How can I find out a substance's name from its structural formula?

When visiting a botanical garden in Stockholm, I came across the following mosaic tile:


[![Chemical formula](https://i.stack.imgur.com/SizHQ.png)](https://i.stack.imgur.com/SizHQ.png)


I tried using [MolView](http://molview.org/?smiles=C(O%5BH%5D)1C(O%5BH%5D)C(O%5BH%5D)C(OC2=C3CC/N(=C%5CC=C(%5CC)/CCN)/C3=CC=C2O%5BH%5D)CO1), but it does not seem to identify it. Also, I have tried their advanced search (similarity), but that provided no results.


I have also tried searching for it based on SMILES formula on [Chemspider](https://www.chemspider.com/Search.aspx?rid=4e2fab00-344a-42ea-b516-6012dc8329a6).


I am wondering whether there any other tools that can help me to find out what substance it is.


Extra context information: it was next to a DNA structure artwork, so I guess it is somewhat related to evolution, DNA etc.


**Question:** How can I find out a substance's name based on its structural formula?




That's [betanin](https://en.wikipedia.org/wiki/Betanin), from which beets derive much of their [deep purple](https://en.wikipedia.org/wiki/Deep_Purple) color, and which may have neuro-protective (Ref. 1) features. The following is the structure retrieved from the wikipedia (on 2019-10-5), which closely matches that in the mosaic:


[![enter image description here](https://i.stack.imgur.com/yHhAf.png)](https://i.stack.imgur.com/yHhAf.png)


I used the editor available on the [Sigma-Aldritch website](https://www.sigmaaldrich.com/catalog/search/substructure/SubstructureSearchPage) to generate a structure and submit a search: 


[![enter image description here](https://i.stack.imgur.com/2YS7L.png)](https://i.stack.imgur.com/2YS7L.png)


The program identified betanin as the top hit despite my sloppy structure.


The SMILES code is: C(OC(C1O)OC(C(=CC2[N+]3=CC=C(CC(N4)C(=O)O)C=C4C(=O)O)O)=CC=2CC3C([O-])=O)(C(C1O)O)CO


The IUPAC name (retrieved from the wikipedia) is (2S)-1-{2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-(β-d-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate


As noted in a comment, the stereochemistry in the wikipedia image above and that in the mosaic does not match that of the structure in the Sigma-Aldrich catalogue. I used ACD/ChemSketch freeware to generate the following image that does match the one in the catalogue:


[![enter image description here](https://i.stack.imgur.com/CyjzJ.png)](https://i.stack.imgur.com/CyjzJ.png)




---


1. American Chemical Society. "Vegetable compound could have a key role in 'beeting' Alzheimer's disease." ScienceDaily, 20 March 2018.


As an aside, it's interesting to note that work on [L-dopa](https://en.wikipedia.org/wiki/L-DOPA#History), a biosynthetic precursor of betanin, led to a Nobel prize award for Swedish scientist Arvid Carlsson. Also, quoting from the wikipedia: 



> 
> The 2001 Nobel Prize in Chemistry was also related to l-DOPA: the Nobel Committee awarded one-quarter of the prize to William S. Knowles for his work on chirally catalysed hydrogenation reactions, the most noted example of which was used for the synthesis of l-DOPA.
> 
> 
> 


2. The structure-drawing engine (and presumably also search engine) provided through the Sigma-Aldrich structure search web service is JSDraw2 (JSDraw V3.2.3) by Scilligence.


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