Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:08:01 UTC |
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Updated at | 2021-06-30 00:07:00 UTC |
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NP-MRD ID | NP0035784 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(7S,10E)-7,12-dihydroxydehydroartodomatuic acid |
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Provided By | JEOL Database |
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Description | CHEMBL1668337 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (+)-(7S,10E)-7,12-dihydroxydehydroartodomatuic acid is found in Aspergillus niger. It was first documented in 2011 (Fujiwara, M., et al.). Based on a literature review very few articles have been published on CHEMBL1668337. |
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Structure | [H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H] InChI=1S/C15H18O5/c1-10(9-16)7-13(17)8-15(2,20)12-5-3-11(4-6-12)14(18)19/h3-7,16,20H,8-9H2,1-2H3,(H,18,19)/b10-7+/t15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O5 |
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Average Mass | 278.3040 Da |
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Monoisotopic Mass | 278.11542 Da |
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IUPAC Name | 4-[(2S,5E)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid |
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Traditional Name | 4-[(2S,5E)-2,7-dihydroxy-6-methyl-4-oxohept-5-en-2-yl]benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C1=C([H])C([H])=C(C([H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H] |
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InChI Identifier | InChI=1S/C15H18O5/c1-10(9-16)7-13(17)8-15(2,20)12-5-3-11(4-6-12)14(18)19/h3-7,16,20H,8-9H2,1-2H3,(H,18,19)/b10-7+/t15-/m0/s1 |
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InChI Key | OOKUFYZVDOLCQH-VSGCLNPGSA-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, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-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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Aspergillus niger | JEOL database | - Fujiwara, M., et al, J. Nat. Prod. 74, 86 (2011)
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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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Benzoic acid or derivatives
- Benzoic acid
- Fatty alcohol
- Benzoyl
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Beta-hydroxy ketone
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Enone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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