| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:00 UTC |
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| Update date | 2018-05-28 23:27:13 UTC |
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| Primary ID | FDB010176 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Riboflavin 5'-phosphate, sodium |
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| Description | sodium 7,8-dimethyl-2-oxo-10-[(2R,3R,4S)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,10H-benzo[g]pteridin-4-olate 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. Based on a literature review very few articles have been published on sodium 7,8-dimethyl-2-oxo-10-[(2R,3R,4S)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,10H-benzo[g]pteridin-4-olate. |
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| CAS Number | 130-40-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C17H20N4NaO9P |
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| IUPAC name | sodium 10-[(2R,3R,4S)-5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione |
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| InChI Identifier | InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m1./s1 |
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| InChI Key | OHSHFZJLPYLRIP-LQDWTQKMSA-M |
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| Isomeric SMILES | [Na+].CC1=C(C)C=C2N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(O)([O-])=O)C3=NC(=O)NC(=O)C3=NC2=C1 |
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| Average Molecular Weight | 478.3256 |
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| Monoisotopic Molecular Weight | 478.086559445 |
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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
- Flavin
- Isoalloxazine
- Diazanaphthalene
- Quinoxaline
- Pteridine
- Pyrimidone
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Pyrazine
- Pyrimidine
- Benzenoid
- Alkyl phosphate
- Vinylogous amide
- Heteroaromatic compound
- Secondary alcohol
- Lactam
- Azacycle
- Polyol
- Organic alkali metal salt
- Organoheterocyclic compound
- Organic nitrogen compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic sodium salt
- Organic oxygen compound
- Organic salt
- Organic zwitterion
- 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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| 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 | splash10-002r-2256900000-dec654dc4969882025e6 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2392100000-16dc4bbb0df89164a48b | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06vi-0190000000-48d9d5641f1bf642bcdb | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03mu-9645800000-5bebc6e09f72ae3a5844 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-9000000000-d0f90009e0b606970cd7 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-4716354945703c258aa3 | 2019-02-23 | 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 | 656596 |
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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 | 3304 |
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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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