| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:38:01 UTC |
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| Update date | 2019-11-26 03:21:50 UTC |
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| Primary ID | FDB030621 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 7,8-dihydropteroate |
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| Description | 7,8-dihydropteroic acid, also known as dihydropteroinsaeure or h2pte, belongs to pterins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 7,8-dihydropteroic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 7,8-dihydropteroic acid can be synthesized from pteroic acid. 7,8-dihydropteroic acid can also be synthesized into 2-hydroxy-7,8-dihydropteroic acid. 7,8-dihydropteroic acid can be found in a number of food items such as rice, towel gourd, cauliflower, and silver linden, which makes 7,8-dihydropteroic acid a potential biomarker for the consumption of these food products. 7,8-dihydropteroic acid exists in all living species, ranging from bacteria to humans. In humans, 7,8-dihydropteroic acid is involved in the pterine biosynthesis. |
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| CAS Number | 2134-76-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C14H14N6O3 |
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| IUPAC name | 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid |
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| InChI Identifier | InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21) |
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| InChI Key | WBFYVDCHGVNRBH-UHFFFAOYSA-N |
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| Isomeric SMILES | NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)CN2)C(=O)N1 |
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| Average Molecular Weight | 314.2994 |
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| Monoisotopic Molecular Weight | 314.112738344 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. |
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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 | Pterins and derivatives |
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| Alternative Parents | |
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| Substituents | - Pterin
- Aminobenzoic acid
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Aniline or substituted anilines
- Phenylalkylamine
- Hydroxypyrimidine
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Amino acid or derivatives
- Amino acid
- Ketimine
- Azacycle
- Secondary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Imine
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Route of exposure: 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 | 7,8-Dihydropteroic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fe0-0790000000-51d5d3b08e34c7becd27 | Spectrum | | Predicted GC-MS | 7,8-Dihydropteroic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0v4l-2409000000-f79f449589d2247daeca | Spectrum | | Predicted GC-MS | 7,8-Dihydropteroic acid, non-derivatized, 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 | splash10-016s-0595000000-4ed77e34023ff886c2a5 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0940000000-de25deb5daf6b50a16a3 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ti-0900000000-958eaaf4ee915da489c4 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0169000000-2f49a3d279aabb04affa | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02tl-2392000000-9a4efdf541287a8562e5 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9420000000-e5fb759142be19739bd5 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0019000000-0ca8b4ed5ec637c71d37 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9231000000-4adcc7bed47beb3f3fb9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9460000000-8c4fef4ee51806b3dc9e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0209000000-907bcfac745eb62d4d42 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-0958000000-1babfb4ccb2f4798f7d1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06vr-0920000000-ccfcce4cf4171ef887fa | 2021-09-23 | 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 | 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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