Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 02:03:07 UTC |
---|
Update Date | 2021-09-24 02:03:07 UTC |
---|
HMDB ID | HMDB0303458 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Gibberellin A29 |
---|
Description | Gibberellin a81, also known as 2-epi-gibberellin a29 or ga81, is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a81 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a81 can be found in a number of food items such as citrus, garden tomato (variety), common pea, and sweet orange, which makes gibberellin a81 a potential biomarker for the consumption of these food products. |
---|
Structure | CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) |
---|
Synonyms | Value | Source |
---|
(2E,6Z)-2,6-Nonadien-1-yl acetic acid | Generator | (2E,6Z)-Nona-2,6-dienyl acetate | HMDB | 1-Acetate(2E,6Z)-2,6-nonadien-1-ol | HMDB | 2(e)-6(e)-Nonadienyl acetate | HMDB | 2-trans-6-cis-Nonadienyl acetate | HMDB | Acetate(2E,6Z)-2,6-nonadien-1-ol | HMDB | Acetate(e,Z)-2,6-nonadien-1-ol | HMDB | FEMA 3952 | HMDB | Nonadienyl acetate | HMDB | trans,cis-2,6-Nonadienyl acetate | HMDB | trans-2,cis-6-Nonadienyl acetate | HMDB | trans-2-cis-6-Nonadienyl acetate | HMDB | 2-Epi-gibberellin a29 | HMDB | GA81 | HMDB | 5,13-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate | Generator |
|
---|
Chemical Formula | C19H24O6 |
---|
Average Molecular Weight | 348.3903 |
---|
Monoisotopic Molecular Weight | 348.1572885 |
---|
IUPAC Name | 5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid |
---|
Traditional Name | 5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O |
---|
InChI Identifier | InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) |
---|
InChI Key | BKBYHSYZKIAJDA-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohol esters |
---|
Direct Parent | Fatty alcohol esters |
---|
Alternative Parents | |
---|
Substituents | - Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A29 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-6119000000-b66b12be560176c20b1c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A29 GC-MS (3 TMS) - 70eV, Positive | splash10-004i-7310690000-6b2c60e5691b87cccf1a | 2017-10-06 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF | splash10-01q9-0019000000-505a26bb388e571558ed | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF | splash10-01qi-0249000000-c882852af4f3d7d8e2d8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF | splash10-000i-2693000000-8ecf0c459a531ed5cae2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF | splash10-0f6t-0019000000-adc70e869704e6acf343 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF | splash10-0f9j-0049000000-dcd7c9a6c38b5dbeaa16 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF | splash10-0a4i-1291000000-0f21164566f28fe57bd2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF | splash10-01q9-0019000000-505a26bb388e571558ed | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF | splash10-01qi-0249000000-c882852af4f3d7d8e2d8 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF | splash10-000i-2693000000-8ecf0c459a531ed5cae2 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF | splash10-0f6t-0019000000-adc70e869704e6acf343 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF | splash10-0f9j-0049000000-dcd7c9a6c38b5dbeaa16 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF | splash10-0a4i-1291000000-0f21164566f28fe57bd2 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Positive-QTOF | splash10-0002-0009000000-c03d5bd00243946773e5 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Positive-QTOF | splash10-0uds-0039000000-b57385d3ca97cc69450d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Positive-QTOF | splash10-052b-0319000000-159a531bdf4d37b2d47c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 10V, Negative-QTOF | splash10-0002-0009000000-920d3a938afe0bb10527 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 20V, Negative-QTOF | splash10-0002-0009000000-bb53763d72d2fa449a91 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A29 40V, Negative-QTOF | splash10-0k9g-5429000000-8f0ac78f426612e053b3 | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|