Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:41:36 UTC |
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Updated at | 2021-06-22 17:41:36 UTC |
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NP-MRD ID | NP0043934 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Nocarasin C |
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Description | Nocarasin C belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Nocarasin C is found in Nocardia brasiliensis IFM 0667. It was first documented in 2021 (PMID: 34610647). Based on a literature review a significant number of articles have been published on Nocarasin C (PMID: 34610613) (PMID: 34610603) (PMID: 34610591) (PMID: 34610567). |
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Structure | COC(=O)C1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C=C1 InChI=1S/C19H26O3/c1-14(2)7-6-8-15(3)9-10-16-11-12-17(19(20)22-5)13-18(16)21-4/h7,9,11-13H,6,8,10H2,1-5H3/b15-9+ |
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Synonyms | Value | Source |
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Methyl 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxybenzoic acid | Generator |
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Chemical Formula | C19H26O3 |
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Average Mass | 302.4140 Da |
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Monoisotopic Mass | 302.18819 Da |
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IUPAC Name | methyl 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxybenzoate |
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Traditional Name | methyl 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C=C1 |
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InChI Identifier | InChI=1S/C19H26O3/c1-14(2)7-6-8-15(3)9-10-16-11-12-17(19(20)22-5)13-18(16)21-4/h7,9,11-13H,6,8,10H2,1-5H3/b15-9+ |
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InChI Key | GSPZMQRFMGUHAK-OQLLNIDSSA-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, 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 | 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, 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, 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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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Nocardia brasiliensis IFM 0667 | Linigton's dataset | - Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, an...
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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | M-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - M-methoxybenzoic acid or derivatives
- Aromatic monoterpenoid
- Benzoate ester
- Monocyclic monoterpenoid
- Monoterpenoid
- Anisole
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Methyl ester
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | - Verwaaijen EJ, Ma J, de Groot-Kruseman HA, Pieters R, van der Sluis IM, van Atteveld JE, Halton J, Fernandez CV, Hartman A, de Jonge R, Lequin MH, Te Winkel ML, Alos N, Atkinson SA, Barr R, Grant RM, Hay J, Huber AM, Ho J, Jaremko J, Koujok K, Lang B, Matzinger MA, Shenouda N, Rauch F, Rodd C, van den Heuvel-Eibrink MM, Pluijm SMF, Ward LM: A Validated Risk Prediction Model for Bone Fragility in Children With Acute Lymphoblastic Leukemia. J Bone Miner Res. 2021 Oct 5. doi: 10.1002/jbmr.4442. [PubMed:34610647 ]
- Mackey C, Hanstein R, Lo Y, Vaughan M, St Hilaire T, Luhmann SJ, Vitale MG, Glotzbecker MP, Samdani A, Parent S, Gomez JA: Magnetically Controlled Growing Rods (MCGR) Versus Single Posterior Spinal Fusion (PSF) Versus Vertebral Body Tether (VBT) in Older Early Onset Scoliosis (EOS) Patients: How Do Early Outcomes Compare? Spine (Phila Pa 1976). 2021 Oct 1. pii: 00007632-900000000-93546. doi: 10.1097/BRS.0000000000004245. [PubMed:34610613 ]
- Draeger DL, Groh S, Buchholz T, Woehl M, Nolting J, Hakenberg OW: Prediction of Treatment Response and Survival with Chemotherapy for Metastatic Penile Cancer by the Modified Glasgow Prognostic Score. Urol Int. 2021 Oct 5:1-7. doi: 10.1159/000519358. [PubMed:34610603 ]
- Buchanan CE, Ljiljana Puskar L, Garvey CJ, Mechler A: C-amidation of substituted beta(3)oligoamides yields novel supramolecular assembly motif. Nanotechnology. 2021 Oct 5. doi: 10.1088/1361-6528/ac2d0c. [PubMed:34610591 ]
- Peng H, Wu X, Wen Y, Lin J: Plasma circulating vitamin C levels and risk of multiple sclerosis: a two-sample Mendelian randomization analysis. Mult Scler Relat Disord. 2021 Sep 22;56:103267. doi: 10.1016/j.msard.2021.103267. [PubMed:34610567 ]
- Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, and Jun'ichi Kobayashi (1999). Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, and Jun'ichi Kobayashi. Nocarasins A−C and Brasiliquinone D, New Metabolites from the Actinomycete Nocardiabrasiliensis. J. Nat. Prod. 1999, 62, 12, 1640–1642 DOI: 10.1021/np990265v. J. Nat. Prod..
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