Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:18:50 UTC |
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Update date | 2015-10-09 22:31:18 UTC |
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Primary ID | FDB022737 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Famotidine |
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Description | Famotidine, also known as gastro or pepcid, belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Famotidine is a very strong basic compound (based on its pKa). Famotidine is a bitter tasting compound. |
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CAS Number | 76824-35-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide | ChEBI | 3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide | ChEBI | Famotidina | ChEBI | Famotidinum | ChEBI | N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide | ChEBI | Pepcid | ChEBI | Fluxid | Kegg | (1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulphamide | Generator | 3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulphonyl)propanimidamide | Generator | N-Sulphamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide | Generator | Gastridan | HMDB | Panalba | HMDB | Tamin | HMDB | Amfamox | HMDB | Antodine | HMDB | Apo-famotidine | HMDB | Apogastine | HMDB | Bestidine | HMDB | Blocacid | HMDB | Brolin | HMDB | Cepal | HMDB | Confobos | HMDB | Cronol | HMDB | Cuantin | HMDB | Famocid | HMDB | Famodar | HMDB | Famodil | HMDB | Famodin | HMDB | Famodine | HMDB | Famogard | HMDB | Famonit | HMDB | Famopsin | HMDB | Famos | HMDB | Famosan | HMDB | Famotal | HMDB | Famotep | HMDB | Famotin | HMDB | Famovane | HMDB | Famowal | HMDB | Gastridin | HMDB | Gastrion | HMDB | Gastro | HMDB | Gastrodomina | HMDB | Gastrofam | HMDB | Gastropen | HMDB | Gastrosidin | HMDB | Hacip | HMDB | Huberdina | HMDB | Ingastri | HMDB | Invigan | HMDB | Lecedil | HMDB | Logos | HMDB | Mensoma | HMDB | Midefam | HMDB | Mosul | HMDB | Motiax | HMDB | Muclox | HMDB | Mylanta ar | HMDB | Neocidine | HMDB | Nevofam | HMDB | Notidin | HMDB | Novo-famotidine | HMDB | Nulceran | HMDB | Nulcerin | HMDB | Pepcidin | HMDB | Pepcidin pepcidine | HMDB | Pepdine | HMDB | Pepdul | HMDB | Pepfamin | HMDB | Peptan | HMDB | Peptidin | HMDB | Purifam | HMDB | Quamatel | HMDB | Quamtel | HMDB | Renapepsa | HMDB | Restadin | HMDB | Rogasti | HMDB | Rubacina | HMDB | Tipodex | HMDB | Topcid | HMDB | Ulcatif | HMDB | Ulceprax | HMDB | Ulcofam | HMDB | Ulfagel | HMDB | Ulfam | HMDB | Ulfamid | HMDB | Ulfinol | HMDB | Ulgarine | HMDB | Vagostal | HMDB | Famotidine hydrochloride | HMDB | (1-amino-3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide | ChEBI | (1-amino-3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulphamide | Generator | Apo-Famotidine | hmdb | Famotidine | hmdb | Mylanta AR | hmdb | Novo-Famotidine | hmdb | Pepcidin Pepcidine | hmdb |
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Predicted Properties | |
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Chemical Formula | C8H15N7O2S3 |
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IUPAC name | 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide |
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InChI Identifier | InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) |
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InChI Key | XUFQPHANEAPEMJ-UHFFFAOYSA-N |
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Isomeric SMILES | NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 |
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Average Molecular Weight | 337.445 |
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Monoisotopic Molecular Weight | 337.044934829 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 2,4-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,4-disubstituted 1,3-thiazole
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Guanidine
- Amidine
- Azacycle
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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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 | Famotidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1900000000-2746e8b0a6fcc3a2f219 | Spectrum | Predicted GC-MS | Famotidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Famotidine, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated) | splash10-000i-0029000000-087ab7a1109f0568738d | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated) | splash10-0udi-0900000000-d8a9ef8fc58c0c705232 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated) | splash10-000i-0900000000-e245f325e8c6f31a5fd0 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-01q0-0940000000-116994867a4e2c649c00 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-002b-0900000000-1c9889f5fc33443c7b3b | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0005-0940000000-a2bd7381011d29592cea | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0a4i-0090000000-10306158f008021f19a5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-014i-0090000000-90a70a7303c968311864 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-001i-0090000000-ac0250ad61059e58f431 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0002-0090000000-235724a37e50732fdf94 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0a4r-0950000000-0c16a77af1ba782fa15a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0a4r-0950000000-02af106b93d1423b1342 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Positive | splash10-0a4i-1900000000-54d54e89cec0ca385069 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-0920000000-7f8e380e85832f355ad4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-004l-9000000000-62cbecb8fe68f9ce1076 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-1f38196cbed211237592 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-002f-9000000000-8c1e87a4e2789ad9cc38 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0930000000-8fbb1d51e60a5c65f8bf | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Positive | splash10-052r-1900000000-31dc5ebbab5c66547c35 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-3889000000-5f5680abbc4a8414dcfa | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pc-6950000000-cc539a86fd857e7bb3f9 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0h2u-6900000000-6e578775790a16dc06b9 | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-4967000000-ce757fe05404080d91bd | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9540000000-c35d863d5070ca4d0f4c | 2017-07-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-9100000000-a1ca1123193889d875ae | 2017-07-26 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 3208 |
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ChEMBL ID | CHEMBL902 |
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KEGG Compound ID | C00025 |
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Pubchem Compound ID | 3325 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 4975 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB00927 |
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HMDB ID | HMDB01919 |
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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 | Famotidine |
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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 aminotransferase | TAT | P17735 | Aspartate aminotransferase, cytoplasmic | GOT1 | P17174 | Aspartate aminotransferase, mitochondrial | GOT2 | P00505 | Aminoadipate-semialdehyde synthase | AASS | A4D0W4 | Branched-chain-amino-acid aminotransferase, cytosolic | BCAT1 | P54687 | Branched-chain-amino-acid aminotransferase, mitochondrial | BCAT2 | O15382 | Alanine--glyoxylate aminotransferase 2, mitochondrial | AGXT2 | Q9BYV1 | Ornithine aminotransferase, mitochondrial | OAT | P04181 | 4-aminobutyrate aminotransferase, mitochondrial | ABAT | P80404 | Alanine aminotransferase 1 | GPT | P24298 | Alanine aminotransferase 2 | GPT2 | Q8TD30 | Glutamate--cysteine ligase catalytic subunit | GCLC | P48506 | Bifunctional glutamate/proline--tRNA ligase | EPRS | P07814 | Phosphoserine aminotransferase | PSAT1 | Q9Y617 | Asparagine synthetase [glutamine-hydrolyzing] | ASNS | P08243 | Gamma-glutamyltranspeptidase 1 | GGT1 | P19440 | Gamma-glutamyltransferase 6 | GGT6 | Q6P531 | Gamma-glutamyltransferase 5 | GGT5 | P36269 | Glutamate decarboxylase 2 | GAD2 | Q05329 | Glutamate decarboxylase 1 | GAD1 | Q99259 | Arginine decarboxylase | ADC | Q96A70 | Delta-1-pyrroline-5-carboxylate synthase | ALDH18A1 | P54886 | Glutaminase liver isoform, mitochondrial | GLS2 | Q9UI32 | Glutaminase kidney isoform, mitochondrial | GLS | O94925 | Formimidoyltransferase-cyclodeaminase | FTCD | O95954 | CTP synthase 2 | CTPS2 | Q9NRF8 | Probable glutamate--tRNA ligase, mitochondrial | EARS2 | Q5JPH6 | Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 2 | GFPT2 | O94808 | Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | GFPT1 | Q06210 | N-acetylglutamate synthase, mitochondrial | NAGS | Q8N159 | Folylpolyglutamate synthase, mitochondrial | FPGS | Q05932 | 5-oxoprolinase | OPLAH | O14841 | Histamine H2 receptor | HRH2 | P25021 |
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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 | Flavor | Citations |
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bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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Files |
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MSDS | show |
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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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