Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:46:02 UTC |
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Updated at | 2021-06-29 23:50:50 UTC |
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NP-MRD ID | NP0025714 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Kuhistanol E |
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Provided By | JEOL Database |
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Description | Kuhistanol E is found in Ferula kuhistanica. It was first documented in 2021 (PMID: 34130328). Based on a literature review a significant number of articles have been published on Kuhistanol E (PMID: 34130322) (PMID: 34130325) (PMID: 34130268) (PMID: 34130300) (PMID: 34130201) (PMID: 34130256). |
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Structure | [H]OC(=O)C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C22H30O4/c1-14(5-7-15-13-16(20(24)25)8-9-17(15)23)6-10-18-21(2,3)19-11-12-22(18,4)26-19/h5,8-9,13,18-19,23H,6-7,10-12H2,1-4H3,(H,24,25)/b14-5+/t18-,19-,22+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O4 |
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Average Mass | 358.4780 Da |
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Monoisotopic Mass | 358.21441 Da |
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IUPAC Name | 4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid |
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Traditional Name | 4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H30O4/c1-14(5-7-15-13-16(20(24)25)8-9-17(15)23)6-10-18-21(2,3)19-11-12-22(18,4)26-19/h5,8-9,13,18-19,23H,6-7,10-12H2,1-4H3,(H,24,25)/b14-5+/t18-,19-,22+/m0/s1 |
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InChI Key | FDXWQZPEESTRTQ-DFYXEXQJSA-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, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, chcl3, 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 | Species Name | Source | Reference |
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Ferula kuhistanica | JEOL database | - Chen, B., et al, Chem. Pharm. Bull. 49, 707 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
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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 | Hydroxybenzoic acid derivatives |
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Alternative Parents | |
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Substituents | - Hydroxybenzoic acid
- Benzoic acid
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxolane
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | - Rohe AM, Kostev K, Sesterhenn AM: [Impact of the COVID-19 pandemic on consultations and diagnosis in ENT practices in Germany]. Laryngorhinootologie. 2021 Jun 15. doi: 10.1055/a-1510-9686. [PubMed:34130328 ]
- Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
- Kroger K, Schwarzkopf A, Eder S, Protz K, Munter C, Dissemond J: [Diagnosis and therapy of erysipelas: A position paper of the Society Initiative Chronische Wunde (ICW) e. V.] Dtsch Med Wochenschr. 2021 Jun;146(12):822-830. doi: 10.1055/a-1392-8128. Epub 2021 Jun 15. [PubMed:34130325 ]
- Zhou X, Xu M, Xiao X, Wang Y, Jung TP, Ming D: Detection of fixation points using a small visual landmark for brain-computer interfaces. J Neural Eng. 2021 Jul 5;18(4). doi: 10.1088/1741-2552/ac0b51. [PubMed:34130268 ]
- Vanneste BGL, Van Limbergen EJ, Marcelissen TA, van Roermund JGH, Lutgens LC, Arnoldussen CWKP, Lambin P, Oelke M: Development of a Management Algorithm for Acute and Chronic Radiation Urethritis and Cystitis. Urol Int. 2021 Jun 15:1-12. doi: 10.1159/000515716. [PubMed:34130300 ]
- Islam MT, Quispe C, Islam MA, Ali ES, Saha S, Asha UH, Mondal M, Razis AFA, Sunusi U, Kamal RM, Kumar M, Sharifi-Rad J: Effects of nerol on paracetamol-induced liver damage in Wistar albino rats. Biomed Pharmacother. 2021 Aug;140:111732. doi: 10.1016/j.biopha.2021.111732. Epub 2021 Jun 12. [PubMed:34130201 ]
- Lazo-Andrade J, Guzman-Rivas F, Barria P, Ortega J, Mora S, Urzua A: Seasonal dynamics of biochemical composition and fatty acids of swordfish (Xiphias gladius) in the Southeast Pacific Ocean off the coast of Chile. Mar Environ Res. 2021 Jul;169:105388. doi: 10.1016/j.marenvres.2021.105388. Epub 2021 Jun 9. [PubMed:34130256 ]
- Sreedharan S, Mian M, Robertson RA, Rhodes A: Radiological findings of e-cigarette or vaping product use associated lung injury: A systematic review. Heart Lung. 2021 Sep-Oct;50(5):736-741. doi: 10.1016/j.hrtlng.2021.05.004. Epub 2021 Jun 12. [PubMed:34130236 ]
- Yun J, Muurinen J, Nykasenoja S, Seppa-Lassila L, Sali V, Suomi J, Tuominen P, Joutsen S, Hamalainen M, Olkkola S, Myllyniemi AL, Peltoniemi O, Heinonen M: Antimicrobial use, biosecurity, herd characteristics, and antimicrobial resistance in indicator Escherichia coli in ten Finnish pig farms. Prev Vet Med. 2021 Aug;193:105408. doi: 10.1016/j.prevetmed.2021.105408. Epub 2021 Jun 10. [PubMed:34130225 ]
- Patra AP, Kumaran M: Fatal necrotizing fasciitis in illegal abortion and the negligence tort. Leg Med (Tokyo). 2021 Jun 7;53:101927. doi: 10.1016/j.legalmed.2021.101927. [PubMed:34130172 ]
- Chen, B., et al. (2001). Chen, B., et al, Chem. Pharm. Bull. 49, 707 (2001). Chem. Pharm. Bull..
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