Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 19:33:53 UTC |
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Updated at | 2022-09-10 19:33:53 UTC |
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NP-MRD ID | NP0304457 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(sec-butyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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Description | 3-[5,11-Bis(butan-2-yl)-8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. It was first documented in 2022 (PMID: 36116068). Based on a literature review a significant number of articles have been published on 3-[5,11-bis(butan-2-yl)-8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid (PMID: 36116067) (PMID: 36116066) (PMID: 36116065) (PMID: 36116064) (PMID: 36116063) (PMID: 36116062). |
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Structure | CCC(C)C1N=C(O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CCC(O)=O)N=C1O)C(C)CC InChI=1S/C22H36N4O8/c1-5-11(3)17-21(33)23-14(8-10-16(29)30)20(32)26-18(12(4)6-2)22(34)24-13(19(31)25-17)7-9-15(27)28/h11-14,17-18H,5-10H2,1-4H3,(H,23,33)(H,24,34)(H,25,31)(H,26,32)(H,27,28)(H,29,30) |
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Synonyms | Value | Source |
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3-[5,11-Bis(butan-2-yl)-8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoate | Generator |
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Chemical Formula | C22H36N4O8 |
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Average Mass | 484.5500 Da |
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Monoisotopic Mass | 484.25331 Da |
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IUPAC Name | 3-[5,11-bis(butan-2-yl)-8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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Traditional Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(sec-butyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1N=C(O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CCC(O)=O)N=C1O)C(C)CC |
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InChI Identifier | InChI=1S/C22H36N4O8/c1-5-11(3)17-21(33)23-14(8-10-16(29)30)20(32)26-18(12(4)6-2)22(34)24-13(19(31)25-17)7-9-15(27)28/h11-14,17-18H,5-10H2,1-4H3,(H,23,33)(H,24,34)(H,25,31)(H,26,32)(H,27,28)(H,29,30) |
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InChI Key | TWVRBECIVXAEKL-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Anraku T: Anoxia/reoxygenation enhances spontaneous contractile activity via TRPA1 channel and COX2 activation in isolated rat whole bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25045. [PubMed:36116068 ]
- DeLong JP, Cressler CE: Stochasticity directs adaptive evolution toward nonequilibrium evolutionary attractors. Ecology. 2022 Sep 18:e3873. doi: 10.1002/ecy.3873. [PubMed:36116067 ]
- Liu H, Shu F, Xu H, Ji C, Wang Y, Lou X, Luo P, Xiao S, Xia Z, Lv K: Ablative fractional carbon dioxide laser improves quality of life in patients with extensive burn scars: A nested case-control study. Lasers Surg Med. 2022 Sep 18. doi: 10.1002/lsm.23603. [PubMed:36116066 ]
- Forcillo J, Robert-Halabi M, Soulez G, Potvin J: Transcatheter occlusion of a left ventricular outflow tract pseudoaneurysm using a "plug and coil" strategy. J Card Surg. 2022 Sep 18. doi: 10.1111/jocs.16963. [PubMed:36116065 ]
- Onur R, Bayrak O, Coskun B, Tahra A, Ocakoglu G, Buyuran G, Mega E, Gungor Ugurlucan F, Ozturk GB: Clinical preferences and treatment attitudes among urologists, gynecologists, and geriatricians: An independent online questionnaire survey for comparison of treatment choices in the management of overactive bladder. Neurourol Urodyn. 2022 Sep 18. doi: 10.1002/nau.25050. [PubMed:36116064 ]
- Enemchukwu E, Cameron A: Management of complex OAB patients: A call to action. Neurourol Urodyn. 2022 Nov;41(8):1938-1939. doi: 10.1002/nau.25048. Epub 2022 Sep 18. [PubMed:36116063 ]
- Binder MS, Wu Y, Baker JW, Rowe JF, Wyatt DA, Choate C, Poelzing S, Joseph M: A retrospective comparison of albumin versus mannitol priming fluid with relation to postoperative atrial fibrillation. J Card Surg. 2022 Nov;37(11):3485-3491. doi: 10.1111/jocs.16960. Epub 2022 Sep 18. [PubMed:36116062 ]
- Hirani R, Ohira S, Spielvogel D, De La Pena C, Kai M: Insertion of durable left ventricular assist device with repair of ischemic ventricular septal rupture. J Card Surg. 2022 Nov;37(11):3896-3898. doi: 10.1111/jocs.16952. Epub 2022 Sep 18. [PubMed:36116061 ]
- Perrig PL, Lambertucci SA, Donadio E, Smith JA, Middleton AD, Pauli JN: Risk effects cascade up to an obligate scavenger. Ecology. 2022 Sep 18:e3871. doi: 10.1002/ecy.3871. [PubMed:36116060 ]
- Llerena-Velastegui J, Vaca-Perez P, Vasavada A: Surgical treatment of primary cardiac tumors in the contemporary era: A single-center analysis. J Card Surg. 2022 Nov;37(11):4003. doi: 10.1111/jocs.16961. Epub 2022 Sep 18. [PubMed:36116059 ]
- LOTUS database [Link]
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