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 02:06:34 UTC |
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Update Date | 2022-03-07 02:56:38 UTC |
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HMDB ID | HMDB0040548 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Degalloyltheaflavonin |
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Description | Degalloyltheaflavonin belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Degalloyltheaflavonin 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 degalloyltheaflavonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Degalloyltheaflavonin. |
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Structure | OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 |
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Synonyms | Not Available |
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Chemical Formula | C36H32O20 |
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Average Molecular Weight | 784.6273 |
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Monoisotopic Molecular Weight | 784.148693464 |
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IUPAC Name | 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | 143833-95-8 |
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SMILES | OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 |
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InChI Key | KJHVUKFVUVEKRC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Complex tannins |
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Direct Parent | Complex tannins |
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Alternative Parents | |
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Substituents | - Complex tannin
- Flavonoid o-glycoside
- Epigallocatechin
- Flavonoid-3-o-glycoside
- Catechin
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavone
- Flavan-3-ol
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan
- Biphenol
- Hexose monosaccharide
- Biphenyl
- O-glycosyl compound
- Chromone
- Glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Phenol
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Monosaccharide
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Degalloyltheaflavonin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TMS_1_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Degalloyltheaflavonin GC-MS (TBDMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | 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 - Degalloyltheaflavonin 10V, Positive-QTOF | splash10-00y0-0600008900-ff5c06a609b3009fe65d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Positive-QTOF | splash10-059i-0900216200-14eb7b34aa15759ef724 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Positive-QTOF | splash10-06di-0900644300-6393d3db9df59a7930ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Negative-QTOF | splash10-0089-0300005900-74fdb6511e03bd8064a4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Negative-QTOF | splash10-0l6r-1503209500-243c3629bb44511001db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Negative-QTOF | splash10-00b9-3902013000-67e430233a355c69a36b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Positive-QTOF | splash10-00di-0000009300-e6c77ede23e7d264d87c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Positive-QTOF | splash10-05fr-0300009100-71b5580d5020d0ed5f93 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Positive-QTOF | splash10-05g4-9300205300-8fd8a30698c421407de9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 10V, Negative-QTOF | splash10-001i-0000001900-6b332e99ca86d9ba46cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 20V, Negative-QTOF | splash10-05ai-1200008900-325f0dfe45489cc0d80f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Degalloyltheaflavonin 40V, Negative-QTOF | splash10-0f7c-0300797000-a7dfd4de486ffefee0cb | 2021-09-24 | Wishart Lab | View Spectrum |
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