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 00:30:43 UTC |
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Update Date | 2022-03-07 02:56:05 UTC |
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HMDB ID | HMDB0039144 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol |
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Description | [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol has been detected, but not quantified in, fruits. This could make [4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol. |
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Structure | OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H |
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Synonyms | Value | Source |
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[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavan | HMDB | [4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol, 8ci | HMDB |
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Chemical Formula | C45H38O16 |
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Average Molecular Weight | 834.7736 |
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Monoisotopic Molecular Weight | 834.215985168 |
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IUPAC Name | 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol |
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Traditional Name | 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol |
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CAS Registry Number | 25713-96-6 |
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SMILES | OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H |
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InChI Key | PXMVHFKJSCHILV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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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 | Biflavonoids and polyflavonoids |
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Direct Parent | Biflavonoids and polyflavonoids |
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Alternative Parents | |
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Substituents | - C-type proanthocyanidin
- B-type proanthocyanidin
- Bi- and polyflavonoid skeleton
- Leucoanthocyanidin-skeleton
- Flavan-3-ol
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Flavan
- Chromane
- 1-benzopyran
- Benzopyran
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- 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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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 | 0.28 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol | OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 | 9991.1 | Standard polar | 33892256 | [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol | OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 | 4990.5 | Standard non polar | 33892256 | [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol | OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 | 8663.6 | Semi standard non polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOF | splash10-00kr-0010016090-3ffe7db32b8cd72a4e94 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOF | splash10-004i-0101059420-5cb77cd022472443b4df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOF | splash10-00c0-0201094110-00dd1485358364b4d186 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOF | splash10-001i-0110011190-be866cb53decf541f2cc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOF | splash10-00dr-0591150530-7fdbc8582093afbde431 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOF | splash10-00fr-1972000000-3766f63a61c4d2f8c560 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOF | splash10-000i-0000010090-e608ea0c444f6cc01c10 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOF | splash10-000j-0210034790-f4e0da4de6548fc9e682 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOF | splash10-0pvj-1901005340-9b32ca463f73a45aa386 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOF | splash10-001i-0000000090-c03734789da504307c04 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOF | splash10-001i-0000011390-9512d0ac5c8ac69a59b1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOF | splash10-014j-0320059350-6db685e727e98012a14f | 2021-09-25 | Wishart Lab | View Spectrum |
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