| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:08 UTC |
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| Update date | 2019-11-26 02:56:41 UTC |
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| Primary ID | FDB001830 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Theasaponin A4 |
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| Description | 4,5-lta4, also known as 4r,5r-ep 7t9t11c14c-20:4 or 4r,5r-epoxy-7e,9e,11z,14z-eicosatetraenoic acid, is a member of the class of compounds known as epoxy fatty acids. Epoxy fatty acids are fatty acids containing an oxirane ring as part of the aliphatic chain. Thus, 4,5-lta4 is considered to be an eicosanoid lipid molecule. 4,5-lta4 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4,5-lta4 can be found in tea, which makes 4,5-lta4 a potential biomarker for the consumption of this food product. |
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| CAS Number | 929877-77-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H30O3 |
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| IUPAC name | 3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl]propanoic acid |
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| InChI Identifier | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1 |
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| InChI Key | ANXVUHHMAOYZPG-BOCYDZBOSA-N |
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| Isomeric SMILES | CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O |
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| Average Molecular Weight | 318.4504 |
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| Monoisotopic Molecular Weight | 318.219494826 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Epoxy fatty acids |
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| Alternative Parents | |
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| Substituents | - Epoxy fatty acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-1139000000-f1519b13a1a63fd02808 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ldi-4191000000-cdd59fb77671233af2dd | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9670000000-4cb006f64087007c7301 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1049000000-8f4f4ec4168a1a1e8363 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-4195000000-118c2d9237b5cb01d540 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9020000000-6531c4d9478be2331252 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-2229000000-94d0fe9687078de01cce | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0i0r-9386000000-7774a522a0cc3e61fdb1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-d78ea711b1db61590639 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-047bab93fd06fcb81f0b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0avi-9044000000-d07985f47c6d8ab91ad4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9130000000-d1392705f3f813b074fe | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C02645 |
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| Pubchem Compound ID | 4635867 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 28367 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00032324 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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