Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 06:31:40 UTC |
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Updated at | 2022-09-10 06:31:41 UTC |
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NP-MRD ID | NP0296755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid |
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Description | Polymastiamide E 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)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid is found in Polymastia boletiformis. Based on a literature review very few articles have been published on Polymastiamide E. |
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Structure | C[C@H](CCC(C)C(=C)C(O)=N[C@H](C(O)=O)C1=CC=CC=C1)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O InChI=1S/C37H53NO7S/c1-22(24(3)34(39)38-33(35(40)41)26-10-8-7-9-11-26)12-13-23(2)28-16-17-30-27-14-15-29-25(4)32(45-46(42,43)44)19-21-37(29,6)31(27)18-20-36(28,30)5/h7-11,22-23,25,28-29,31-33H,3,12-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,25+,28-,29+,31+,32+,33+,36-,37+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H53NO7S |
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Average Mass | 655.8900 Da |
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Monoisotopic Mass | 655.35427 Da |
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IUPAC Name | (2S)-2-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}-2-phenylacetic acid |
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Traditional Name | (S)-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}(phenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC(C)C(=C)C(O)=N[C@H](C(O)=O)C1=CC=CC=C1)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C37H53NO7S/c1-22(24(3)34(39)38-33(35(40)41)26-10-8-7-9-11-26)12-13-23(2)28-16-17-30-27-14-15-29-25(4)32(45-46(42,43)44)19-21-37(29,6)31(27)18-20-36(28,30)5/h7-11,22-23,25,28-29,31-33H,3,12-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,25+,28-,29+,31+,32+,33+,36-,37+/m1/s1 |
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InChI Key | MFZRLBIXSBCNCK-FNMYTKCTSA-N |
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Experimental Spectra |
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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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Chemical Shift Submissions |
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| Not Available |
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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
- Ergostane-skeleton
- Sulfated steroid skeleton
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid or derivatives
- 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
- 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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