Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:04:55 UTC |
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Update Date | 2022-03-07 02:55:31 UTC |
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HMDB ID | HMDB0037824 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7,13-Eperudien-15-oic acid |
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Description | 7,13-Eperudien-15-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 7,13-Eperudien-15-oic acid. |
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Structure | C\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C\C(O)=O InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,13,16-17H,6-7,9-12H2,1-5H3,(H,21,22)/b14-13- |
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Synonyms | Value | Source |
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7,13-Eperudien-15-Oate | Generator | 7,13-Eperuadien-15-Oic acid | HMDB | (2Z)-5-(2,5,5,8a-Tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoate | Generator |
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Chemical Formula | C20H32O2 |
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Average Molecular Weight | 304.4669 |
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Monoisotopic Molecular Weight | 304.240230268 |
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IUPAC Name | (2Z)-5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoic acid |
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Traditional Name | (2Z)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid |
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CAS Registry Number | 14022-43-6 |
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SMILES | C\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C\C(O)=O |
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InChI Identifier | InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,13,16-17H,6-7,9-12H2,1-5H3,(H,21,22)/b14-13- |
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InChI Key | YUYHINCTHBQFIT-YPKPFQOOSA-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 | - Labdane diterpenoid
- Diterpenoid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 7,13-Eperudien-15-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-3390000000-6d06a199b9b668701167 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,13-Eperudien-15-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-03k9-6549000000-a9a93651bcd5b9a518df | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,13-Eperudien-15-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 - 7,13-Eperudien-15-oic acid 10V, Positive-QTOF | splash10-0a4i-0093000000-05c0b1b52d8c4890fb6d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 20V, Positive-QTOF | splash10-0a4m-2290000000-213577e5edbb3437f6dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 40V, Positive-QTOF | splash10-0f76-7950000000-cdd64243c9a2c04f1410 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 10V, Negative-QTOF | splash10-0zfr-0069000000-8b995042be241e10666a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 20V, Negative-QTOF | splash10-0zfr-1096000000-c8c1f262a0cf2a8218a1 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 40V, Negative-QTOF | splash10-052f-3090000000-3bb1f2ee4f89a984a67d | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 10V, Positive-QTOF | splash10-0a4i-1092000000-9bd09c5230ce8b280eb2 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 20V, Positive-QTOF | splash10-001i-7950000000-cc92e6f104372e6c56c1 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 40V, Positive-QTOF | splash10-06ei-9400000000-599c7e49303372f671dd | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 10V, Negative-QTOF | splash10-0a4i-0092000000-bead95a308bc3089ca8a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 20V, Negative-QTOF | splash10-0a4i-0091000000-d94e61f245bc97b1187d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,13-Eperudien-15-oic acid 40V, Negative-QTOF | splash10-001i-8192000000-5d93e4a0d07edaf638eb | 2021-09-25 | Wishart Lab | View Spectrum |
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