3,(H,61,67)/b31-29+/t38-,39+,40+,41+,42+,43+,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58-,59-,60+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
4
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1205.01
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
9.36
Molar Refractivity
319.03
Admin
Created at
-
Updated at
26th Jul 2021