| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:13 UTC |
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| Update date | 2019-11-26 03:15:00 UTC |
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| Primary ID | FDB017647 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Gibberellin GA126 |
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| Description | Gibberellin GA126, also known as GA126, 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. Gibberellin GA126 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 357401-45-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C19H22O6 |
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| IUPAC name | 4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid |
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| InChI Identifier | InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22) |
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| InChI Key | KGTGZKSZLCTQNX-UHFFFAOYSA-N |
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| Isomeric SMILES | CC12CC=CC3(OC1=O)C1CC(O)C4(O)CC1(CC4=C)C(C23)C(O)=O |
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| Average Molecular Weight | 346.3744 |
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| Monoisotopic Molecular Weight | 346.141638436 |
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| Classification |
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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
- Tertiary alcohol
- Tetrahydrofuran
- 1,2-diol
- 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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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Gibberellin GA126, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zi0-3239000000-d183ccde3e45e9330bdc | Spectrum | | Predicted GC-MS | Gibberellin GA126, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fft-7130980000-73d49047effb56406940 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0019000000-e9cf394f7cef1983465f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ufs-0449000000-fe7bb02905d8700dcd7e | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001m-4982000000-04ba03c4770875795533 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0019000000-499d1978e46cf426cb58 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-0049000000-5e1663474eafa73e0f10 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-2191000000-76b6e340be01d861adfc | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB38314 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JFV13-I:KYQ61-K |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00007868 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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