| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:39:04 UTC |
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| Update date | 2019-11-26 03:21:50 UTC |
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| Primary ID | FDB030629 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 71-hydroxychlorophyll a |
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| Description | 71-hydroxychlorophyll a belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. 71-hydroxychlorophyll a has been detected, but not quantified in, several different foods, such as common persimmons (Diospyros virginiana), burdocks (Arctium lappa), root vegetables, garden tomatoes (Solanum lycopersicum), and catjang peas (Vigna unguiculata ssp. cylindrica). This could make 71-hydroxychlorophyll a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 71-hydroxychlorophyll a. |
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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 | C55H71MgN4O6 |
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| IUPAC name | 14-ethenyl-19-ethyl-18-(hydroxymethyl)-5-(methoxycarbonyl)-9,13,25-trimethyl-4-oxo-8-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1³,²².1⁷,¹⁰.1¹⁷,²⁰.0²,⁶.0¹⁵,²⁴]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide |
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| InChI Identifier | InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-2;+2/p-1 |
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| InChI Key | GTDBMSHAERJYQW-UHFFFAOYSA-M |
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| Isomeric SMILES | CCC1=C(CO)C2=CC3=C(C=C)C(C)=C4C=C5N=C(C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C5C)C5=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C(=O)[C-]5C(=O)OC |
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| Average Molecular Weight | 908.501 |
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| Monoisotopic Molecular Weight | 907.5229513 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with 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 | Metallotetrapyrroles |
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| Alternative Parents | |
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| Substituents | - Metallotetrapyrrole skeleton
- Diterpenoid
- Aryl ketone
- Fatty acid ester
- Fatty acyl
- Substituted pyrrole
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Vinylogous amide
- Methyl ester
- Pyrroline
- Pyrrole
- Ketone
- Ketimine
- Carboxylic acid ester
- Azacycle
- Organic metal salt
- Metalloheterocycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Alcohol
- Organic anion
- 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 | |
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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, Negative | splash10-002r-0010011091-5a174cfeb80eeb5f15bf | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0020062090-64d9c3c754fd117d64a6 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0292-2061091030-6fa5237efaa0301bc5d4 | 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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