| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 18:56:14 UTC |
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| Update date | 2019-11-26 03:21:40 UTC |
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| Primary ID | FDB030273 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 16α, 17-epoxy gibberellin A12 |
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| Description | 16α, 17-epoxy gibberellin a12 is also known as 16α, 17-epoxy ga12. 16α, 17-epoxy gibberellin a12 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16α, 17-epoxy gibberellin a12 can be found in a number of food items such as brassicas, cereals and cereal products, rosemary, and custard apple, which makes 16α, 17-epoxy gibberellin a12 a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H26O5 |
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| IUPAC name | (1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate |
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| InChI Identifier | InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1 |
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| InChI Key | HURSLIFUDKOZCY-OSBQAZNLSA-L |
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| Isomeric SMILES | [H][C@@]12C[C@@]3(C[C@]11CO1)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O |
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| Average Molecular Weight | 346.424 |
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| Monoisotopic Molecular Weight | 346.179121097 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-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 | C20-gibberellin 6-carboxylic acids |
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| Alternative Parents | |
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| Substituents | - Gibberellane-6-carboxylic acid
- Dicarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic anion
- 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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| Ontology | No ontology term |
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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 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | Not Available |
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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 | |
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