| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:59:57 UTC |
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| Update Date | 2016-11-09 01:22:39 UTC |
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| Accession Number | CHEM042364 |
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| Identification |
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| Common Name | pheophorbide a |
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| Class | Small Molecule |
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| Description | Pheophorbide a is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Pheophorbide a can be found in a number of food items such as chinese mustard, common persimmon, malabar plum, and black chokeberry, which makes pheophorbide a a potential biomarker for the consumption of these food products. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C35H36N4O5 |
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| Average Molecular Mass | 592.696 g/mol |
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| Monoisotopic Mass | 592.269 g/mol |
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| CAS Registry Number | Not Available |
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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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| Traditional 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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| 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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| 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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| Chemical Taxonomy |
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| Classification | Not classified |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000090000-5d3b558e0eeb887f7485 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00os-0000090000-0f9cedada7e186d9d26c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g0-0000930000-dc182fd4078b01ab3207 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-b2d87c6ee987c660a86f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059x-0000090000-7db6edec87abfb67d5f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-7000390000-f2e662ac8da852ede3c2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB031104 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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