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 17:43:03 UTC |
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Update Date | 2022-03-07 02:52:58 UTC |
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HMDB ID | HMDB0031426 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] |
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Description | Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]. |
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Structure | COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1 |
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Synonyms | Value | Source |
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(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C43H48O24 |
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Average Molecular Weight | 948.8268 |
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Monoisotopic Molecular Weight | 948.253552464 |
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IUPAC Name | (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1 |
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InChI Key | CRMQLXUPYMVANT-FXDLSBRASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
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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-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Flavonoid-3-o-glycoside
- 6-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Coumaric acid ester
- Cinnamic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- Chromone
- O-glycosyl compound
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Styrene
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Pyran
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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 | Not Available |
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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 IndicesNot Available | Show more...
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Spectra |
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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 - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF | splash10-0002-0509003346-1edc4ae2476308fc0f46 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF | splash10-0002-0209012100-808b1048a0960d13ca24 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF | splash10-0002-1309101000-7818e047a26a26d21f03 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF | splash10-0002-0916001425-d88fcc318cf5591afec2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF | splash10-0292-0904001101-fdbabdd40f86e1a49f1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF | splash10-01ot-0902000000-bf5b553cf8d8ccd5630f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF | splash10-0002-0000000009-e46be342b8c4cc521348 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF | splash10-0002-0005000009-659dc33d5337e8ad6938 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF | splash10-0007-0009000000-483177e0dca965ea5135 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF | splash10-0002-0009000002-4d541596af9bffe4ad39 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF | splash10-0002-0009000009-420ea1e13f7f0f90bb15 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF | splash10-0002-0009000000-130d9651cdd5656bd65d | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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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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 | FDB003504 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013369 |
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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 | 131751171 |
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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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