| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:16 UTC |
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| Update date | 2019-11-26 03:19:29 UTC |
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| Primary ID | FDB020807 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Capsicoside A1 |
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| Description | Capsicoside a1 is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside a1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside a1 can be found in a number of food items such as red bell pepper, yellow bell pepper, pepper (c. annuum), and orange bell pepper, which makes capsicoside a1 a potential biomarker for the consumption of these food products. |
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| CAS Number | 108068-99-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C33H54O9 |
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| IUPAC name | 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol |
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| InChI Identifier | InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 |
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| InChI Key | YTZASGUOZDZYSL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 |
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| Average Molecular Weight | 594.7765 |
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| Monoisotopic Molecular Weight | 594.376783326 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroidal glycosides |
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| Direct Parent | Steroidal saponins |
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| Alternative Parents | |
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| Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- 2-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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 | splash10-00o1-5001950000-3eede7e61f7c54075f9f | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-067l-5253900000-66773d2f8bd3355a6d8b | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9246200000-544fef3c6fde37e7064e | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00nf-5200690000-c6aade3a4985d5067025 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-2104920000-a7689f9abd4d4caae54e | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02u0-9105600000-0236415b680e7eed00b9 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-0000790000-763d1b6c86c03dd12119 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr2-0102940000-40055ff38eccd3e9ac43 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-022d-6565940000-c689c77ff18366272fc2 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-e08b9f4be37eff1836bd | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-5000690000-15ae7e050e4f1ff25f18 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000610000-b39bf7459c6b179ecfd8 | 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 | Not Available |
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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 | HDD65-D:NBN59-C |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | CAPSICOSIDE-A-1 |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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