Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:20 UTC |
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Update date | 2024-11-29 22:27:53 UTC |
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Primary ID | FDB016272 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Haem |
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Description | Heme is also known as protoheme or [fe(ppix)]. Heme is a weakly acidic compound (based on its pKa). Heme exists in all living organisms, ranging from bacteria to humans. In humans, heme is involved in ibuprofen action pathway. Outside of the human body, Heme has been detected, but not quantified in, several different foods, such as triticales, chicories, quinces, black mulberries, and japanese walnuts. This could make heme a potential biomarker for the consumption of these foods. Heme in which the iron has oxidation state +2. |
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CAS Number | 14875-96-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C34H32FeN4O4 |
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IUPAC name | 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide |
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InChI Identifier | InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
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InChI Key | KABFMIBPWCXCRK-RGGAHWMASA-L |
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Isomeric SMILES | CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O |
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Average Molecular Weight | 616.487 |
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Monoisotopic Molecular Weight | 616.177297665 |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Haem, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Haem, "Heme,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-066r-0000095000-501c4a776d38d61ab89a | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gi4-0000092000-64c21d0a0f8daa069fb9 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03gs-4000590000-15136ce22e51bdc57377 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000049000-69ee302652cebc40f13b | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00r2-1000091000-d178bb83079a203a48dc | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-1000090000-f6e437751fbc08f12d1f | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-0000059000-0ab427d87ba10992d498 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000098000-650f7d2f023028ff2319 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06fr-0000090000-2dff1da74eb12a246237 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0000079000-990502ea40621d9cad46 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ns-0000091000-3547d5c809ccf8987200 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0cdr-0000092000-e55d1ab39076367d5b9e | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24604415 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00032 |
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Pubchem Compound ID | 26945 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17627 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB02577 |
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HMDB ID | HMDB03178 |
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CRC / DFC (Dictionary of Food Compounds) ID | KPW39-C:KPW39-C |
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EAFUS ID | Not Available |
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Dr. Duke ID | HAEMIN |
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BIGG ID | 33586 |
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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 | Heme |
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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 | |
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Pathways | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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