Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 01:13:19 UTC |
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Updated at | 2022-09-08 01:13:19 UTC |
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NP-MRD ID | NP0259371 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 6-[(3ar,6s,7r,11r)-7,11-dihydroxy-6,9a,11a-trimethyl-4,10-dioxo-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoate |
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Description | Methyl Antcinate H belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. methyl 6-[(3ar,6s,7r,11r)-7,11-dihydroxy-6,9a,11a-trimethyl-4,10-dioxo-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoate is found in Taiwanofungus camphoratus. It was first documented in 2020 (PMID: 31883608). Based on a literature review very few articles have been published on Methyl Antcinate H. |
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Structure | COC(=O)C(C)C(=C)CCC(C)C1CC[C@H]2C3=C(C(=O)[C@H](O)C12C)C1(C)CC[C@@H](O)[C@@H](C)C1CC3=O InChI=1S/C30H44O6/c1-15(17(3)28(35)36-7)8-9-16(2)19-10-11-20-24-23(32)14-21-18(4)22(31)12-13-29(21,5)25(24)26(33)27(34)30(19,20)6/h16-22,27,31,34H,1,8-14H2,2-7H3/t16?,17?,18-,19?,20-,21?,22+,27-,29?,30?/m0/s1 |
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Synonyms | Value | Source |
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Methyl antcinic acid H | Generator |
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Chemical Formula | C30H44O6 |
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Average Mass | 500.6760 Da |
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Monoisotopic Mass | 500.31379 Da |
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IUPAC Name | methyl 6-[(5R,6S,11R,16R)-5,16-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate |
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Traditional Name | methyl 6-[(5R,6S,11R,16R)-5,16-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)C(=C)CCC(C)C1CC[C@H]2C3=C(C(=O)[C@H](O)C12C)C1(C)CC[C@@H](O)[C@@H](C)C1CC3=O |
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InChI Identifier | InChI=1S/C30H44O6/c1-15(17(3)28(35)36-7)8-9-16(2)19-10-11-20-24-23(32)14-21-18(4)22(31)12-13-29(21,5)25(24)26(33)27(34)30(19,20)6/h16-22,27,31,34H,1,8-14H2,2-7H3/t16?,17?,18-,19?,20-,21?,22+,27-,29?,30?/m0/s1 |
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InChI Key | ZWMDJBNGXKAIRO-HVKSYHKBSA-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 dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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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 | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-oxosteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 11-oxosteroid
- Cyclohexenone
- Cyclic alcohol
- Methyl ester
- Ketone
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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