Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:39 UTC |
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Update date | 2019-11-26 03:16:02 UTC |
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Primary ID | FDB018343 |
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Secondary Accession Numbers | - FDB015758
- FDB013747
- FDB013748
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Chemical Information |
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FooDB Name | 7alpha-7-Hydroxy-8(14),15-isopimaradien-18-oic acid |
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Description | (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, also known as 7a-7-hydroxy-8(14),15-isopimaradien-18-Oate or 2-hydroxy-4-(methoxymethyl)-6-propylnicotinonitrile, 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 (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid. |
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CAS Number | 23807-91-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H30O3 |
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IUPAC name | 7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
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InChI Identifier | InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23) |
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InChI Key | PLKOJNUQWAKPNC-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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Classification |
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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
- Pimarane diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-1974000000-09e57c66d126ae9fbfb1 | Spectrum | Predicted GC-MS | (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-5154900000-70cc69e2725dde3229d7 | Spectrum | Predicted GC-MS | (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-1049000000-1449a3350831192f1144 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgi-5194000000-373409af81123ce226e8 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9050000000-bc1e531e2967e0bb12b7 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-1049000000-1449a3350831192f1144 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgi-5194000000-373409af81123ce226e8 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9050000000-bc1e531e2967e0bb12b7 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0069000000-f99eb21894cef7a44bb5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0601-0093000000-119dd0f7a35b36a183ef | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-2091000000-3e782033f8eea325641d | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0069000000-f99eb21894cef7a44bb5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0601-0093000000-119dd0f7a35b36a183ef | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-2091000000-3e782033f8eea325641d | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019000000-35ea974dae7a54610672 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1096000000-9eb83ea28a321a96aba4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0098000000-c640fcc6ffc10215325c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xu-1591000000-61c9366675d684e97cf5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0l06-9660000000-a71ba84b5f0fdd83d74e | 2021-09-22 | View Spectrum |
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NMR | 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 | 14864259 |
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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 | HMDB35116 |
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CRC / DFC (Dictionary of Food Compounds) ID | LJR70-B:LJR71-C |
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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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