Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:40:55 UTC |
---|
Update Date | 2022-03-07 02:52:49 UTC |
---|
HMDB ID | HMDB0031095 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Gibberellin A108 |
---|
Description | Gibberellin A108, also known as GA108, 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. Gibberellin A108 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC12CCCC3(OC1=O)C2C(C(O)=O)C12CC4CC(O)C31C2C4=C InChI=1S/C19H22O5/c1-8-9-6-10(20)19-12(8)17(19,7-9)11(14(21)22)13-16(2)4-3-5-18(13,19)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22) |
---|
Synonyms | Value | Source |
---|
GA108 | HMDB | 3-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylate | Generator |
|
---|
Chemical Formula | C19H22O5 |
---|
Average Molecular Weight | 330.375 |
---|
Monoisotopic Molecular Weight | 330.146723814 |
---|
IUPAC Name | 3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid |
---|
Traditional Name | 3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC12CCCC3(OC1=O)C2C(C(O)=O)C12CC4CC(O)C31C2C4=C |
---|
InChI Identifier | InChI=1S/C19H22O5/c1-8-9-6-10(20)19-12(8)17(19,7-9)11(14(21)22)13-16(2)4-3-5-18(13,19)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22) |
---|
InChI Key | APBPHWLOGNJBLH-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | C19-gibberellin 6-carboxylic acids |
---|
Alternative Parents | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Gibberellin A108,1TMS,isomer #1 | C=C1C2CC(O)C34C1C3(C2)C(C(=O)O[Si](C)(C)C)C1C2(C)CCCC14OC2=O | 2525.0 | Semi standard non polar | 33892256 | Gibberellin A108,1TMS,isomer #2 | C=C1C2CC(O[Si](C)(C)C)C34C1C3(C2)C(C(=O)O)C1C2(C)CCCC14OC2=O | 2605.4 | Semi standard non polar | 33892256 | Gibberellin A108,2TMS,isomer #1 | C=C1C2CC(O[Si](C)(C)C)C34C1C3(C2)C(C(=O)O[Si](C)(C)C)C1C2(C)CCCC14OC2=O | 2548.8 | Semi standard non polar | 33892256 | Gibberellin A108,1TBDMS,isomer #1 | C=C1C2CC(O)C34C1C3(C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C1C2(C)CCCC14OC2=O | 2777.8 | Semi standard non polar | 33892256 | Gibberellin A108,1TBDMS,isomer #2 | C=C1C2CC(O[Si](C)(C)C(C)(C)C)C34C1C3(C2)C(C(=O)O)C1C2(C)CCCC14OC2=O | 2841.2 | Semi standard non polar | 33892256 | Gibberellin A108,2TBDMS,isomer #1 | C=C1C2CC(O[Si](C)(C)C(C)(C)C)C34C1C3(C2)C(C(=O)O[Si](C)(C)C(C)(C)C)C1C2(C)CCCC14OC2=O | 3044.9 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A108 GC-MS (Non-derivatized) - 70eV, Positive | splash10-003f-6942000000-24a70f58bc24282fffd7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A108 GC-MS (2 TMS) - 70eV, Positive | splash10-00tf-9313600000-a8c06dd14fe26c12fc1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A108 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gibberellin A108 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 A108 10V, Positive-QTOF | splash10-03e9-0059000000-790c5880bd3503f71b14 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 20V, Positive-QTOF | splash10-03y0-0594000000-c8e659ac1cd2c64e4f84 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 40V, Positive-QTOF | splash10-02cr-0920000000-4bb7402696a3e65dbdb4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 10V, Negative-QTOF | splash10-004r-0069000000-e969d62a9bcd61651a3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 20V, Negative-QTOF | splash10-00n0-0094000000-c3383e40017eb4b2666b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 40V, Negative-QTOF | splash10-0uem-1890000000-4bac6e413accd9025fab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 10V, Positive-QTOF | splash10-001i-0009000000-7bcd604ea5b6d1abec26 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 20V, Positive-QTOF | splash10-0019-0946000000-a0248271ae8d0c8917bd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 40V, Positive-QTOF | splash10-0159-0926000000-56e7aaab3c2186880a3f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 10V, Negative-QTOF | splash10-004i-0009000000-03756f3a12ccb920c889 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 20V, Negative-QTOF | splash10-004i-0029000000-f9d0665c6ad6beb0b805 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gibberellin A108 40V, Negative-QTOF | splash10-004i-0419000000-fe50cd592fd3beea4ab2 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|