Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:20:58 UTC |
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Update Date | 2022-03-07 02:56:21 UTC |
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HMDB ID | HMDB0039812 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyclocalopin C1 |
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Description | Cyclocalopin C1 belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Cyclocalopin C1 has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cyclocalopin C1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocalopin C1. |
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Structure | CC1COC(=O)C2OC(C)(O)C3(C=CC(=C)C(O)C3O)C12 InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4-5,8-12,16-17,19H,1,6H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O6 |
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Average Molecular Weight | 296.3157 |
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Monoisotopic Molecular Weight | 296.125988372 |
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IUPAC Name | 2',5,6-trihydroxy-2',4'-dimethyl-4-methylidene-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-2-en-7'-one |
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Traditional Name | 2',5,6-trihydroxy-2',4'-dimethyl-4-methylidene-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-2-en-7'-one |
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CAS Registry Number | Not Available |
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SMILES | CC1COC(=O)C2OC(C)(O)C3(C=CC(=C)C(O)C3O)C12 |
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InChI Identifier | InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4-5,8-12,16-17,19H,1,6H2,2-3H3 |
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InChI Key | JCKVAXRAVFAUJA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furopyrans |
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Sub Class | Not Available |
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Direct Parent | Furopyrans |
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Alternative Parents | |
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Substituents | - Furopyran
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Pyran
- Furan
- Tetrahydrofuran
- 1,2-diol
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cyclocalopin C1,1TMS,isomer #1 | C=C1C=CC2(C(O)C1O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C | 2406.5 | Semi standard non polar | 33892256 | Cyclocalopin C1,1TMS,isomer #2 | C=C1C=CC2(C(O)C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O | 2402.0 | Semi standard non polar | 33892256 | Cyclocalopin C1,1TMS,isomer #3 | C=C1C=CC2(C(O[Si](C)(C)C)C1O)C1C(C)COC(=O)C1OC2(C)O | 2360.4 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TMS,isomer #1 | C=C1C=CC2(C(O[Si](C)(C)C)C1O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C | 2433.0 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TMS,isomer #2 | C=C1C=CC2(C(O)C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C | 2472.3 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TMS,isomer #3 | C=C1C=CC2(C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O | 2395.5 | Semi standard non polar | 33892256 | Cyclocalopin C1,3TMS,isomer #1 | C=C1C=CC2(C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C | 2469.1 | Semi standard non polar | 33892256 | Cyclocalopin C1,1TBDMS,isomer #1 | C=C1C=CC2(C(O)C1O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C | 2663.3 | Semi standard non polar | 33892256 | Cyclocalopin C1,1TBDMS,isomer #2 | C=C1C=CC2(C(O)C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O | 2623.4 | Semi standard non polar | 33892256 | Cyclocalopin C1,1TBDMS,isomer #3 | C=C1C=CC2(C(O[Si](C)(C)C(C)(C)C)C1O)C1C(C)COC(=O)C1OC2(C)O | 2580.9 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TBDMS,isomer #1 | C=C1C=CC2(C(O[Si](C)(C)C(C)(C)C)C1O)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C | 2878.6 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TBDMS,isomer #2 | C=C1C=CC2(C(O)C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C | 2918.4 | Semi standard non polar | 33892256 | Cyclocalopin C1,2TBDMS,isomer #3 | C=C1C=CC2(C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O | 2850.4 | Semi standard non polar | 33892256 | Cyclocalopin C1,3TBDMS,isomer #1 | C=C1C=CC2(C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1C(C)COC(=O)C1OC2(C)O[Si](C)(C)C(C)(C)C | 3123.4 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocalopin C1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-01dl-2790000000-39a71aa080b1e366e08c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocalopin C1 GC-MS (3 TMS) - 70eV, Positive | splash10-0002-1222900000-062b2ec24bacc8a1a66e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocalopin C1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 10V, Positive-QTOF | splash10-0002-0190000000-27d1ea0627a1ed6fec92 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 20V, Positive-QTOF | splash10-01r2-1290000000-682ecd4a3d579e8a82cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 40V, Positive-QTOF | splash10-0i0r-9850000000-495a171207c33e795818 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 10V, Negative-QTOF | splash10-0f6t-0090000000-39a8c95b54d2575fb20c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 20V, Negative-QTOF | splash10-002k-0390000000-70192e1b3c7dffc407f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 40V, Negative-QTOF | splash10-06g0-3940000000-09e1f9c8f887f8c8ddac | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 10V, Negative-QTOF | splash10-0002-0090000000-72ff15256e9671bdb032 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 20V, Negative-QTOF | splash10-0002-0390000000-c0cd0b1fe41a6aa639eb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 40V, Negative-QTOF | splash10-05fu-3920000000-75434ec6af4753872044 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 10V, Positive-QTOF | splash10-0002-0090000000-5ea71c3d2a75d5c922ae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 20V, Positive-QTOF | splash10-0002-0190000000-74aa4d19da5ec8e3a30c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocalopin C1 40V, Positive-QTOF | splash10-014i-9420000000-e2b8c99546ce4a5521ff | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Extracellular
- Membrane
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019462 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35014881 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 85398159 |
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PDB ID | Not Available |
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ChEBI ID | 174820 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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