Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:59:08 UTC |
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Updated at | 2022-09-12 03:59:08 UTC |
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NP-MRD ID | NP0324117 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5s,6e)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate |
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Description | (3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3r,5s,6e)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate is found in Geigeria ornativa. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on (3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156) (PMID: 36127155) (PMID: 36127154). |
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Structure | CC(C)CC(=O)O[C@@H](C[C@@](C)(O)C=C)\C=C(/C)CCC=C(C)C InChI=1S/C20H34O3/c1-8-20(7,22)14-18(23-19(21)12-16(4)5)13-17(6)11-9-10-15(2)3/h8,10,13,16,18,22H,1,9,11-12,14H2,2-7H3/b17-13+/t18-,20+/m1/s1 |
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Synonyms | Value | Source |
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(3R,5S,6E)-3-Hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C20H34O3 |
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Average Mass | 322.4890 Da |
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Monoisotopic Mass | 322.25079 Da |
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IUPAC Name | (3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate |
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Traditional Name | (3R,5S,6E)-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)O[C@@H](C[C@@](C)(O)C=C)\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C20H34O3/c1-8-20(7,22)14-18(23-19(21)12-16(4)5)13-17(6)11-9-10-15(2)3/h8,10,13,16,18,22H,1,9,11-12,14H2,2-7H3/b17-13+/t18-,20+/m1/s1 |
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InChI Key | ZRAJVUKKOQZPOA-YFFARGKUSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Fatty alcohol ester
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | - Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
- Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
- Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
- Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
- Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
- Lynch C, Harrison S, Emery JD, Clelland C, Dorman L, Collins C, Johansen ML, Lawrenson R, Surgey A, Weller D, Jarbol DE, Balasubramaniam K, Nicholson BD: Variation in suspected cancer referral pathways in primary care: comparative analysis across the International Benchmarking Cancer Partnership. Br J Gen Pract. 2022 Jun 22. pii: BJGP.2022.0110. doi: 10.3399/BJGP.2022.0110. [PubMed:36127155 ]
- Barends H, Botman F, Walstock E, Dessel NC, van der Wouden JC, Olde Hartman T, Dekker J, van der Horst HE: Lost in fragmentation - care coordination when somatic symptoms persist: a qualitative study of patients' experiences. Br J Gen Pract. 2022 Oct 27;72(724):e790-e798. doi: 10.3399/BJGP.2021.0566. Print 2022 Nov. [PubMed:36127154 ]
- Donaghy E, Huang H, Henderson D, Wang HH, Guthrie B, Thompson A, Mercer SW: Primary care transformation in Scotland: qualitative evaluation of the views of national senior stakeholders and cluster quality leads. Br J Gen Pract. 2022 Jul 20. pii: BJGP.2022.0186. doi: 10.3399/BJGP.2022.0186. [PubMed:36127153 ]
- Rondas GA, Macri EM, Oei EH, Bierma-Zeinstra SM, Rijkels-Otters HB, Runhaar J: Association between hip pain and radiographic hip osteoarthritis in primary care: the CHECK cohort. Br J Gen Pract. 2022 Jul 26. pii: BJGP.2021.0547. doi: 10.3399/BJGP.2021.0547. [PubMed:36127152 ]
- Oetker-Black SL, Stickley G, Fox JL: Psychometric Evaluation of the Addiction Self-Efficacy Scale. J Nurs Meas. 2022 Sep 1;30(3):508-517. doi: 10.1891/JNM-D-21-00004. [PubMed:36127151 ]
- Hinkle JL: There Is No "Gold" Standard. J Nurs Meas. 2022 Sep 1;30(3):363. doi: 10.1891/JNM-2022-0063. [PubMed:36127150 ]
- Yesilcinar I, Seven M, Sahin E, Calzone K: Test/Retest Reliability of a Turkish Version of the Genetics and Genomics in Nursing Practice Survey. J Nurs Meas. 2022 Sep 1;30(3):464-481. doi: 10.1891/JNM-D-21-00007. [PubMed:36127149 ]
- Morales JA, Hamahuwa M, Moyo N, Mutanga JN, Schue JL, Maunga S, Thuma PE, Moss WJ, Sutcliffe CG: Factors associated with antiretroviral therapy use among pregnant women in rural and urban settings in Southern Province, Zambia: 2016-2019. Trop Med Int Health. 2022 Oct;27(10):902-912. doi: 10.1111/tmi.13816. Epub 2022 Sep 20. [PubMed:36127148 ]
- Chen AY, Wang DS, Sawlani K: Teaching NeuroImage: Atypical Unilateral Cortical Ribboning in Anti-N-methyl-D-aspartate Receptor Encephalitis. Neurology. 2022 Sep 20. pii: WNL.0000000000201368. doi: 10.1212/WNL.0000000000201368. [PubMed:36127147 ]
- Qiu T, Lei Q, He D: Recurrent Bacterial Meningitis Caused by Transethmoidal Encephalocele. Neurology. 2022 Sep 20. pii: WNL.0000000000201335. doi: 10.1212/WNL.0000000000201335. [PubMed:36127146 ]
- Wu J, Li Q, Yi J: Teaching NeuroImage: Occipital Cortical Enhancement During Encephalopathy-like Episode in Neuronal Intranuclear Inclusion Disease. Neurology. 2022 Sep 20. pii: WNL.0000000000201306. doi: 10.1212/WNL.0000000000201306. [PubMed:36127145 ]
- LOTUS database [Link]
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