Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:33:33 UTC |
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Updated at | 2022-06-29 19:33:34 UTC |
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NP-MRD ID | NP0138963 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ginkgolic acid C17:1 |
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Description | 2-(10-Heptadecenyl)-6-hydroxybenzoic acid, also known as (e)-heptadec-15-en-8-yl 2-hydroxybenzoate or 6-(10-heptadecenyl)salicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-(10-Heptadecenyl)-6-hydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-(10-Heptadecenyl)-6-hydroxybenzoic acid has been detected, but not quantified in, fats and oils. Ginkgolic acid C17:1 is found in Ginkgo biloba, Knema laurina and Spondias mombin. This could make 2-(10-heptadecenyl)-6-hydroxybenzoic acid a potential biomarker for the consumption of these foods. |
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Structure | CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- |
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Synonyms | Value | Source |
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2-(10-Heptadecenyl)-6-hydroxybenzoate | Generator | (e)-Heptadec-15-en-8-yl 2-hydroxybenzoate | HMDB | 2-(10-Heptadecenyl)-6-hydroxybenzoic acid, 9ci | HMDB | 6-(10-Heptadecenyl)salicylic acid | HMDB | [(e)-Heptadec-15-en-8-yl] 2-hydroxybenzoate | HMDB | 2-[(10Z)-Heptadec-10-en-1-yl]-6-hydroxybenzoate | Generator |
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Chemical Formula | C24H38O3 |
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Average Mass | 374.5567 Da |
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Monoisotopic Mass | 374.28210 Da |
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IUPAC Name | 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid |
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Traditional Name | 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1 |
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InChI Identifier | InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- |
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InChI Key | MBYNDKVOZOAOIS-FPLPWBNLSA-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 salicylic acids. These are ortho-hydroxylated benzoic acids. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Salicylic acids |
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Alternative Parents | |
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Substituents | - Salicylic acid
- Benzoic acid
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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