| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:59 UTC |
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| Update date | 2020-09-17 15:38:56 UTC |
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| Primary ID | FDB001494 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Putrescine |
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| Description | Putrescine, also known as 1,4-butanediamine or 1,4-diaminobutane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Putrescine is a very strong basic compound (based on its pKa). Putrescine exists in all living species, ranging from bacteria to humans. S-adenosylmethioninamine and putrescine can be converted into 5'-methylthioadenosine and spermidine through the action of the enzyme spermidine synthase. In humans, putrescine is involved in the metabolic disorder called hypermethioninemia. Outside of the human body, Putrescine is found, on average, in the highest concentration within a few different foods, such as grape wines, wheats, and barley and in a lower concentration in dills, turnips, and carrots. Putrescine has also been detected, but not quantified in, several different foods, such as chestnuts, cardamoms, tinda, apples, and asian pears. This could make putrescine a potential biomarker for the consumption of these foods. Putrescine is a potentially toxic compound. |
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| CAS Number | 110-60-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,4-Butanediamine | ChEBI | | 1,4-Butylenediamine | ChEBI | | 1,4-DIAMINOBUTANE | ChEBI | | 1,4-Tetramethylenediamine | ChEBI | | Butane-1,4-diamine | ChEBI | | Butylenediamine | ChEBI | | H2N(CH2)4nh2 | ChEBI | | Putrescin | ChEBI | | Putrescina | ChEBI | | Putreszin | ChEBI | | Tetramethylendiamin | ChEBI | | Tetramethylenediamine | ChEBI | | 1,4-Butanediammonium | HMDB | | Tetramethyldiamine | HMDB | | 1,4 Diaminobutane | HMDB | | 1,4 Butanediamine | HMDB | | 1, 4-Butylenediamine | biospider | | 1,4-Diaminobutane | manual | | Butanediamine | manual | | Diaminobutane | biospider | | H2N(CH2)4NH2 | ChEBI |
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| Predicted Properties | |
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| Chemical Formula | C4H12N2 |
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| IUPAC name | butane-1,4-diamine |
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| InChI Identifier | InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 |
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| InChI Key | KIDHWZJUCRJVML-UHFFFAOYSA-N |
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| Isomeric SMILES | NCCCCN |
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| Average Molecular Weight | 88.1515 |
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| Monoisotopic Molecular Weight | 88.100048394 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Amines |
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| Direct Parent | Monoalkylamines |
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| Alternative Parents | |
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| Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Physiological effect | Health effect: |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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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 | 27.5 oC | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | -0.70 | SANGSTER (1994) |
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| Experimental pKa | 10.8 | |
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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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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-001i-9000000000-2b410aa72c9bb951a79d | Spectrum | | GC-MS | Putrescine, 4 TMS, GC-MS Spectrum | splash10-00di-1910000000-5694141cafbe39951441 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-eeb4354250406805ebe6 | Spectrum | | GC-MS | Putrescine, 4 TMS, GC-MS Spectrum | splash10-00di-8910000000-af71049ab8358b0042ff | Spectrum | | GC-MS | Putrescine, 2 TMS, GC-MS Spectrum | splash10-00di-8900000000-0ba23327cabd9b2815f5 | Spectrum | | GC-MS | Putrescine, 3 TMS, GC-MS Spectrum | splash10-00di-2900000000-234e1b62f4e830226779 | Spectrum | | GC-MS | Putrescine, 4 TMS, GC-MS Spectrum | splash10-00di-1900000000-e29f1004e27fcb9cfe7b | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-224d3a5d3fbe7e1c6bd4 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-001i-9000000000-5759f91b24f2e27cc466 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-226a78b715ff64ec7067 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1910000000-5694141cafbe39951441 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-eeb4354250406805ebe6 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-8910000000-af71049ab8358b0042ff | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-8900000000-0ba23327cabd9b2815f5 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-2900000000-234e1b62f4e830226779 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-e29f1004e27fcb9cfe7b | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-8900000000-0ba23327cabd9b2815f5 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-2900000000-234e1b62f4e830226779 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-e29f1004e27fcb9cfe7b | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-6861f65288867dab7690 | Spectrum | | GC-MS | Putrescine, non-derivatized, GC-MS Spectrum | splash10-00di-2900000000-7923303f8f970b8d2dd6 | Spectrum | | Predicted GC-MS | Putrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-4d1729dd236ab6f44cd9 | Spectrum | | Predicted GC-MS | Putrescine, 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, Positive (Annotated) | splash10-00di-9000000000-f718a117761c1c7ea80d | Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-9000000000-47752c8c65e2d83e78fb | Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00du-9000000000-3603b20551e892ad6c5e | Spectrum | | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive | splash10-001i-9000000000-224d3a5d3fbe7e1c6bd4 | Spectrum | | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-001i-9000000000-5759f91b24f2e27cc466 | Spectrum | | MS/MS | LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive | splash10-00di-9000000000-226a78b715ff64ec7067 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-00dr-9000000000-0b342438cba3ac71bccb | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-00di-9000000000-8add450cd915232f7353 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-00di-9000000000-7a496471bdf7e391fdc8 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-00di-9000000000-84da87b521647b4f42ab | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-001l-9000000000-3ca1e2cd5a7e125ac52e | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-000i-9000000000-830221d5ea74a91c32e1 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00dr-9000000000-0b342438cba3ac71bccb | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9000000000-8add450cd915232f7353 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9000000000-7a496471bdf7e391fdc8 | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9000000000-84da87b521647b4f42ab | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-001l-9000000000-3ca1e2cd5a7e125ac52e | Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-000i-9000000000-830221d5ea74a91c32e1 | Spectrum | | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9000000000-81dccfb50af8f3631f9b | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-9000000000-896934367d7bc245c8b3 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05g0-9000000000-96d51f0aa46b0ab332d0 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-de02b50a4b8a279875e4 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-73c448854a91ad5a9644 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-c600a93b8d737a254884 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-059f-9000000000-ce7ae61a17ef7cb9b2c2 | Spectrum |
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| NMR | |
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| External Links |
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| ChemSpider ID | 13837702 |
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| ChEMBL ID | CHEMBL46257 |
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| KEGG Compound ID | C02896 |
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| Pubchem Compound ID | 1045 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17148 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB01917 |
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| HMDB ID | HMDB01414 |
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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 | PUTRESCINE |
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| BIGG ID | 33980 |
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| KNApSAcK ID | C00001428 |
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| HET ID | PUT |
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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 | Putrescine |
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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 | | Descriptor | ID | Definition | Reference |
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| antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | CHEBI |
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| Enzymes | | Name | Gene Name | UniProt ID |
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| Glycine amidinotransferase, mitochondrial | GATM | P50440 | | Histidine decarboxylase | HDC | P19113 | | Spermidine synthase | SRM | P19623 | | Diamine acetyltransferase 2 | SAT2 | Q96F10 | | Diamine acetyltransferase 1 | SAT1 | P21673 | | Spermine synthase | SMS | P52788 | | S-methyl-5'-thioadenosine phosphorylase | MTAP | Q13126 | | Ornithine decarboxylase | ODC1 | P11926 | | Ornithine decarboxylase antizyme 1 | OAZ1 | P54368 |
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| Pathways | | Name | SMPDB Link | KEGG Link |
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| Methionine Metabolism | SMP00033 | map00270 | | Spermidine and Spermine Biosynthesis | SMP00445 | 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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