| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:50:35 UTC |
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| Update Date | 2016-11-09 01:18:48 UTC |
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| Accession Number | CHEM028985 |
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| Identification |
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| Common Name | Gibberellin A58 |
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| Class | Small Molecule |
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| Description | Alkaloid from stem bark of Murraya koenigii (curryleaf tree). Clausine L is found in herbs and spices. |
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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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| 2-Methoxy-3-carbomethoxycarbazole | HMDB | | O-Methylmukonidine | HMDB | | GA58 | HMDB | | 4,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate | Generator |
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| Chemical Formula | C19H24O6 |
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| Average Molecular Mass | 348.390 g/mol |
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| Monoisotopic Mass | 348.157 g/mol |
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| CAS Registry Number | 77288-90-5 |
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| IUPAC Name | 4,12-dihydroxy-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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| Traditional Name | 4,12-dihydroxy-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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| SMILES | CC12C3C(C(O)=O)C45CC(C(O)CC4C3(CCC1O)OC2=O)C(=C)C5 |
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| InChI Identifier | InChI=1S/C19H24O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) |
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| InChI Key | VFOHPKBOIYTDJT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Carbazoles |
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| Direct Parent | Carbazoles |
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| Alternative Parents | |
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| Substituents | - Carbazole
- Indolecarboxylic acid
- Indolecarboxylic acid derivative
- O-methoxybenzoic acid or derivatives
- Indole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Methyl ester
- Pyrrole
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Azacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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 | splash10-0kai-5009000000-6681d3289255ce397469 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-004i-9510760000-2358e8c404b7a8c37784 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0019000000-3ca16854d8e49244f3e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01qi-0459000000-d2a5e5f146a00010dcc1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0019-3973000000-62d43753172e8b7cfeeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0019000000-4eeccb310308d12ab431 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ug1-0059000000-ffd7a1003ebd6533ea18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2392000000-afc541c6296f4be502a9 | 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 | HMDB0030215 |
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| FooDB ID | FDB002034 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00029986 |
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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 | 28285416 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 24898872 |
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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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