Record Information |
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Version | 1.0 |
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Created at | 2020-09-10 17:37:01 UTC |
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Updated at | 2021-08-19 23:59:10 UTC |
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NP-MRD ID | NP0001540 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Stagonolide J |
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Provided By | NPAtlas |
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Description | Isobutane, also known as (CH3)2ch-CH3 or E943B, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isobutane is a drug. Stagonolide J is found in Stagonospora. It was first documented in 2014 (PMID: 24179026). Based on a literature review a significant number of articles have been published on Isobutane (PMID: 24464945) (PMID: 34378381) (PMID: 34375089) (PMID: 34324209) (PMID: 34205395) (PMID: 34127222). |
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Structure | [H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H] InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10-,12+/m0/s1 |
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Synonyms | Value | Source |
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(CH3)2ch-CH3 | ChEBI | e943b | ChEBI | R-600a | ChEBI | Isobutanes | MeSH | Butanes | MeSH |
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Chemical Formula | C4H10 |
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Average Mass | 58.1222 Da |
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Monoisotopic Mass | 58.07825 Da |
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IUPAC Name | (8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one |
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Traditional Name | (8S,9R,10S)-8,9-dihydroxy-10-propyl-3,4,5,8,9,10-hexahydrooxecin-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H] |
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InChI Identifier | InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4-/t9-,10-,12+/m0/s1 |
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InChI Key | NNPPMTNAJDCUHE-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400Mz, CDCL3, simulated) | jvansant@sfu.ca | Not Available | Not Available | 2020-09-10 | View Spectrum |
| Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | |
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Predicted Properties | |
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General References | - McKee RH, Herron D, Saperstein M, Podhasky P, Hoffman GM, Roberts L: The toxicological properties of petroleum gases. Int J Toxicol. 2014 Jan-Feb;33(1 Suppl):28S-51S. doi: 10.1177/1091581813504225. Epub 2013 Oct 31. [PubMed:24179026 ]
- Dathar GK, Tsai YT, Gierszal K, Xu Y, Liang C, Rondinone AJ, Overbury SH, Schwartz V: Identifying active functionalities on few-layered graphene catalysts for oxidative dehydrogenation of isobutane. ChemSusChem. 2014 Feb;7(2):483-91. doi: 10.1002/cssc.201301006. Epub 2014 Jan 24. [PubMed:24464945 ]
- Rungrod A, Kapanya A, Punyodom W, Molloy R, Meerak J, Somsunan R: Synthesis of Poly(epsilon-caprolactone) Diacrylate for Micelle-Cross-Linked Sodium AMPS Hydrogel for Use as Controlled Drug Delivery Wound Dressing. Biomacromolecules. 2021 Aug 11. doi: 10.1021/acs.biomac.1c00683. [PubMed:34378381 ]
- Aguilar-Calderon JR, Fehn D, Sorsche D, Miehlich M, Carroll PJ, Zars E, Meyer K, Mindiola DJ: Redox-Controlled and Reversible N-N Bond Forming and Splitting with an Iron(IV) Terminal Imido Ligand. Inorg Chem. 2021 Aug 10. doi: 10.1021/acs.inorgchem.1c01509. [PubMed:34375089 ]
- Neequaye T, El Rassi Z: Poly(carboxyethyl acrylate-co-ethylene glycol dimethacrylate) precursor monolith with bonded octadecyl ligands for use in reversed-phase capillary electrochromatography. Electrophoresis. 2021 Jul 29. doi: 10.1002/elps.202100117. [PubMed:34324209 ]
- Kakihana Y, Hashim NA, Mizuno T, Anno M, Higa M: Ionic Transport Properties of Cation-Exchange Membranes Prepared from Poly(vinyl alcohol-b-sodium Styrene Sulfonate). Membranes (Basel). 2021 Jun 19;11(6). pii: membranes11060452. doi: 10.3390/membranes11060452. [PubMed:34205395 ]
- Jin R, Xu J, Duan L, Gao G: Chitosan-driven skin-attachable hydrogel sensors toward human motion and physiological signal monitoring. Carbohydr Polym. 2021 Sep 15;268:118240. doi: 10.1016/j.carbpol.2021.118240. Epub 2021 May 23. [PubMed:34127222 ]
- Song Y, Zhang T, Cheng H, Jiang W, Li P, Zhang J, Yin Z: Imidazolium-Based Ionic Liquid-Assisted Preparation of Nano-Spheres Loaded with Bio-Active Peptides to Decrease Inflammation in an Osteoarthritis Model: Ex Vivo Evaluations. J Biomed Nanotechnol. 2021 May 1;17(5):859-872. doi: 10.1166/jbn.2021.3069. [PubMed:34082872 ]
- Tang Y, Li S, Hu L, Sun X, Zhang B, Ji W, Ma L, Qian W, Kang A, Zhu D: Hybrid Poly(AMPS-CS)-Au Microneedle Arrays to Enrich Metabolites from Skin for Early Disease Diagnosis. Adv Healthc Mater. 2021 May 24:e2100764. doi: 10.1002/adhm.202100764. [PubMed:34028989 ]
- Sharma S, Hatware K, Bhadane P, Patil K: Chemistry, Pharmacokinetics, Pharmacodynamics and Analytical methods of Bilastine, a histamine H1 receptor antagonist: An update Mini Rev Med Chem. 2021 May 21. pii: MRMC-EPUB-115694. doi: 10.2174/1389557521666210520171457. [PubMed:33992058 ]
- Chen W, Faulkner N, Smith C, Fruchte M, Hyman M: Draft Genome Sequences of Four Aerobic Isobutane-Metabolizing Bacteria. Microbiol Resour Announc. 2021 May 6;10(18). pii: 10/18/e01381-20. doi: 10.1128/MRA.01381-20. [PubMed:33958408 ]
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