Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0503AG05
Formula
Exact Mass
Calculate m/z
1688.012427
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)
PTPVXSNDCYIZRG-ZPCUYQMYSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-69(103)66(100)73(56(45-89)111-79)114-81-70(104)67(101)72(57(46-90)112-81)113-77-59(83-49(4)91)75(63(97)53(42-86)108-77)116-82-71(105)76(64(98)55(44-88)110-82)117-78-60(84-50(5)92)74(62(96)54(43-87)109-78)115-80-68(102)65(99)61(95)48(3)107-80/h38,40,48,51-57,59-82,86-90,93,95-105H,6-37,39,41-47H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b40-38+/t48-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64+,65-,66-,67-,68+,69-,70-,71-,72+,73-,74-,75-,76+,77+,78+,79-,80-,81+,82+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[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
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1656.72
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.82
Molar Refractivity
439.40
Admin
Created at
-
Updated at
26th Jul 2021