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 00:03:29 UTC |
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Update Date | 2022-03-07 02:55:53 UTC |
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HMDB ID | HMDB0038720 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dodecyl gallate |
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Description | Dodecyl gallate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Dodecyl gallate is an odorless tasting compound. Based on a literature review a significant number of articles have been published on Dodecyl gallate. |
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Structure | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 |
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Synonyms | Value | Source |
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Dodecyl gallic acid | Generator | e312 | ChEMBL, HMDB | N-Dodecylgallate | ChEMBL, HMDB | Dodecyl 3 | ChEMBL, HMDB | 45-Trihydroxybenzoate | ChEMBL, HMDB | N-Dodecylgallic acid | Generator, HMDB | 45-Trihydroxybenzoic acid | Generator, HMDB | 3,4,5-Trihydroxybenzoic acid, dodecyl ester | HMDB | Antioxidant e 312 | HMDB, MeSH | Antioxidant e-312 | HMDB, MeSH | Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester | HMDB | Dodecyl 3,4,5-trihydroxybenzoate | HMDB | Dodecyl-3,4,5-trihydroxybenzoate | HMDB | Dodecylester kyseliny gallove | HMDB | e 312 Antioxidant | HMDB, MeSH | e-312 Antioxidant | HMDB, MeSH | Gallic acid lauryl ester | HMDB | Gallic acid, dodecyl ester | HMDB | Gallic acid, dodecyl ester (8ci) | HMDB | Gallic acid, lauryl ester | HMDB | Lauryl 3,4,5-trihydroxybenzoate | HMDB | Lauryl gallate | HMDB, MeSH | N-Dodecyl gallate | HMDB | Nipagallin la | HMDB | Progallin la | HMDB | Dodecyl 3,4,5-trihydroxybenzoic acid | Generator | Dodecyl gallate | MeSH |
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Chemical Formula | C19H30O5 |
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Average Molecular Weight | 338.4385 |
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Monoisotopic Molecular Weight | 338.20932407 |
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IUPAC Name | dodecyl 3,4,5-trihydroxybenzoate |
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Traditional Name | dodecyl gallate |
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CAS Registry Number | 1166-52-5 |
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SMILES | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 |
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InChI Key | RPWFJAMTCNSJKK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Galloyl esters |
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Alternative Parents | |
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Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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Dodecyl gallate,1TMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1 | 2859.7 | Semi standard non polar | 33892256 | Dodecyl gallate,1TMS,isomer #2 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1 | 2831.8 | Semi standard non polar | 33892256 | Dodecyl gallate,2TMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1 | 2845.6 | Semi standard non polar | 33892256 | Dodecyl gallate,2TMS,isomer #2 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2811.3 | Semi standard non polar | 33892256 | Dodecyl gallate,3TMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2847.5 | Semi standard non polar | 33892256 | Dodecyl gallate,1TBDMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3127.2 | Semi standard non polar | 33892256 | Dodecyl gallate,1TBDMS,isomer #2 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1 | 3099.5 | Semi standard non polar | 33892256 | Dodecyl gallate,2TBDMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 3360.4 | Semi standard non polar | 33892256 | Dodecyl gallate,2TBDMS,isomer #2 | CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3339.1 | Semi standard non polar | 33892256 | Dodecyl gallate,3TBDMS,isomer #1 | CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 3599.0 | 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 - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1900000000-9013bee22d2a1fdc9d3f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dodecyl gallate GC-MS (3 TMS) - 70eV, Positive | splash10-014i-3509030000-cb7cdef137b66db314a2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00di-7900000000-0334d0ae657fe7968577 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 90V, Negative-QTOF | splash10-00bl-1900000000-c75b103603964ff92d16 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 45V, Negative-QTOF | splash10-00n0-0902000000-9eb3ea566e2af2d8f02e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 30V, Negative-QTOF | splash10-000i-0109000000-1a8b29cb1a5b44dc668d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 60V, Negative-QTOF | splash10-004i-1900000000-21a606b5cf7421bf55b4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 75V, Negative-QTOF | splash10-004u-1900000000-8ddf1c337724ccbd2e8f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 15V, Negative-QTOF | splash10-000i-0009000000-a8b8ed9c0d32ae5fc67d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF | splash10-0kor-2900000000-0ad35223844ad4951a9b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF | splash10-00di-1900000000-d2726bca801f8d80a5bb | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF | splash10-0a4i-7900000000-0fbf82065c40043f0a76 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF | splash10-000i-0809000000-a3a58dc1d8786e45ce7e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF | splash10-0gb9-2901000000-a342311eb37e141f86c3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF | splash10-0ufu-6900000000-e12d41892d4cb94b7a6f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOF | splash10-000i-0509000000-687996dac26277881689 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOF | splash10-014i-0901000000-bc406fe60c5bff1a949c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOF | splash10-0fvi-1900000000-05609974eb3171d1882e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOF | splash10-000i-0609000000-bf01634fdf350b948361 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOF | splash10-0w2i-4943000000-736a1e240f148fe12630 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOF | splash10-0zfu-9700000000-67a08a377c74810122f1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOF | splash10-000i-0109000000-11f811352a9955dfb08a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOF | splash10-000i-0609000000-2a9cb72c4e25b2273e50 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOF | splash10-004i-3900000000-f2a5f958df648a8596e2 | 2021-09-24 | Wishart Lab | View Spectrum |
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