Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 21:14:30 UTC |
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Updated at | 2022-09-11 21:14:31 UTC |
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NP-MRD ID | NP0319943 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-{[(2e,6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-2-methylhept-2-en-1-ylidene]amino}(4-methoxyphenyl)acetic acid |
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Description | Polymastiamide D belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. (s)-{[(2e,6r)-6-[(1r,5as,7s,9as,9br,11ar)-9a,11a-dimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-2-methylhept-2-en-1-ylidene]amino}(4-methoxyphenyl)acetic acid is found in Polymastia boletiformis. It was first documented in 2022 (PMID: 36127147). Based on a literature review a significant number of articles have been published on Polymastiamide D (PMID: 36127124) (PMID: 36127058) (PMID: 36127125) (PMID: 36127066). |
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Structure | COC1=CC=C(C=C1)[C@H](N=C(O)C(\C)=C\CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)C(O)=O InChI=1S/C36H51NO8S/c1-22(7-6-8-23(2)33(38)37-32(34(39)40)24-9-12-26(44-5)13-10-24)29-15-16-30-28-14-11-25-21-27(45-46(41,42)43)17-19-35(25,3)31(28)18-20-36(29,30)4/h8-10,12-13,22,25,27,29,31-32H,6-7,11,14-21H2,1-5H3,(H,37,38)(H,39,40)(H,41,42,43)/b23-8+/t22-,25+,27+,29-,31+,32+,35+,36-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H51NO8S |
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Average Mass | 657.8600 Da |
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Monoisotopic Mass | 657.33354 Da |
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IUPAC Name | (2S)-2-{[(2E,6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-2-methylhept-2-en-1-ylidene]amino}-2-(4-methoxyphenyl)acetic acid |
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Traditional Name | (S)-{[(2E,6R)-6-[(1R,2S,5S,7S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-1-hydroxy-2-methylhept-2-en-1-ylidene]amino}(4-methoxyphenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)[C@H](N=C(O)C(\C)=C\CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C36H51NO8S/c1-22(7-6-8-23(2)33(38)37-32(34(39)40)24-9-12-26(44-5)13-10-24)29-15-16-30-28-14-11-25-21-27(45-46(41,42)43)17-19-35(25,3)31(28)18-20-36(29,30)4/h8-10,12-13,22,25,27,29,31-32H,6-7,11,14-21H2,1-5H3,(H,37,38)(H,39,40)(H,41,42,43)/b23-8+/t22-,25+,27+,29-,31+,32+,35+,36-/m1/s1 |
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InChI Key | DVGRKXIDBSBJGM-OPSMXQIZSA-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 glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid 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 | Bile acids, alcohols and derivatives |
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Direct Parent | Glycinated bile acids and derivatives |
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Alternative Parents | |
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Substituents | - Glycinated bile acid
- Sulfated steroid skeleton
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Benzenoid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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