Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 17:00:46 UTC |
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Updated at | 2022-09-04 17:00:46 UTC |
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NP-MRD ID | NP0198542 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid |
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Description | Thiomarinol G, also known as TMG CPD, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Thiomarinol G is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. It was first documented in 1997 (PMID: 9207918). Based on a literature review a significant number of articles have been published on thiomarinol G (PMID: 36070501) (PMID: 36070500) (PMID: 36070964) (PMID: 36070963). |
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Structure | CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)CC1O InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+ |
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Synonyms | |
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Chemical Formula | C30H44N2O8S2 |
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Average Mass | 624.8100 Da |
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Monoisotopic Mass | 624.25391 Da |
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IUPAC Name | 8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid |
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Traditional Name | 8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)CC1O |
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InChI Identifier | InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+ |
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InChI Key | FCMYPMGTCIMUMZ-DJKNXTBSSA-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 |
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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 n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | N-arylamides |
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Direct Parent | N-arylamides |
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Alternative Parents | |
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Substituents | - N-arylamide
- Fatty acid ester
- Fatty amide
- Oxane
- Substituted pyrrole
- Fatty acyl
- Pyrrole
- Heteroaromatic compound
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dithiole
- 1,2-dithiole
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary alcohol
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 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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