Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CN03
Formula
Exact Mass
Calculate m/z
1735.960787
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)
AFHAWBZMLWOMNC-UANUZGBSSA-N
InChi (Click to copy)
InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55(95)83-47(48(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-109-76-67(105)65(103)69(53(41-88)113-76)115-78-68(106)73(120-81(80(107)108)37-49(93)57(84-56(96)43-90)72(119-81)60(98)50(94)38-85)70(54(42-89)114-78)116-75-58(82-46(4)91)71(62(100)52(40-87)111-75)117-79-74(64(102)61(99)51(39-86)112-79)118-77-66(104)63(101)59(97)45(3)110-77/h33,35,45,47-54,57-79,85-90,92-94,97-106H,5-32,34,36-44H2,1-4H3,(H,82,91)(H,83,95)(H,84,96)(H,107,108)/b35-33+/t45-,47+,48-,49+,50-,51-,52-,53-,54-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66+,67-,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78+,79+,81+/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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=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
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1671.94
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.01
Molar Refractivity
440.55
Admin
Created at
-
Updated at
26th Jul 2021