Record Information |
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Version | 2.0 |
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Created at | 2021-06-21 00:27:51 UTC |
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Updated at | 2021-06-30 00:18:18 UTC |
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NP-MRD ID | NP0042921 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | tricycloalternarene A |
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Provided By | JEOL Database |
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Description | CHEMBL2431878 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. tricycloalternarene A is found in Alternaria sp. JJY-32. It was first documented in 2013 (Zhang, G., et al.). Based on a literature review very few articles have been published on CHEMBL2431878. |
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Structure | [H]O[C@@]1([H])C2=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[C@]1(O2)[C@@]([H])(C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O4 |
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Average Mass | 348.4830 Da |
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Monoisotopic Mass | 348.23006 Da |
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IUPAC Name | (2S,2'S,5'S,7R)-2',7-dihydroxy-2'-methyl-5'-[(2S)-6-methylhept-5-en-2-yl]-4,5,6,7-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclopentane]-4-one |
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Traditional Name | (2S,2'S,5'S,7R)-2',7-dihydroxy-2'-methyl-5'-[(2S)-6-methylhept-5-en-2-yl]-3,5,6,7-tetrahydrospiro[1-benzofuran-2,1'-cyclopentane]-4-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C2=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[C@]1(O2)[C@@]([H])(C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1 |
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InChI Key | LWDAODLUJBKNKG-CTINQRGJSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Alternaria sp. JJY-32 | JEOL database | - Zhang, G., et al, J. Nat. Prod. 76, 1946 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Benzofuran
- Cyclohexenone
- Cyclic alcohol
- Dihydrofuran
- Tertiary alcohol
- Vinylogous ester
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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