| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:15:52 UTC |
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| Update Date | 2016-11-09 01:18:02 UTC |
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| Accession Number | CHEM025248 |
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| Identification |
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| Common Name | Gibberellin A94 |
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| Class | Small Molecule |
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| Description | Constituent of Triticum aestivum (wheat). Gibberellin A94 is found in wheat, cereals and cereal products, and common wheat. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| GA94 | HMDB | | 15-Hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylate | Generator |
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| Chemical Formula | C19H22O6 |
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| Average Molecular Mass | 346.374 g/mol |
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| Monoisotopic Mass | 346.142 g/mol |
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| CAS Registry Number | 188895-37-6 |
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| IUPAC Name | 15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid |
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| Traditional Name | 15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid |
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| SMILES | CC12C3OC3C(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O |
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| InChI Identifier | InChI=1S/C19H22O6/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(21)22)17(2,16(23)25-19)14-11(24-14)13(19)20/h8-14,20H,1,3-6H2,2H3,(H,21,22) |
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| InChI Key | GKOVHAGMHIIKFS-UHFFFAOYSA-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 | Not Available |
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| Substituents | Not Available |
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9424000000-78eca6f6d3f5e207a9ff | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-005l-8202900000-5285637d38b233cdae2f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6t-0009000000-a1180e5354264b15823d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gdj-0729000000-25ee5f92600f65627bc5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-4970000000-feace63ab06db0659741 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-4882c49da6360eebcd8d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-0039000000-3922efc00b7d96c63264 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3491000000-4ed8944182a31ad282ef | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0031365 |
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| FooDB ID | FDB003432 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00000294 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 85087490 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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