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 17:52:37 UTC |
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Update Date | 2022-03-07 02:53:30 UTC |
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HMDB ID | HMDB0032910 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] |
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Description | Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make isoorientin 2''-[p-coumaroyl-(->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]. |
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Structure | OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+ |
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Synonyms | Value | Source |
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[6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C36H36O18 |
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Average Molecular Weight | 756.6602 |
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Monoisotopic Molecular Weight | 756.190164348 |
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IUPAC Name | [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | 220948-74-3 |
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SMILES | OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O |
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InChI Identifier | InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+ |
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InChI Key | MWRFISCXYNYBKS-FPYGCLRLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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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 | Flavonoid glycosides |
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Direct Parent | Flavonoid C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid c-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Coumaric acid ester
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- Disaccharide
- C-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Oxane
- Pyran
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | 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 IndicesUnderivatized | Show more...
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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 - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_11) - 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 - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Positive-QTOF | splash10-0002-0400920600-31fb19cd91ed192642e8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Positive-QTOF | splash10-000t-0300900000-4f1dbda82167a5fec5f3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Positive-QTOF | splash10-01ot-0539500000-3eb6aed69e257869ee70 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Negative-QTOF | splash10-06r2-0911300400-ca5bea8e62277b1631fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Negative-QTOF | splash10-01ot-1902300100-ffc3d9efa6aa1d33f6e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Negative-QTOF | splash10-03dj-1903300000-621dfad435f18ccfda61 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Positive-QTOF | splash10-0a4i-0000000900-c624168e74de0eb8cc2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Positive-QTOF | splash10-0a4i-0000000900-c624168e74de0eb8cc2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Positive-QTOF | splash10-05g0-0300009600-4ed4eb2ff88b6aa7b2bf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Negative-QTOF | splash10-0a4i-0000000900-723cbc2743754b2c8216 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Negative-QTOF | splash10-0a4i-0000000900-39e9e180522dcd616eaf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Negative-QTOF | splash10-004i-0920025400-acc72e561b4468637ee5 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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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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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 | FDB010893 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 131751349 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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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