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 01:10:22 UTC |
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Update Date | 2023-02-21 17:27:03 UTC |
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HMDB ID | HMDB0039643 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid |
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Description | 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid. |
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Structure | CC(CCC(O)=O)C1=CC=C(C)C=C1 InChI=1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14) |
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Synonyms | Value | Source |
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11,12,13-Trinor-1,3,5-bisabolatrien-10-Oate | Generator | 4-P-Tolylpentanoic acid | HMDB | dihydro-a-Norcurcumenic acid | HMDB | g,4-Dimethylbenzenebutanoic acid | HMDB | 4-(4-Methylphenyl)pentanoate | Generator |
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Chemical Formula | C12H16O2 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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IUPAC Name | 4-(4-methylphenyl)pentanoic acid |
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Traditional Name | 4-(4-methylphenyl)pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(O)=O)C1=CC=C(C)C=C1 |
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InChI Identifier | InChI=1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14) |
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InChI Key | WSXBHPNNXXHZAP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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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 | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid | CC(CCC(O)=O)C1=CC=C(C)C=C1 | 2799.3 | Standard polar | 33892256 | 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid | CC(CCC(O)=O)C1=CC=C(C)C=C1 | 1555.7 | Standard non polar | 33892256 | 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid | CC(CCC(O)=O)C1=CC=C(C)C=C1 | 1618.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid,1TMS,isomer #1 | CC1=CC=C(C(C)CCC(=O)O[Si](C)(C)C)C=C1 | 1652.2 | Semi standard non polar | 33892256 | 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid,1TBDMS,isomer #1 | CC1=CC=C(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 1884.3 | Semi standard non polar | 33892256 |
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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 - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-4900000000-5605f54134e42ccf3ae1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid GC-MS (1 TMS) - 70eV, Positive | splash10-01dj-8920000000-f3ab0e2036f5d9e222e2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-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 - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Positive-QTOF | splash10-004i-0900000000-b60cd30c3126a2c355f2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Positive-QTOF | splash10-004m-2900000000-0920a7a200d0604d99fd | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Positive-QTOF | splash10-05o0-6900000000-8fb51dc74474e11e8d69 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Negative-QTOF | splash10-0006-0900000000-98d9af66f7de24a5f3e6 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Negative-QTOF | splash10-006y-1900000000-63249eb544aeca791d92 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Negative-QTOF | splash10-0a4l-9600000000-29ad514043f65b16beeb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Negative-QTOF | splash10-00dl-0900000000-94f6914a5a506451a471 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Negative-QTOF | splash10-00kf-3900000000-01cd930bc42d6afd0d4f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Negative-QTOF | splash10-0006-9200000000-a57b67a3d7fd53f15694 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Positive-QTOF | splash10-001l-3900000000-710a9172b99dda2a79bf | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Positive-QTOF | splash10-0006-9400000000-f9a605b01f9a510334f1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Positive-QTOF | splash10-0006-9500000000-56525048825f8f826d94 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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