| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:58:35 UTC |
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| Update Date | 2016-11-09 01:19:05 UTC |
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| Accession Number | CHEM030548 |
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| Identification |
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| Common Name | Gibberellin A64 |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| (1S,2R,5S,7S,8S,9R,10R,11R)-7-Hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1,.0,.0,]octadecane-9-carboxylate | Generator | | (1S,2R,5S,7S,8S,9R,10R,11R)-7-Hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate | Generator |
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| Chemical Formula | C20H26O5 |
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| Average Molecular Mass | 346.423 g/mol |
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| Monoisotopic Mass | 346.178 g/mol |
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| CAS Registry Number | 73208-09-0 |
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| IUPAC Name | (1S,2R,5S,7S,8S,9R,10R,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid |
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| Traditional Name | (1S,2R,5S,7S,8S,9R,10R,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid |
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| SMILES | [H][C@]12C[C@]3([C@@]([H])(O)C1=C)[C@]([H])(CC2)[C@]12CCC[C@@](C)(C(=O)OC1)[C@]2([H])[C@@]3([H])C(O)=O |
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| InChI Identifier | InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18+,19-,20-/m0/s1 |
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| InChI Key | MJFVMFNFTCKAEV-JDHXKVMMSA-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
- Delta_valerolactone
- Delta valerolactone
- Oxane
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0029000000-c3b43eea6a6f3f5993f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gz9-0269000000-61ed51baf644de389077 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-3392000000-0738e61288cf224f9d8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0019000000-652e2bdff0fc61f76756 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uea-0049000000-34ddca0527831239765f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3952000000-a1a4997683aa64b7b4a9 | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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