Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-16 03:35:10 UTC |
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Update Date | 2023-02-21 17:30:43 UTC |
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HMDB ID | HMDB0062225 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2E)-Decenoyl-ACP |
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Description | (2E)-Decenoyl-ACP, also known as cycloleucine or ACPC, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom (2E)-Decenoyl-ACP is a very strong basic compound (based on its pKa). A non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. |
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Structure | InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) |
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Synonyms | Value | Source |
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1-Amino-1-carboxycyclopentane | ChEBI | 1-Amino-1-cyclopentanecarboxylic acid | ChEBI | 1-Aminocyclopentane-1-carboxylic acid | ChEBI | ACPC | ChEBI | Cyclo-leucine | ChEBI | Cycloleucin | ChEBI | Cycloleucine | ChEBI | 1-Aminocyclopentanecarboxylic acid | Kegg | 1-Amino-1-cyclopentanecarboxylate | Generator | 1-Aminocyclopentane-1-carboxylate | Generator | 1-Aminocyclopentanecarboxylate | Generator | 1026, NSC | HMDB | Aminocyclopentanecarboxylic acid | HMDB | Acid, aminocyclopentanecarboxylic | HMDB | 1 Aminocyclopentanecarboxylic acid | HMDB | Acid, 1-aminocyclopentanecarboxylic | HMDB |
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Chemical Formula | C6H11NO2 |
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Average Molecular Weight | 129.157 |
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Monoisotopic Molecular Weight | 129.078978601 |
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IUPAC Name | 1-aminocyclopentane-1-carboxylic acid |
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Traditional Name | cycloleucine |
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CAS Registry Number | 52-52-8 |
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SMILES | NC1(CCCC1)C(O)=O |
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InChI Identifier | InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) |
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InChI Key | NILQLFBWTXNUOE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - D-alpha-amino acid
- L-alpha-amino acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 171 g/l | ALOGPS | LogP | -2.30 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2E)-Decenoyl-ACP,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N)CCCC1 | 1207.2 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,1TMS,isomer #2 | C[Si](C)(C)NC1(C(=O)O)CCCC1 | 1367.6 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1 | 1365.7 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1 | 1422.9 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCCC1 | 1603.7 | Standard polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C | 1549.2 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C | 1457.1 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C | 1871.2 | Standard polar | 33892256 | (2E)-Decenoyl-ACP,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1 | 1567.5 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1 | 1556.6 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCCC1 | 1649.8 | Standard polar | 33892256 | (2E)-Decenoyl-ACP,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCCC1 | 1450.7 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCCC1 | 1629.0 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1 | 1813.9 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1 | 1836.7 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCCC1 | 1877.1 | Standard polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C | 1991.7 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C | 1906.7 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCCC1)[Si](C)(C)C(C)(C)C | 2019.0 | Standard polar | 33892256 | (2E)-Decenoyl-ACP,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1 | 2212.3 | Semi standard non polar | 33892256 | (2E)-Decenoyl-ACP,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1 | 2168.4 | Standard non polar | 33892256 | (2E)-Decenoyl-ACP,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCC1 | 2002.5 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS) | splash10-001i-9100000000-4370c60fab0924acb87d | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (2 TMS) | splash10-0a4i-0900000000-e532ba4a94b2b9502e92 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized) | splash10-0ab9-8900000000-281b59b0ef8c6d49ce2d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized) | splash10-0a4i-0900000000-20f20c6883a8b8010b49 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (2E)-Decenoyl-ACP GC-EI-TOF (Non-derivatized) | splash10-00kr-5900000000-2bb3a657eb5efefae425 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive | splash10-000x-9100000000-f2d294f6a1983364287d | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (1 TMS) - 70eV, Positive | splash10-001i-9100000000-08f742bea382cdca5421 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E)-Decenoyl-ACP GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF | splash10-004i-0900000000-ff6cd44aca7edab8662d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF | splash10-004i-0900000000-02e40c784dcfc166858b | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF | splash10-004i-1900000000-e3776623b288605d7c79 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF | splash10-0002-9000000000-5a62167bd787768808f7 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , negative-QTOF | splash10-0005-9000000000-aeccad5bab6f0ac80882 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF | splash10-001i-3900000000-167f80bd9598dfc42c67 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF | splash10-001i-9000000000-601f3c8c19e0adfb4935 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF | splash10-001i-9000000000-88d32a35b4754114c1d5 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF | splash10-00lr-9000000000-8b24020ad515f02ccc62 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QQ , positive-QTOF | splash10-014i-9000000000-dd53af4c6a332683ed94 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOF | splash10-001i-0900000000-1fb29c634b3071a0a6eb | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP LC-ESI-QTOF , positive-QTOF | splash10-001i-9200000000-66ef4b7f543f8bf1eba4 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 30V, Positive-QTOF | splash10-001i-9200000000-267dcbf0456e0c9d8928 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOF | splash10-001i-9500000000-790d0accc22abb0fa9a4 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOF | splash10-001i-9100000000-769260eba358ce05a7ff | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOF | splash10-0a5c-9000000000-c9eb7f1fc72b72f83620 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOF | splash10-004i-1900000000-b2f3f54c3dac44733be1 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOF | splash10-004i-4900000000-cb62d3f64347da0f99b2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOF | splash10-001i-9000000000-a7069831dc32695697a0 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Negative-QTOF | splash10-004i-0900000000-b487cd2a72f17977a8cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Negative-QTOF | splash10-004i-0900000000-b487cd2a72f17977a8cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Negative-QTOF | splash10-004i-0900000000-f5ad3a146c0d7eb97e47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 10V, Positive-QTOF | splash10-001i-9100000000-582ffa4ee12a0fb86abf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 20V, Positive-QTOF | splash10-0159-9000000000-d15920c3c58c40eeb3b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E)-Decenoyl-ACP 40V, Positive-QTOF | splash10-053u-9000000000-e40584f63dc7f8ee2642 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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