Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:57 UTC |
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Update date | 2019-11-26 03:06:02 UTC |
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Primary ID | FDB012039 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Spermidine |
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Description | Spermidine, also known as SPD, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Spermidine is a very strong basic compound (based on its pKa). Spermidine exists in all living species, ranging from bacteria to humans. Spermidine is found, on average, in the highest concentration within milk (cow) and oats. Spermidine has also been detected, but not quantified in, several different foods, such as cottonseeds, orange bell peppers, mango, tea, and swedes. This could make spermidine a potential biomarker for the consumption of these foods. Spermidine is a potentially toxic compound. |
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CAS Number | 124-20-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C7H19N3 |
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IUPAC name | (4-aminobutyl)(3-aminopropyl)amine |
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InChI Identifier | InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 |
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InChI Key | ATHGHQPFGPMSJY-UHFFFAOYSA-N |
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Isomeric SMILES | NCCCCNCCCN |
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Average Molecular Weight | 145.2459 |
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Monoisotopic Molecular Weight | 145.157897623 |
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Classification |
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Description | Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
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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 | Dialkylamines |
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Alternative Parents | |
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Substituents | - Secondary aliphatic amine
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- 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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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 57.89%; H 13.18%; N 28.93% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp14 128-130° | DFC |
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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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GC-MS | Sperminidine, 5 TMS, GC-MS Spectrum | splash10-00di-5910000000-48794a2dc9d682aab28f | Spectrum | GC-MS | Sperminidine, 5 TMS, GC-MS Spectrum | splash10-066u-1910000000-9fe6c1c8e8f166270be1 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00rf-1900000000-c88ed717e55f237cf01c | Spectrum | GC-MS | Sperminidine, 5 TMS, GC-MS Spectrum | splash10-00di-6900000000-56396208515d9020bfeb | Spectrum | GC-MS | Sperminidine, 4 TMS, GC-MS Spectrum | splash10-0uki-5920000000-4aac8aba8d9635a96f1c | Spectrum | GC-MS | Sperminidine, 5 TMS, GC-MS Spectrum | splash10-00rf-1900000000-f4b7d8b055a8d5025036 | Spectrum | GC-MS | Sperminidine, 5 TMS, GC-MS Spectrum | splash10-00di-1900000000-1be27daaf9f6d9e03752 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-05tf-0910000000-280a5c2a493fedd0e524 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00di-5910000000-48794a2dc9d682aab28f | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-066u-1910000000-9fe6c1c8e8f166270be1 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00rf-1900000000-c88ed717e55f237cf01c | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00di-6900000000-56396208515d9020bfeb | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-0uki-5920000000-4aac8aba8d9635a96f1c | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00rf-1900000000-f4b7d8b055a8d5025036 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00di-1900000000-1be27daaf9f6d9e03752 | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-00rf-1900000000-866eda2dc91354bf795b | Spectrum | GC-MS | Sperminidine, non-derivatized, GC-MS Spectrum | splash10-0uki-3920000000-2165a698c4bf674e814b | Spectrum | Predicted GC-MS | Sperminidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001r-9200000000-e6ccea992bf8aff10122 | Spectrum | Predicted GC-MS | Sperminidine, 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) | splash10-00dj-9800000000-02b200749ad6548a5872 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-9000000000-c294fdb7876cfc47c089 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00di-9000000000-d3055c2a8763c8034bd2 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-052b-0900000000-f08a2a9ba7333f5b725c | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-00b9-7900000000-062e21e4525351cbd0d4 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-014i-0900000000-31b90f68c9fde4e03f60 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0002-0920000000-28adf399f8ddd0affc22 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0udj-0930000000-3ac88b6d5c40c65f1314 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0006-9000000000-953c054969edecf62533 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-00b9-7900000000-8b03c45141b38c718dac | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-004i-0900000000-1e157eec324aa34dd64e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-0002-0900000000-f2ca6698501cf6a406df | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-00di-9300000000-2f23967aa87f8e5f5bc1 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-00di-9000000000-91aef1c8b5a2507a16e9 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-00di-9000000000-18cdaecf173b5d79902a | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-00di-9000000000-f0b03de09cb13146e794 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0092-5900000000-4bd537f0811cc264f2cb | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-9200000000-75eacba217a63f3b8847 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-9000000000-8a77bd9436d55b064332 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-1900000000-300fe40eb32167464ab8 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0729-9800000000-1a8be3c6776f3924c8b7 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9000000000-6401e12d220b44018fdf | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1900000000-79940496e89b73bb1682 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-3900000000-eb4eaf0bb3e88f274a1d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00du-9000000000-fe762fb3fcd81e27f9c7 | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 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, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | | 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 | 1071 |
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ChEMBL ID | CHEMBL19612 |
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KEGG Compound ID | C00315 |
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Pubchem Compound ID | 1102 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16610 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB03566 |
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HMDB ID | HMDB01257 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCS12-B:HCS12-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | SPERMIDINE |
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BIGG ID | 34593 |
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KNApSAcK ID | C00001431 |
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HET ID | SPD |
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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 | Spermidine |
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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. | DUKE |
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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 1 | SAT1 | P21673 | Spermine synthase | SMS | P52788 | S-methyl-5'-thioadenosine phosphorylase | MTAP | Q13126 | Ornithine decarboxylase | ODC1 | P11926 | Ornithine decarboxylase antizyme 1 | OAZ1 | P54368 | 3-ketoacyl-CoA thiolase, mitochondrial | ACAA2 | P42765 | Propionyl-CoA carboxylase alpha chain, mitochondrial | PCCA | P05165 |
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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 | 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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