Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:37:52 UTC |
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Update date | 2015-07-21 06:59:22 UTC |
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Primary ID | FDB028318 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 6-Hydroxy flavin adenine dinucleotide |
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Description | 6-Hydroxy flavin adenine dinucleotide, also known as 6-HO-fad, belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. 6-Hydroxy flavin adenine dinucleotide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 6-hydroxy flavin adenine dinucleotide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Hydroxy flavin adenine dinucleotide. |
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CAS Number | 52301-43-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C27H33N9O16P2 |
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IUPAC name | [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]oxy})phosphinic acid |
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InChI Identifier | InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1 |
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InChI Key | BJSUUWFQAMLNKU-OKXKTURISA-N |
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Isomeric SMILES | CC1=C(C)C(O)=C2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)C2=C1 |
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Average Molecular Weight | 801.5491 |
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Monoisotopic Molecular Weight | 801.152049077 |
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Classification |
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Description | Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Flavin nucleotides |
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Sub Class | Not Available |
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Direct Parent | Flavin nucleotides |
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Alternative Parents | |
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Substituents | - Flavin nucleotide
- (3'->5')-dinucleotide
- (3'->5')-dinucleotide or analogue
- Purine ribonucleoside diphosphate
- Purine ribonucleoside monophosphate
- Flavin
- Isoalloxazine
- Pentose-5-phosphate
- Pentose phosphate
- Glycosyl compound
- N-glycosyl compound
- Organic pyrophosphate
- 6-aminopurine
- Diazanaphthalene
- Pentose monosaccharide
- Pteridine
- Quinoxaline
- Monosaccharide phosphate
- Purine
- Imidazopyrimidine
- 1-hydroxy-4-unsubstituted benzenoid
- Monoalkyl phosphate
- Aminopyrimidine
- Pyrimidone
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Benzenoid
- Alkyl phosphate
- Phosphoric acid ester
- Pyrimidine
- Pyrazine
- Tetrahydrofuran
- Azole
- Vinylogous amide
- Heteroaromatic compound
- Imidazole
- Secondary alcohol
- Lactam
- Polyol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Primary amine
- Alcohol
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: |
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Role | Industrial application: |
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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 | 6-Hydroxy flavin adenine dinucleotide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Hydroxy flavin adenine dinucleotide, TMS_1_10, 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 | splash10-000i-0932100210-53f37315ec40b23e0ac8 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0931000000-3538e3388fe23d11f6db | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0970000000-25dd99cf0c0180b56d92 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-9382310800-7a79689d89b7001f3285 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053u-6940100000-f40e5ef5d200d04f3e27 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-3910000000-907e26305901d23d35ae | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000190-d34a31c9e5de23375bef | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uki-0874962580-368434e28e2c047cb143 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0942300000-9d8dd5a3c36f7951d91d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000000090-760be2b6f7b4852f4f18 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fba-8203110960-65798116bee8b1c6d018 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-9423310000-dff8b36d5ccd2e73af04 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 16743795 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 189136 |
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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 | HMDB11612 |
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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 | 6FA |
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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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