Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:16 UTC |
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Update date | 2019-11-26 02:57:10 UTC |
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Primary ID | FDB002201 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Asimilobine |
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Description | Asimilobine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Asimilobine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Asimilobine can be found in cherimoya and custard apple, which makes asimilobine a potential biomarker for the consumption of these food products. Asimilobine is an inhibitor of dopamine biosynthesis, and a serotonergic receptor antagonist . |
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CAS Number | 6871-21-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H17NO2 |
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IUPAC name | 16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
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InChI Identifier | InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3 |
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InChI Key | NBDNEUOVIJYCGZ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=C2CCNC3CC4=CC=CC=C4C1=C23 |
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Average Molecular Weight | 267.3224 |
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Monoisotopic Molecular Weight | 267.125928793 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aporphines |
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Sub Class | Not Available |
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Direct Parent | Aporphines |
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Alternative Parents | |
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Substituents | - Aporphine
- Benzoquinoline
- Phenanthrene
- 2-naphthol
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Azacycle
- Ether
- Secondary aliphatic amine
- Secondary amine
- Organoheterocyclic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-2548ff89580e9ffbac03 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-4a5e114a7a6b447d8f86 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-1960000000-56467899a18b351c1251 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-13b8f6433676032ef71c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-d51f02ea3642d346e334 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-1390000000-038f1e904b211f79c369 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-e4616eb8c8911b316238 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-781a36f9bf3b43e23260 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000w-0940000000-bc8560f05e560054b674 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-2d82b0feb63f11deb4fc | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-0090000000-7fee8328474378a06450 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-0490000000-c5a2a5c76a63106e9ecf | 2021-10-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 160875 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | CDV10-S:CGW82-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00025231 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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