Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:15:04 UTC |
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Update Date | 2022-03-07 02:56:19 UTC |
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HMDB ID | HMDB0039716 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid |
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Description | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid. |
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Structure | CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1O InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23) |
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Synonyms | Value | Source |
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12a-12-Hydroxy-7,13-abietadien-18-Oate | Generator | 12a-12-Hydroxy-7,13-abietadien-18-Oic acid | Generator | 12alpha-12-Hydroxy-7,13-abietadien-18-Oate | Generator | 12Α-12-hydroxy-7,13-abietadien-18-Oate | Generator | 12Α-12-hydroxy-7,13-abietadien-18-Oic acid | Generator | 6-Hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate | HMDB |
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Chemical Formula | C20H30O3 |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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IUPAC Name | 6-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid |
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Traditional Name | 6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
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CAS Registry Number | 3484-61-5 |
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SMILES | CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1O |
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InChI Identifier | InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23) |
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InChI Key | DYNISIGUMYFVJW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,1TMS,isomer #1 | CC(C)C1=CC2=CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1O | 2594.5 | Semi standard non polar | 33892256 | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,1TMS,isomer #2 | CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1O[Si](C)(C)C | 2734.3 | Semi standard non polar | 33892256 | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,2TMS,isomer #1 | CC(C)C1=CC2=CCC3C(C)(C(=O)O[Si](C)(C)C)CCCC3(C)C2CC1O[Si](C)(C)C | 2631.0 | Semi standard non polar | 33892256 | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,1TBDMS,isomer #1 | CC(C)C1=CC2=CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1O | 2882.9 | Semi standard non polar | 33892256 | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,1TBDMS,isomer #2 | CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1O[Si](C)(C)C(C)(C)C | 2973.9 | Semi standard non polar | 33892256 | 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid,2TBDMS,isomer #1 | CC(C)C1=CC2=CCC3C(C)(C(=O)O[Si](C)(C)C(C)(C)C)CCCC3(C)C2CC1O[Si](C)(C)C(C)(C)C | 3142.4 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0293000000-4200ef95fee5bd7b23fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0092-6056900000-a222a3dbd5c29194dfbc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 10V, Positive-QTOF | splash10-0uxr-0059000000-dc6b970161db2f6b6ce0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 20V, Positive-QTOF | splash10-0pir-1193000000-3df9d9610520ada665ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 40V, Positive-QTOF | splash10-00ku-2950000000-2beeb3cd4af8fe1feb24 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 10V, Negative-QTOF | splash10-014i-0069000000-ff95f06d050be29f0585 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 20V, Negative-QTOF | splash10-06di-0093000000-787c045cf1ec7607fa3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 40V, Negative-QTOF | splash10-0ab9-1091000000-568f1bb760d9d3285cfc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 10V, Negative-QTOF | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 20V, Negative-QTOF | splash10-014i-0039000000-b90f2d4ab6f2bcb687ee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 40V, Negative-QTOF | splash10-00lg-2092000000-a14ccd9e0c63f8bab033 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 10V, Positive-QTOF | splash10-01b9-0097000000-afb143c13652c151b365 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 20V, Positive-QTOF | splash10-0q2a-0091000000-55b97dd7a14931e5e837 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid 40V, Positive-QTOF | splash10-060r-3930000000-4840a56898055317cf58 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019352 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 254332 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 288368 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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.
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