| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 21:01:13 UTC |
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| Update date | 2019-11-26 03:22:09 UTC |
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| Primary ID | FDB031104 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | pheophorbide a |
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| Description | pheophorbide a is a very strong basic compound (based on its pKa). pheophorbide a has been detected, but not quantified in, several different foods, such as ceylon cinnamons, anises, wax gourds, pine nuts, and tea leaf willows. This could make pheophorbide a a potential biomarker for the consumption of these foods. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C35H36N4O5 |
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| IUPAC name | 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-22-yl]propanoic acid |
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| InChI Identifier | InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12+,25-14-,26-13-,27-14-,32-30+/t17-,21-,31+/m0/s1 |
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| InChI Key | OINDWIFDMFYGDX-ACEIPUNUSA-N |
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| Isomeric SMILES | [H][C@@]1(C)C2=N\C(=C3\C4=N\C(=C/C5=C(CC)C(C)=C(N5)\C=C5/N/C(=C\2)C(C)=C5C=C)\C(C)=C4C(=O)[C@]3([H])C(=O)OC)\[C@@]1([H])CCC(O)=O |
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| Average Molecular Weight | 592.696 |
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| Monoisotopic Molecular Weight | 592.268570275 |
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| Classification |
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| Classification | Not classified |
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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 | splash10-004i-0000090000-5d3b558e0eeb887f7485 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00os-0000090000-0f9cedada7e186d9d26c | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g0-0000930000-dc182fd4078b01ab3207 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-b2d87c6ee987c660a86f | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059x-0000090000-7db6edec87abfb67d5f2 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-7000390000-f2e662ac8da852ede3c2 | 2019-02-23 | 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 | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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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 | Not Available |
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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 | |
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