| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:59:04 UTC |
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| Update Date | 2016-11-09 01:19:06 UTC |
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| Accession Number | CHEM030557 |
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| Identification |
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| Common Name | Gibberellin A44 |
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| Class | Small Molecule |
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| Description | Found in Pisum sativum (pea), Spinacea oleracea (spinach), Triticum aestivum (wheat), Vicia faba and other plants |
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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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| 13-Hydroxygibberellin a15 | HMDB | | GA44 | HMDB | | Gibberellin a44 diacid | HMDB | | Gibberellin a44 open lactone | HMDB | | 5-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 | 346.417 g/mol |
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| Monoisotopic Mass | 346.178 g/mol |
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| CAS Registry Number | 36434-15-8 |
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| IUPAC Name | 5-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 | 5-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@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 |
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| InChI Identifier | InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 |
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| InChI Key | KSBJAONOPKRVRR-YTJHIPEWSA-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
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014u-3029000000-271bc05f6f1a8fae166c | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00c0-4000900000-9c48a7548b84d9366a9e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0019000000-e9ce31cac7fe3480670a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fc1-0369000000-759fa1036f4b8f894b97 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ll-2892000000-ade2ad66dd97bf42f2db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0019000000-3ebde437190125f728fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugj-0049000000-0a0268b7cbffcd5dd173 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0077-1493000000-24cbc567ec391ab1ce8f | 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 | HMDB0036901 |
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| FooDB ID | FDB015864 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00000044 |
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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 | 14464359 |
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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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