Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:10:47 UTC |
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Update date | 2015-07-21 06:57:05 UTC |
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Primary ID | FDB022243 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Sapropterin |
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Description | Sapropterin belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Sapropterin is a strong basic compound (based on its pKa). |
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CAS Number | 62989-33-7 |
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Structure | |
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Synonyms | Synonym | Source |
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L-Erythro-tetrahydrobiopterin | ChEBI | (6R)-5,6,7,8-tetrahydro-L-Biopterin | HMDB | (6R)-5,6,7,8-Tetrahydrobiopterin | HMDB | (6R)-L-erythro-5,6,7,8-Tetrahydrobiopterin | HMDB | (6R)-L-erythro-Tetrahydrobiopterin | HMDB | (6R)-Tetrahydrobiopterin | HMDB | 6b-5,6,7,8-tetrahydro-L-Biopterin | HMDB | 6R-BH4 | HMDB | 6R-tetrahydro-L-Biopterin | HMDB | R-THBP | HMDB | [6R-[6R*(1R*,2S*)]]-2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone | HMDB | 5,6,7,8-erythro-Tetrahydrobiopterin | MeSH, HMDB | 5,6,7,8-tetrahydro-L-Erythrobiopterin | MeSH, HMDB | 5,6,7,8-Tetrahydrobiopterin | MeSH, HMDB | 5,6,7,8-Tetrahydrobiopterin, (S-(r*,s*))-isomer | MeSH, HMDB | 5,6,7,8-Tetrahydrodictyopterin | MeSH, HMDB | 6R-L-erythro-5,6,7,8-Tetrahydrobiopterin | MeSH, HMDB | BPH4 | MeSH, HMDB | D-threo-Tetrahydrobiopterin | MeSH, HMDB | THBP | MeSH, HMDB | Kuvan | MeSH, HMDB | Phenylalanine hydroxylase cofactor | MeSH, HMDB | Sapropterin dihydrochloride | MeSH, HMDB | tetrahydro-6-Biopterin | MeSH, HMDB | 2',4',5'-Trihydroxybutyrophenone | MeSH, HMDB | 2,4,5-Trihydroxybutyrophenone | MeSH, HMDB | Tetrahydrobiopterin | MeSH, HMDB | Trihydroxybutyrophenone | MeSH, HMDB | 1-Butanone, 1-(2,4,5-trihydroxyphenyl) | MeSH, HMDB | (6R)-5,6,7,8-Tetrahydro-L-biopterin | hmdb | [6R-[6R*(1R*,2S*)]]-2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-Pteridinone | hmdb | 6b-5,6,7,8-Tetrahydro-L-biopterin | hmdb | 6R-Tetrahydro-L-biopterin | hmdb | L-erythro-5,6,7,8-Tetrahydrobiopterin | ChEBI | L-erythro-Tetrahydrobiopterin | ChEBI | Sapropterin | hmdb |
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Predicted Properties | |
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Chemical Formula | C9H15N5O3 |
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IUPAC name | 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one |
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InChI Identifier | InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6-/m0/s1 |
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InChI Key | FNKQXYHWGSIFBK-BYAPIUGTSA-N |
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Isomeric SMILES | C[C@H](O)[C@H](O)C1CNC2=C(N1)C(=O)N=C(N)N2 |
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Average Molecular Weight | 241.2471 |
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Monoisotopic Molecular Weight | 241.117489371 |
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Classification |
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Description | Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. |
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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 | Pterins and derivatives |
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Direct Parent | Biopterins and derivatives |
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Alternative Parents | |
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Substituents | - Biopterin
- Aminopyrimidine
- Pyrimidone
- Secondary aliphatic/aromatic amine
- Pyrimidine
- 1,3-aminoalcohol
- Vinylogous amide
- Heteroaromatic compound
- Secondary alcohol
- 1,2-diol
- 1,2-aminoalcohol
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alcohol
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | Sapropterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-5900000000-804847492ab49a9a85fc | Spectrum | Predicted GC-MS | Sapropterin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-3019000000-70dd873f93868fd0cb17 | 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 | splash10-006x-0090000000-241111b39335d9a7d02d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bl-0980000000-a6b56555596f17eb9943 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01dj-1900000000-337483f746fd21c54572 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0290000000-5db8572d378da978b669 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-0930000000-4e48e429709976699df9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9600000000-8474626666ad84477dd8 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7991951 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00272 |
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Pubchem Compound ID | 9816201 |
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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 | HMDB00787 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Tyrosine 3-monooxygenase | TH | P07101 | Phenylalanine-4-hydroxylase | PAH | P00439 | Tryptophan 5-hydroxylase 1 | TPH1 | P17752 | Tryptophan 5-hydroxylase 2 | TPH2 | Q8IWU9 | Sepiapterin reductase | SPR | P35270 |
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Pathways | |
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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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