| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:08 UTC |
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| Update date | 2019-11-26 02:56:41 UTC |
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| Primary ID | FDB001840 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Theasaponin F1 |
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| Description | Theasaponin f1, also known as tcm f1, is a member of the class of compounds known as naphthacenes. Naphthacenes are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings. Theasaponin f1 is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Theasaponin f1 can be found in tea, which makes theasaponin f1 a potential biomarker for the consumption of this food product. |
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| CAS Number | 878049-13-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H14O7 |
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| IUPAC name | 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid |
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| InChI Identifier | InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27) |
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| InChI Key | BJSNGVYBQJIGRT-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C(C(O)=O)C(O)=CC2=CC3=C(C(O)=C12)C(=O)C1=C(O)C=C(O)C=C1C3 |
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| Average Molecular Weight | 366.321 |
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| Monoisotopic Molecular Weight | 366.073952802 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as naphthacenes. Naphthacenes are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthacenes |
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| Sub Class | Not Available |
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| Direct Parent | Naphthacenes |
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| Alternative Parents | |
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| Substituents | - Tetracene
- Anthracene carboxylic acid
- Anthracene carboxylic acid or derivatives
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- 2-naphthol
- 1-naphthol
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | | Type | Description | Splash Key | View |
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| EI-MS | Mass Spectrum (Electron Ionization) | Not Available | 2022-08-06 | View Spectrum | | Predicted GC-MS | Theasaponin F1, TMS_3_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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-0009000000-ce9f272420c24b0ac8e7 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0009000000-20da3fa8c8db5366b153 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-1039000000-7c2ff52f9fa584509dc9 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0009000000-85311e106242d40e918f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-3a6ec40a379c81b6528f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fk9-0039000000-3d4fdb4b9d89c481f122 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-e26426695916111c8048 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-0009000000-bab5dc3cf485ddf52ee4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-008j-0569000000-69ba0ad140a7dbba75eb | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-03696246d4fc35e34a08 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-f498f1704fd80e452808 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-0019000000-be35296649ac03faf206 | 2021-10-21 | View Spectrum |
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| NMR | |
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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 | C12367 |
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| Pubchem Compound ID | 25202775 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 32205 |
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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 | Not Available |
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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 | C00032337 |
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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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