Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:10:55 UTC |
---|
Update Date | 2022-03-07 02:56:40 UTC |
---|
HMDB ID | HMDB0040619 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Piperoic acid |
---|
Description | Piperoic acid, also known as piperoate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Piperoic acid. |
---|
Structure | CC(C)=CCC\C(C)=C/CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9-,17-11+ |
---|
Synonyms | Value | Source |
---|
Piperoate | Generator | 3,4-Dihydroxy-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzoic acid, 9ci | HMDB | 3,4-Dihydroxy-5-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate | Generator |
|
---|
Chemical Formula | C22H30O4 |
---|
Average Molecular Weight | 358.4712 |
---|
Monoisotopic Molecular Weight | 358.214409448 |
---|
IUPAC Name | 3,4-dihydroxy-5-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid |
---|
Traditional Name | 3,4-dihydroxy-5-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid |
---|
CAS Registry Number | 110979-04-9 |
---|
SMILES | CC(C)=CCC\C(C)=C/CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9-,17-11+ |
---|
InChI Key | VWHKYMBCXCSQEZ-KKYJLSSQSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0041 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Piperoic acid,1TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O | 2996.4 | Semi standard non polar | 33892256 | Piperoic acid,1TMS,isomer #2 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O)=C1O[Si](C)(C)C | 3012.7 | Semi standard non polar | 33892256 | Piperoic acid,1TMS,isomer #3 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1O | 2980.1 | Semi standard non polar | 33892256 | Piperoic acid,2TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O | 2912.9 | Semi standard non polar | 33892256 | Piperoic acid,2TMS,isomer #2 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2963.9 | Semi standard non polar | 33892256 | Piperoic acid,2TMS,isomer #3 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C | 2892.6 | Semi standard non polar | 33892256 | Piperoic acid,3TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2888.0 | Semi standard non polar | 33892256 | Piperoic acid,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 3248.4 | Semi standard non polar | 33892256 | Piperoic acid,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 3254.8 | Semi standard non polar | 33892256 | Piperoic acid,1TBDMS,isomer #3 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O | 3244.1 | Semi standard non polar | 33892256 | Piperoic acid,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 3385.0 | Semi standard non polar | 33892256 | Piperoic acid,2TBDMS,isomer #2 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3428.1 | Semi standard non polar | 33892256 | Piperoic acid,2TBDMS,isomer #3 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 3362.6 | Semi standard non polar | 33892256 | Piperoic acid,3TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC/C(C)=C/CC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 3525.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Piperoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-052u-4794000000-614f946a414526282fa6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperoic acid GC-MS (3 TMS) - 70eV, Positive | splash10-0bti-3200490000-eb06b56b5bd31050dd8e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperoic 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 10V, Positive-QTOF | splash10-0a4l-0209000000-de9d26ec5270b0ed631c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 20V, Positive-QTOF | splash10-07i6-3915000000-f291a2e4d7f9663999d5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 40V, Positive-QTOF | splash10-0axr-6971000000-bf23c20da4f866ce9332 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 10V, Negative-QTOF | splash10-0a4i-0009000000-7260f36534ba6c117207 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 20V, Negative-QTOF | splash10-08fr-0009000000-c255cefe5c508b4f87da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 40V, Negative-QTOF | splash10-0a4j-1693000000-19dc8e37b5b5e30464db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 10V, Negative-QTOF | splash10-0a4i-0009000000-2f03955460468a98f0cb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 20V, Negative-QTOF | splash10-0avi-0915000000-485c74686f00f247eddc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 40V, Negative-QTOF | splash10-00di-0940000000-af9921e98940f228e995 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 10V, Positive-QTOF | splash10-0a4i-1339000000-f04e5ab3471be6946af6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 20V, Positive-QTOF | splash10-0gb9-1920000000-7f9af0dc095d3710c8ec | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperoic acid 40V, Positive-QTOF | splash10-06di-0900000000-8f05e1b9ef363780f02a | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|