| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:09:37 UTC |
|---|
| Update date | 2019-11-26 03:04:52 UTC |
|---|
| Primary ID | FDB011384 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Xanthoplanine |
|---|
| Description | Xanthoplanine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Xanthoplanine has been detected, but not quantified in, fruits. This could make xanthoplanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Xanthoplanine. |
|---|
| CAS Number | 6872-88-4 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C21H26NO4 |
|---|
| IUPAC name | 5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium |
|---|
| InChI Identifier | InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1 |
|---|
| InChI Key | FGUCOPALAZXICJ-UHFFFAOYSA-O |
|---|
| Isomeric SMILES | COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1 |
|---|
| Average Molecular Weight | 356.4354 |
|---|
| Monoisotopic Molecular Weight | 356.186183325 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Aporphines |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Aporphines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Ether
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic salt
- Organic cation
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Role | Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Xanthoplanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dm-0059000000-ed10d7d3ace3fb12f1ef | Spectrum | | Predicted GC-MS | Xanthoplanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03e9-1019400000-2038dcbeb0a02ced68f3 | Spectrum | | Predicted GC-MS | Xanthoplanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-46ab60beb28e30448d52 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06vi-0039000000-9cb5c8b800d60f13465d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02ai-0391000000-853a42bfdd91e96a1800 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-f75a89c806438ef55160 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0009000000-5447ea9e08c504ac62b9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05be-0098000000-139d2b67098e67c6b883 | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 4474684 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 5315336 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB33356 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | CDG65-P:GNS33-W |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | C00027170 |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
