Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AV02
Formula
Exact Mass
Calculate m/z
1969.050726
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)
GIFLDWJORAZTOG-VVXLELKBSA-N
InChi (Click to copy)
InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(106)94-49(50(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-121-86-73(118)70(115)76(55(41-99)127-86)130-88-74(119)71(116)77(56(42-100)128-88)131-89-75(120)81(135-85-60(92-47(5)103)79(65(110)53(39-97)125-85)133-83-59(91-46(4)102)67(112)63(108)51(37-95)123-83)78(57(43-101)129-89)132-84-61(93-48(6)104)80(66(111)54(40-98)124-84)134-90-82(69(114)64(109)52(38-96)126-90)136-87-72(117)68(113)62(107)45(3)122-87/h33,35,45,49-57,59-90,95-101,105,107-120H,7-32,34,36-44H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b35-33+/t45-,49+,50-,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-,83-,84+,85+,86-,87-,88+,89-,90+/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]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]5O[C@H](C)[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
136
Rings
8
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1866.66
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
8.70
Molar Refractivity
494.66
Admin
Created at
-
Updated at
26th Jul 2021