Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:06 UTC |
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Update date | 2020-02-24 19:10:23 UTC |
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Primary ID | FDB001754 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Delphinidin 3-(3''-p-coumaroylglucoside) |
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Description | Delphinidin 3-(3''-p-coumaroylglucoside) belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Delphinidin 3-(3''-p-coumaroylglucoside) has been detected, but not quantified in, mung beans (Vigna radiata). This could make delphinidin 3-(3''-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Delphinidin 3-(3''-p-coumaroylglucoside). |
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CAS Number | 717816-13-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H27O14 |
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IUPAC name | 3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1 |
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InChI Key | NZVJDUGETACNKD-XMIMKILASA-O |
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Isomeric SMILES | OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O |
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Average Molecular Weight | 611.527 |
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Monoisotopic Molecular Weight | 611.140080572 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a 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 | Anthocyanidin-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Anthocyanidin
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- Styrene
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organic cation
- 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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Disposition | Route of exposure: Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-9233330000-c8a9e0e7bfa285cc84ac | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-9230203000-a124817cc3d774369619 | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Delphinidin 3-(3''-p-coumaroylglucoside), TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000009000-929b7df4476bd9dc6c9a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-1000009000-f03e5b642cec91a864cf | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w2d-6913004000-52fa08e2de5250d2a41b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000009000-92fa5916e823ff5e694a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2000009000-4cf530bc2cede171c5b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9410000000-64dea62d60c6e51483be | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-0112097000-4a492d4692ea3ad0acb8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfs-0519230000-ba8f291186627c24ab0b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-3920020000-927f8c841e73726c160f | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB30099 |
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CRC / DFC (Dictionary of Food Compounds) ID | OJK30-N:KWN41-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00020411 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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