| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:55:03 UTC |
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| Updated at | 2022-09-08 23:55:03 UTC |
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| NP-MRD ID | NP0275990 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,4s,5s,7s,8r,9s,10r,11s,12s)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid |
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| Description | 138703-93-2 Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. (1r,2r,4s,5s,7s,8r,9s,10r,11s,12s)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid is found in Prunus cerasus and Prunus persica. 138703-93-2 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,16-,17-,18+,19-/m1/s1 |
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| Synonyms | | Value | Source |
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| GA86 | HMDB | | Gibberellin A86 | HMDB |
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| Chemical Formula | C19H24O8 |
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| Average Mass | 380.3930 Da |
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| Monoisotopic Mass | 380.14712 Da |
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| IUPAC Name | (1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid |
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| Traditional Name | (1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O |
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| InChI Identifier | InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,16-,17-,18+,19-/m1/s1 |
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| InChI Key | JMGSTZUVIHCAAA-VXURTKDUSA-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 c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. |
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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 | Diterpenoids |
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| Direct Parent | C19-gibberellin 6-carboxylic acids |
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| Alternative Parents | |
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| Substituents | - 20-norgibberellane-6-carboxylic acid
- Diterpene lactone
- Caprolactone
- Oxepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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