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 00:37:25 UTC |
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Update Date | 2022-03-07 02:56:07 UTC |
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HMDB ID | HMDB0039241 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pisumic acid |
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Description | Pisumic acid, also known as pisumate, belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Based on a literature review a small amount of articles have been published on Pisumic acid. |
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Structure | C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ |
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Synonyms | Value | Source |
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Pisumate | Generator | (2E,4E)-5-[1,4-Dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate | HMDB |
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Chemical Formula | C15H22O5 |
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Average Molecular Weight | 282.3322 |
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Monoisotopic Molecular Weight | 282.146723814 |
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IUPAC Name | (2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
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Traditional Name | (2E,4E)-5-[1,4-dihydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)CO)=C/C(O)=O |
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InChI Identifier | InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ |
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InChI Key | GBHKILLDPRFXNU-UMCKCUICSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. |
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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 | Sesquiterpenoids |
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Direct Parent | Abscisic acids and derivatives |
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Alternative Parents | |
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Substituents | - Abscisic acid
- Medium-chain fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Primary alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Pisumic acid,1TMS,isomer #1 | CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2538.0 | Semi standard non polar | 33892256 | Pisumic acid,1TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O | 2498.0 | Semi standard non polar | 33892256 | Pisumic acid,1TMS,isomer #3 | CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O | 2500.6 | Semi standard non polar | 33892256 | Pisumic acid,1TMS,isomer #4 | CC1=CC(O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2526.6 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2489.6 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #2 | CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2507.6 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #3 | CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2541.8 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #4 | CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O | 2465.5 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #5 | CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2508.5 | Semi standard non polar | 33892256 | Pisumic acid,2TMS,isomer #6 | CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2510.0 | Semi standard non polar | 33892256 | Pisumic acid,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2459.5 | Semi standard non polar | 33892256 | Pisumic acid,3TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2519.5 | Semi standard non polar | 33892256 | Pisumic acid,3TMS,isomer #3 | CC1=CC(O)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2500.9 | Semi standard non polar | 33892256 | Pisumic acid,3TMS,isomer #4 | CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2486.8 | Semi standard non polar | 33892256 | Pisumic acid,4TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)CC(C)(CO[Si](C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2454.2 | Semi standard non polar | 33892256 | Pisumic acid,1TBDMS,isomer #1 | CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 2786.8 | Semi standard non polar | 33892256 | Pisumic acid,1TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O | 2774.5 | Semi standard non polar | 33892256 | Pisumic acid,1TBDMS,isomer #3 | CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O | 2757.2 | Semi standard non polar | 33892256 | Pisumic acid,1TBDMS,isomer #4 | CC1=CC(O)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 2782.9 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 2974.8 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #2 | CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 2974.3 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #3 | CC1=CC(O)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3004.7 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #4 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O | 2981.4 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #5 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 3004.1 | Semi standard non polar | 33892256 | Pisumic acid,2TBDMS,isomer #6 | CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 3013.7 | Semi standard non polar | 33892256 | Pisumic acid,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 3176.5 | Semi standard non polar | 33892256 | Pisumic acid,3TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3191.8 | Semi standard non polar | 33892256 | Pisumic acid,3TBDMS,isomer #3 | CC1=CC(O)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3181.1 | Semi standard non polar | 33892256 | Pisumic acid,3TBDMS,isomer #4 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 3202.3 | Semi standard non polar | 33892256 | Pisumic acid,4TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(CO[Si](C)(C)C(C)(C)C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3360.3 | 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 - Pisumic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-014r-7590000000-499b31d9b20338da961c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pisumic acid GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-5302690000-518a08bda8ac29b1737e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pisumic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pisumic 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 - Pisumic acid 10V, Positive-QTOF | splash10-014j-0090000000-eeb37e6ec229eaf6b298 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Positive-QTOF | splash10-0lka-0190000000-2dafda99568826ae3675 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Positive-QTOF | splash10-0q2l-8960000000-0d9d76948fa435a769ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Negative-QTOF | splash10-001i-0190000000-8530a35d80b70cee0b29 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Negative-QTOF | splash10-02ai-0190000000-808eb97e7df5dad57be2 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Negative-QTOF | splash10-0a4r-3590000000-c5d419c65ab95d9fe386 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Negative-QTOF | splash10-00kr-0090000000-e6f308a5d543f2194ffa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Negative-QTOF | splash10-0670-3890000000-8c677c3e22d155b08bfe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Negative-QTOF | splash10-0q39-4690000000-9b80c017ec62d2267fd7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 10V, Positive-QTOF | splash10-014j-0090000000-c69c10e4095b19512f6f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 20V, Positive-QTOF | splash10-0uxs-1590000000-061145f4a4288c5ad9bb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pisumic acid 40V, Positive-QTOF | splash10-00lf-9320000000-ea61b43a4f20b131e0bc | 2021-09-25 | Wishart Lab | View Spectrum |
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