Structure Database (LMSD)
Common Name
SSEA-3 antigen(d18:1/22:0)
Systematic Name
Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AE04
Formula
Exact Mass
Calculate m/z
1472.896668
Sum Composition
Status
Active (generated by computational methods)
3D model of SSEA-3 antigen(d18:1/22:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XTZHNLNSGFIJRD-QKHFHHTISA-N
InChi (Click to copy)
InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)58(87)64(50(41-78)97-69)99-71-62(91)59(88)65(51(42-79)98-71)100-72-63(92)67(56(85)49(40-77)96-72)102-68-53(73-44(3)80)66(55(84)48(39-76)94-68)101-70-60(89)57(86)54(83)47(38-75)95-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47+,48+,49+,50+,51+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+/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](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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1452.56
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.61
Molar Refractivity
384.78
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
26th Jul 2021