Structure Database (LMSD)
Common Name
Branched Forssman(d18:1/18:0)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AT02
Formula
Exact Mass
Calculate m/z
1822.992816
Sum Composition
Status
Active (generated by computational methods)
3D model of Branched Forssman(d18:1/18:0)
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)
XSMOJZQAOSWOSR-PBAYRPJNSA-N
InChi (Click to copy)
InChI=1S/C84H150N4O38/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(100)88-47(48(99)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-113-81-69(110)66(107)72(53(40-93)118-81)121-83-70(111)67(108)73(54(41-94)119-83)122-84-71(112)77(126-80-58(86-45(4)97)75(62(103)51(38-91)116-80)124-78-57(85-44(3)96)64(105)60(101)49(36-89)114-78)74(55(42-95)120-84)123-79-59(87-46(5)98)76(63(104)52(39-92)115-79)125-82-68(109)65(106)61(102)50(37-90)117-82/h32,34,47-55,57-84,89-95,99,101-112H,6-31,33,35-43H2,1-5H3,(H,85,96)(H,86,97)(H,87,98)(H,88,100)/b34-32+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,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-,83-,84+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1740.06
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.42
Molar Refractivity
460.88
Admin
Created at
-
Updated at
26th Jul 2021