Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 22:29:44 UTC |
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Updated at | 2022-09-01 22:29:44 UTC |
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NP-MRD ID | NP0143671 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,7s,8s,9as,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-7,9b-diol |
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Description | 2Beta-Methoxy-3a,9a-dihydroxyergosta-7,22 belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. It was first documented in 1994 (PMID: 36044657). Based on a literature review a significant number of articles have been published on 2beta-Methoxy-3a,9a-dihydroxyergosta-7,22 (PMID: 36045005) (PMID: 36045004) (PMID: 36045003) (PMID: 36045002) (PMID: 36045001) (PMID: 36045000). |
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Structure | CO[C@H]1C[C@@]2(C)C(CC=C3C4CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]23O)C[C@@H]1O InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-12-13-23-24-11-10-21-16-25(30)26(32-7)17-28(21,6)29(24,31)15-14-27(22,23)5/h8-9,11,18-23,25-26,30-31H,10,12-17H2,1-7H3/b9-8+/t19-,20+,21?,22+,23?,25-,26-,27+,28-,29+/m0/s1 |
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Synonyms | Value | Source |
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2b-Methoxy-3a,9a-dihydroxyergosta-7,22 | Generator | 2Β-methoxy-3a,9a-dihydroxyergosta-7,22 | Generator |
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Chemical Formula | C29H48O3 |
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Average Mass | 444.7000 Da |
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Monoisotopic Mass | 444.36035 Da |
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IUPAC Name | (1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-4-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5-diol |
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Traditional Name | (1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-4-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5-diol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C[C@@]2(C)C(CC=C3C4CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]23O)C[C@@H]1O |
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InChI Identifier | InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-12-13-23-24-11-10-21-16-25(30)26(32-7)17-28(21,6)29(24,31)15-14-27(22,23)5/h8-9,11,18-23,25-26,30-31H,10,12-17H2,1-7H3/b9-8+/t19-,20+,21?,22+,23?,25-,26-,27+,28-,29+/m0/s1 |
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InChI Key | AQPFYTGLRKZIIW-DJNFYPBISA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Delta-7-steroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Dialkyl ether
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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: Levonorgestrel (Plan B One-Step(R)). 1994. [PubMed:36044657 ]
- Keenan RA, Rogers RN, Winn CB: Carbon Dioxide, Oxygen, and Ammonia Levels in Mouse and Rat Disposable IVC Removed from Mechanical Ventilation. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):432-440. doi: 10.30802/AALAS-JAALAS-22-000028. Epub 2022 Aug 31. [PubMed:36045005 ]
- Bailey KT, Jantre SR, Lawrence FR, Hankenson FC, Del Valle JM: Evaluation of Active Warming and Surgical Draping for Perioperative Thermal Support in Laboratory Mice. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):482-494. doi: 10.30802/AALAS-JAALAS-21-000036. Epub 2022 Aug 31. [PubMed:36045004 ]
- McGugin RW, Sunday MA, Gauthier I: The neural correlates of domain-general visual ability. Cereb Cortex. 2022 Aug 31. pii: 6679448. doi: 10.1093/cercor/bhac342. [PubMed:36045003 ]
- Bailey KM, Giordano BL, Kaas AL, Smith FW: Decoding sounds depicting hand-object interactions in primary somatosensory cortex. Cereb Cortex. 2022 Aug 31. pii: 6679450. doi: 10.1093/cercor/bhac296. [PubMed:36045002 ]
- Wang Y, Liu Y, Zhu X, Zhou X, He JC, Qu X: Corneal and lenticular biometry in Chinese children with myopia. Clin Exp Optom. 2022 Aug 31:1-9. doi: 10.1080/08164622.2022.2116269. [PubMed:36045001 ]
- Dewey KG, Arnold CD, Wessells KR, Prado EL, Abbeddou S, Adu-Afarwuah S, Ali H, Arnold BF, Ashorn P, Ashorn U, Ashraf S, Becquey E, Brown KH, Christian P, Colford JM, Dulience SJL, Fernald LCH, Galasso E, Hallamaa L, Hess SY, Humphrey JH, Huybregts L, Iannottie LL, Jannat K, Lartey A, Port AL, Leroy JL, Luby SP, Maleta K, Matias SL, Mbuya MNN, Mridha MK, Nkhoma M, Null C, Paul RR, Okronipa H, Ouedraogo JB, Pickering AJ, Prendergast AJ, Ruel M, Shaikh S, Weber AM, Wolff P, Zongrone A, Stewart CP: Preventive small-quantity lipid-based nutrient supplements reduce severe wasting and severe stunting among young children: an individual participant data meta-analysis of randomized controlled trials. Am J Clin Nutr. 2022 Aug 31:nqac232. doi: 10.1093/ajcn/nqac232. [PubMed:36045000 ]
- Li Y, Chen S, Shi Y, Huang H, Wang W, Zheng M, Zhao C, Zhang X, Lei X, Sun W, Liu H, Lan T: Construction and characterization of the full-length cDNA of an infectious clone of emerging porcine teschovirus-2. Pathog Dis. 2022 Oct 12;80(1):ftac033. doi: 10.1093/femspd/ftac033. [PubMed:36044999 ]
- Cathro P, McCarthy P, Hoffmann P, Kidd S, Zilm P: Enterococcus faecalis V583 cell membrane protein expression to alkaline stress. FEMS Microbiol Lett. 2022 Sep 20;369(1):fnac082. doi: 10.1093/femsle/fnac082. [PubMed:36044998 ]
- Kitagawa N, Iwanaga J, Tubbs RS, Kim H, Moon YS, Hur MS: Variant muscle fibers connecting the orbicularis oculi to the orbicularis oris: case report. Anat Cell Biol. 2022 Dec 31;55(4):497-500. doi: 10.5115/acb.22.108. Epub 2022 Sep 1. [PubMed:36044997 ]
- LOTUS database [Link]
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