| Record Information |
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| Version | 2.0 |
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| Created at | 2024-09-11 23:11:38 UTC |
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| Updated at | 2024-09-11 23:11:38 UTC |
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| NP-MRD ID | NP0339714 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common 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. Based on a literature review very few articles have been published on 71-hydroxychlorophyll a. |
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| Structure | 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 InChI=1/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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| Synonyms | Not Available |
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| Chemical Formula | C55H71MgN4O6 |
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| Average Mass | 908.5010 Da |
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| Monoisotopic Mass | 907.52295 Da |
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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[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide |
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| Traditional 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[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide |
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| CAS Registry Number | Not Available |
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| 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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| InChI Identifier | InChI=1/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-UHFFFAOYNA-M |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound 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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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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