| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:22:10 UTC |
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| Update date | 2015-07-21 06:57:26 UTC |
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| Primary ID | FDB022944 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4a-Hydroxytetrahydrobiopterin |
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| Description | Tetrahydrobiopterin (BH4) is essential to catalyze the conversion of phenylalanine to tyrosine by phenylalanine hydroxylase. During this physiological reaction, the oxidation of BH4 creates 4a-hydroxytetrahydropterin intermediates and hydrogen peroxide is formed. The hydrogen peroxide and the hydroxytetrahydropterin can both derive from alternate routes of breakdown of a common precursor, the corresponding 4a-hydroperoxytetrahydropterin. (PMID 8323303) [HMDB] |
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| CAS Number | 70110-58-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H14N4O3 |
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| IUPAC name | (2S)-1-[(6S)-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol |
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| InChI Identifier | InChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1 |
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| InChI Key | XHZMOKNFPZDZBZ-CNGBTNQNSA-N |
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| Isomeric SMILES | C[C@H](O)C(O)[C@@H]1CNC2=C(N1)C(=O)N=CN2 |
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| Average Molecular Weight | 226.2325 |
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| Monoisotopic Molecular Weight | 226.106590334 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pteridines and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Pteridines and derivatives |
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| Alternative Parents | |
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| Substituents | - Pteridine
- Pyrimidone
- Secondary aliphatic/aromatic amine
- Pyrimidine
- 1,3-aminoalcohol
- Heteroaromatic compound
- Vinylogous amide
- 1,2-aminoalcohol
- 1,2-diol
- Secondary alcohol
- Secondary amine
- Azacycle
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Hydrocarbon derivative
- 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 | 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 | 4a-Hydroxytetrahydrobiopterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-4900000000-f3e5b3304ffe899f9d67 | Spectrum | | Predicted GC-MS | 4a-Hydroxytetrahydrobiopterin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4392000000-1f614c11ed4d65424d44 | 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 | splash10-056r-0190000000-e2b72214da6014ff2836 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zi0-0950000000-3f1b3f8d141c4b69f3bc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-2900000000-bb57df49863ca49a6228 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0390000000-83b723a3557258440824 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-0930000000-f053279fdd676141402e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-9500000000-4cd2209cb306991f7ad7 | 2017-09-01 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 114908 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C15522 |
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| Pubchem Compound ID | 129803 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 15642 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB02281 |
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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 | |
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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 | |
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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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