| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:06 UTC |
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| Update date | 2019-11-26 02:59:50 UTC |
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| Primary ID | FDB004145 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Haematin |
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| Description | Haematin belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. Haematin is a strong basic compound (based on its pKa). Haematin has been detected, but not quantified in, cocoa beans and horseradish. This could make haematin 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 | C34H34FeN4O5 |
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| IUPAC name | λ²-iron(2+) ion 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate |
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| InChI Identifier | InChI=1S/C34H34N4O4.Fe.H2O/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);;1H2/q;+2;/p-2 |
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| InChI Key | CODDGSIFXYHHJO-UHFFFAOYSA-L |
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| Isomeric SMILES | O.[Fe++].CC1=C(C=C)C2=CC3=NC(=CC4=C(C)C(CCC(O)=O)=C([N-]4)C=C4N=C(C=C1[N-]2)C(C)=C4CCC(O)=O)C(C=C)=C3C |
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| Average Molecular Weight | 634.503 |
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| Monoisotopic Molecular Weight | 634.187862351 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrapyrroles and derivatives |
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| Sub Class | Metallotetrapyrroles |
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| Direct Parent | Metalloporphyrins |
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| Alternative Parents | |
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| Substituents | - Metalloporphyrin
- Porphyrin
- Dicarboxylic acid or derivatives
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboxylic acid derivative
- Azacycle
- Organic transition metal salt
- Carboxylic acid
- Organopnictogen compound
- Carbonyl group
- Organic zwitterion
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | 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 | 9548815 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 36161 |
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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 | HAEMATIN |
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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 | — 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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