Structure Database (LMSD)
Common Name
Branched Forssman(d18:1/16:0)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AT01
Formula
Exact Mass
Calculate m/z
1794.961516
Sum Composition
Status
Active (generated by computational methods)
3D model of Branched Forssman(d18:1/16:0)
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)
UWUHROOSIZPQSH-YSJWHGRASA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(97)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-111-79-67(108)64(105)70(51(38-91)116-79)119-81-68(109)65(106)71(52(39-92)117-81)120-82-69(110)75(124-78-56(84-43(4)95)73(60(101)49(36-89)114-78)122-76-55(83-42(3)94)62(103)58(99)47(34-87)112-76)72(53(40-93)118-82)121-77-57(85-44(5)96)74(61(102)50(37-90)113-77)123-80-66(107)63(104)59(100)48(35-88)115-80/h30,32,45-53,55-82,87-93,97,99-110H,6-29,31,33-41H2,1-5H3,(H,83,94)(H,84,95)(H,85,96)(H,86,98)/b32-30+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77-,78-,79+,80-,81-,82+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[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]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1705.46
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.64
Molar Refractivity
451.64
Admin
Created at
-
Updated at
26th Jul 2021