Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 00:36:32 UTC |
---|
Update Date | 2022-03-07 02:56:07 UTC |
---|
HMDB ID | HMDB0039226 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid |
---|
Description | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid has been detected, but not quantified in, fats and oils. This could make (Z)-2,4-dihydroxy-6-(8-pentadecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid. |
---|
Structure | CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+ |
---|
Synonyms | Value | Source |
---|
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoate | Generator | 1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)-benzene | HMDB | 1-(8-Methoxy-4,8-dimethylnonyl)-4-(1-methylethyl)benzene | HMDB | pro-Drone | HMDB | 2,4-Dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoate | Generator |
|
---|
Chemical Formula | C22H34O4 |
---|
Average Molecular Weight | 362.503 |
---|
Monoisotopic Molecular Weight | 362.245709576 |
---|
IUPAC Name | 2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid |
---|
Traditional Name | 2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid |
---|
CAS Registry Number | 62071-06-1 |
---|
SMILES | CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O |
---|
InChI Identifier | InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+ |
---|
InChI Key | ACSAQPSTIMIXGH-BQYQJAHWSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Hydroxybenzoic acid derivatives |
---|
Alternative Parents | |
---|
Substituents | - Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Salicylic acid
- Salicylic acid or derivatives
- Benzoic acid
- Benzoyl
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
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 | Not Available | Not Available | 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 |
---|
(Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O | 3018.8 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #2 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O | 3047.6 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TMS,isomer #3 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[Si](C)(C)C | 2994.1 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O | 3020.0 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #2 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)O[Si](C)(C)C | 2937.6 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TMS,isomer #3 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C | 3013.2 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,3TMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)O[Si](C)(C)C | 2991.6 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O | 3247.1 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #2 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O | 3270.0 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,1TBDMS,isomer #3 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3225.8 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O | 3452.6 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #2 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3392.6 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,2TBDMS,isomer #3 | CCCCCC/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3444.2 | Semi standard non polar | 33892256 | (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid,3TBDMS,isomer #1 | CCCCCC/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[Si](C)(C)C(C)(C)C | 3633.1 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00to-5941000000-a53cb22d5edec9770180 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid GC-MS (3 TMS) - 70eV, Positive | splash10-03di-5500290000-acf3b218cd145e2c1296 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic 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 - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Positive-QTOF | splash10-03di-0009000000-384eb4cb3d239abef3f9 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Positive-QTOF | splash10-00kb-5719000000-966879b8692577972dc5 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Positive-QTOF | splash10-0007-3930000000-bce838cfe3c14011b02b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Negative-QTOF | splash10-03xr-0009000000-3dc7f75eafae6c5ac560 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Negative-QTOF | splash10-014i-0019000000-ac83c061b34a3be67b9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Negative-QTOF | splash10-016r-0197000000-0c33a82e7ec57d8b7274 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Negative-QTOF | splash10-03di-0009000000-a11e7961fef1777e99ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Negative-QTOF | splash10-03xr-0419000000-94b26a8bdc82a4b6e23e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Negative-QTOF | splash10-0acc-1942000000-284964115e67f457eb0b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 10V, Positive-QTOF | splash10-03di-0009000000-de1ee0bac1c5fae03e68 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 20V, Positive-QTOF | splash10-0wmi-1913000000-ebbc7d213b1886c0e3ac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid 40V, Positive-QTOF | splash10-0gb9-8900000000-bb7af1dd8344a8d50aac | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|