Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:59:58 UTC |
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Update Date | 2016-11-09 01:22:39 UTC |
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Accession Number | CHEM042365 |
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Identification |
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Common Name | pheophorbide b |
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Class | Small Molecule |
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Description | Pheophorbide b is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Pheophorbide b can be found in a number of food items such as european cranberry, sesame, teff, and quinoa, which makes pheophorbide b 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 | C35H34N4O6 |
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Average Molecular Mass | 606.679 g/mol |
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Monoisotopic Mass | 606.248 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-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-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-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-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=O)=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/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36-37H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11+,24-12-,25-13-,26-12-,27-13-,32-30+/t16-,20-,31+/m0/s1 |
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InChI Key | AQJZOYUAIGQOPF-BCYGMIQCSA-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 | splash10-000i-0000091000-ad4c9eb1d9f55351a4ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06tr-0000090000-7c4e11d874992c1b2aba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-1000980000-023f9eda9ce5d7c7af0e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000089000-2abd7858c138154838cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-0000091000-68cd0f22805890911a60 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-5000090000-ebd6a52734b9ef013390 | 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 | FDB031105 |
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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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