Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:49:06 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034043 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tricetanidin |
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Description | Tricetanidin belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Thus, tricetanidin is considered to be a flavonoid. Tricetanidin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make tricetanidin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricetanidin. |
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Structure | OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1 |
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Synonyms | Value | Source |
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5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium(1+), 9ci | HMDB | Tricetinidin | HMDB | Tricetinidin chloride | HMDB |
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Chemical Formula | C15H11O6 |
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Average Molecular Weight | 287.2442 |
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Monoisotopic Molecular Weight | 287.055563084 |
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IUPAC Name | 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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Traditional Name | tricetinidin |
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CAS Registry Number | 65618-21-5 |
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SMILES | OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1 |
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InChI Key | CMPNIWQMRYYTMK-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Hydroxyflavonoids |
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Direct Parent | 7-hydroxyflavonoids |
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Alternative Parents | |
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Substituents | - 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- 1-benzopyran
- Benzopyran
- Pyrogallol derivative
- Benzenetriol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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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 | 62.97 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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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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Tricetanidin,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1 | 3248.2 | Semi standard non polar | 33892256 | Tricetanidin,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=CC=C12 | 3221.9 | Semi standard non polar | 33892256 | Tricetanidin,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O | 3188.3 | Semi standard non polar | 33892256 | Tricetanidin,1TMS,isomer #4 | C[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)C=C1O | 3143.6 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1 | 3126.4 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 3097.2 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1 | 3130.9 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #4 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O | 3102.4 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #5 | C[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)C=C1O | 3114.4 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #6 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O | 3132.0 | Semi standard non polar | 33892256 | Tricetanidin,2TMS,isomer #7 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C | 3085.1 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 2950.5 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #2 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1 | 3068.4 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 2996.6 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #4 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 2980.9 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O | 3003.8 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #6 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C | 2978.3 | Semi standard non polar | 33892256 | Tricetanidin,3TMS,isomer #7 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 3045.5 | Semi standard non polar | 33892256 | Tricetanidin,4TMS,isomer #1 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 3029.8 | Semi standard non polar | 33892256 | Tricetanidin,4TMS,isomer #2 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 3026.4 | Semi standard non polar | 33892256 | Tricetanidin,4TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 2971.3 | Semi standard non polar | 33892256 | Tricetanidin,4TMS,isomer #4 | C[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2964.1 | Semi standard non polar | 33892256 | Tricetanidin,5TMS,isomer #1 | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1 | 3049.8 | Semi standard non polar | 33892256 | Tricetanidin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1 | 3550.0 | Semi standard non polar | 33892256 | Tricetanidin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC(O)=C(O)C(O)=C3)=CC=C12 | 3536.5 | Semi standard non polar | 33892256 | Tricetanidin,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O | 3526.9 | Semi standard non polar | 33892256 | Tricetanidin,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)C=C1O | 3499.4 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O)=C3)=[O+]C2=C1 | 3760.6 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 3775.9 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1 | 3742.2 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O | 3782.8 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)C=C1O | 3752.5 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 3794.0 | Semi standard non polar | 33892256 | Tricetanidin,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 3742.0 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 3830.9 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1 | 3897.1 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 3872.4 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 3851.3 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 3880.5 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 3853.3 | Semi standard non polar | 33892256 | Tricetanidin,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3857.4 | Semi standard non polar | 33892256 | Tricetanidin,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 4010.1 | Semi standard non polar | 33892256 | Tricetanidin,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 3989.7 | Semi standard non polar | 33892256 | Tricetanidin,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 4009.3 | Semi standard non polar | 33892256 | Tricetanidin,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=C3C(O[Si](C)(C)C(C)(C)C)=CC(O)=CC3=[O+]2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 4011.3 | Semi standard non polar | 33892256 | Tricetanidin,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CC(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1 | 4135.1 | Semi standard non polar | 33892256 |
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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 - Tricetanidin GC-MS (Non-derivatized) - 70eV, Positive | splash10-05n0-0690000000-f3ad6bda47bb8567d643 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tricetanidin GC-MS (5 TMS) - 70eV, Positive | splash10-05ai-3011195000-51fcc65ca55beb4776fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tricetanidin 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 - Tricetanidin 10V, Positive-QTOF | splash10-000i-0090000000-2828ce6d57a30f37ae48 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Positive-QTOF | splash10-000i-0090000000-af7716dcbc2f35dbcace | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Positive-QTOF | splash10-00tr-0590000000-7a62d2df8f85ddfc2bec | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 10V, Negative-QTOF | splash10-000i-0090000000-acf2030f20759837048a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Negative-QTOF | splash10-000i-0090000000-9bd532c7a371a01325c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Negative-QTOF | splash10-0a4l-5190000000-49c2fa13e54a456de9fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 10V, Positive-QTOF | splash10-000i-0090000000-d06e4a8548a2a82e8dc0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 20V, Positive-QTOF | splash10-000i-0090000000-8bc5dd6fb897c491cb64 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tricetanidin 40V, Positive-QTOF | splash10-00kr-0790000000-ee4ecec9faa0c6686bd7 | 2021-09-23 | Wishart Lab | View Spectrum |
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