Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:37:11 UTC |
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Update Date | 2022-03-07 02:54:34 UTC |
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HMDB ID | HMDB0035609 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gibberellin A68 |
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Description | Gibberellin A68, also known as GA68, 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. Based on a literature review a small amount of articles have been published on Gibberellin A68. |
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Structure | [H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1 |
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Synonyms | Value | Source |
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(1S,2S,4AR,4BR,7R,9R,9ar,10S,10ar)-2,9-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid | ChEBI | ent-3alpha,10beta,15alpha-Trihydroxy-20-norgibberella-1,16-diene-7,19-dioic acid 19,10-lactone | ChEBI | (1S,2S,4AR,4BR,7R,9R,9ar,10S,10ar)-2,9-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate | Generator | ent-3a,10b,15a-Trihydroxy-20-norgibberella-1,16-diene-7,19-dioate 19,10-lactone | Generator | ent-3a,10b,15a-Trihydroxy-20-norgibberella-1,16-diene-7,19-dioic acid 19,10-lactone | Generator | ent-3alpha,10beta,15alpha-Trihydroxy-20-norgibberella-1,16-diene-7,19-dioate 19,10-lactone | Generator | ent-3Α,10β,15α-trihydroxy-20-norgibberella-1,16-diene-7,19-dioate 19,10-lactone | Generator | ent-3Α,10β,15α-trihydroxy-20-norgibberella-1,16-diene-7,19-dioic acid 19,10-lactone | Generator | GA68 | HMDB | Gibberellin A68 | HMDB |
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Chemical Formula | C19H22O6 |
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Average Molecular Weight | 346.379 |
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Monoisotopic Molecular Weight | 346.141638428 |
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IUPAC Name | (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid |
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Traditional Name | (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid |
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CAS Registry Number | 71177-41-8 |
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SMILES | [H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O |
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InChI Identifier | InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1 |
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InChI Key | ZKSDYVWXHSIQFM-ZUJRJSPDSA-N |
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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
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gibberellin A68,1TMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C | 2725.8 | Semi standard non polar | 33892256 | Gibberellin A68,1TMS,isomer #2 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O | 2677.3 | Semi standard non polar | 33892256 | Gibberellin A68,1TMS,isomer #3 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O | 2718.6 | Semi standard non polar | 33892256 | Gibberellin A68,2TMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C | 2755.7 | Semi standard non polar | 33892256 | Gibberellin A68,2TMS,isomer #2 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C | 2717.2 | Semi standard non polar | 33892256 | Gibberellin A68,2TMS,isomer #3 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O | 2718.2 | Semi standard non polar | 33892256 | Gibberellin A68,3TMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C | 2743.9 | Semi standard non polar | 33892256 | Gibberellin A68,1TBDMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 2923.9 | Semi standard non polar | 33892256 | Gibberellin A68,1TBDMS,isomer #2 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O | 2907.2 | Semi standard non polar | 33892256 | Gibberellin A68,1TBDMS,isomer #3 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O | 2925.3 | Semi standard non polar | 33892256 | Gibberellin A68,2TBDMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 3162.3 | Semi standard non polar | 33892256 | Gibberellin A68,2TBDMS,isomer #2 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 3137.8 | Semi standard non polar | 33892256 | Gibberellin A68,2TBDMS,isomer #3 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O | 3157.9 | Semi standard non polar | 33892256 | Gibberellin A68,3TBDMS,isomer #1 | C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@]3(C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 3366.7 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A68 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 10V, Positive-QTOF | splash10-0002-0009000000-33e3ff7928b621a4a623 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 20V, Positive-QTOF | splash10-0002-0059000000-1fad0b728d6e4bb489cf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 40V, Positive-QTOF | splash10-014l-0397000000-54ea2c16969b778e5dcd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 10V, Negative-QTOF | splash10-0002-0009000000-4596b1ec701d08b3219b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 20V, Negative-QTOF | splash10-0002-0009000000-779a82d105ba493b6ec9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A68 40V, Negative-QTOF | splash10-0006-3629000000-607b0fd7d5eb11285b28 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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