| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-08-26 17:01:21 UTC |
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| Update date | 2019-11-26 03:24:12 UTC |
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| Primary ID | FDB093519 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | p-coumaroyl pentose |
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| Description | rhamnetin 3-rhamninoside belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. rhamnetin 3-rhamninoside has been detected, but not quantified in, several different foods, such as ryes (Secale cereale), sorghums (Sorghum bicolor), common buckwheats (Fagopyrum esculentum), wild rice (Zizania), and bulgur. This could make rhamnetin 3-rhamninoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on rhamnetin 3-rhamninoside. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C44H80O2 |
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| IUPAC name | (1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione |
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| InChI Identifier | InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1 |
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| InChI Key | JUQORKCNTTYBQT-JWMHQVRSSA-N |
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| Isomeric SMILES | [H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC |
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| Average Molecular Weight | 641.122 |
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| Monoisotopic Molecular Weight | 640.615831816 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Hydroxycinnamic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxycinnamic acid or derivatives
- Fatty alcohol
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Benzenoid
- Monosaccharide
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Alpha-diketone
- Acyloin
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-0002-0890000000-e43e137431a2624241ee | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-2920000000-85983787b71b5b3fa854 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0690-6900000000-c80bb5018153a37ac3e8 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0170-1960000000-e77a8091b955082aedd0 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-7910000000-137bbd2c7df7519fc439 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2900000000-d17d05478c434ae0eed7 | 2021-10-21 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | Not Available |
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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 | |
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