Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120094 |
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Identification |
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Name: |
cobalt-sirohydrochlorin |
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Description: | A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. |
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Structure |
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Synonyms: | - cobalt-sirohydrochlorin
- cobalt-sirohydrochlorin hexaanion
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Chemical Formula: |
C42H36N4O16CO |
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Average Molecular Weight: |
911.694 |
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Monoisotopic Molecular
Weight: |
919.20844 |
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InChI Key: |
RDAZHPPNZOKNBE-QIISWYHFSA-D |
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InChI: | InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+4/p-10/t23-,24-,41+,42+;/m1./s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | {3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(10−)}cobalt(6−) |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | CC1(CC(=O)[O-])(C2(=CC5(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C6(=CC4(=C(CC(=O)[O-])C(CCC(=O)[O-])=C3(C=C8(C(CCC(=O)[O-])=C(CC(=O)[O-])C7(C=C(C(CCC(=O)[O-])1)N2[Co](N34)([N+]=56)[N+]=78)))))))) |
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Chemical Taxonomy |
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Taxonomy 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
- Substituted pyrrole
- Pyrrole
- Pyrrolidine
- Heteroaromatic compound
- Pyrroline
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Metalloheterocycle
- Azacycle
- Organic transition metal salt
- Organic metal salt
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic salt
- Carbonyl group
- Organic oxygen compound
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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External Descriptors |
- an organometallic compound (COBALT-SIROHYDROCHLORIN)
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Physical Properties |
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State: |
Not Available |
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Charge: | -8 |
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Melting point: |
Not Available |
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Experimental Properties: |
Not Available |
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Predicted Properties |
Property | Value | Source |
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Molecular Weight | 911.695 g/mol | PubChem | Hydrogen Bond Donor Count | 0 | PubChem | Hydrogen Bond Acceptor Count | 20 | PubChem | Rotatable Bond Count | 12 | PubChem | Exact Mass | 911.146 g/mol | PubChem | Monoisotopic Mass | 911.146 g/mol | PubChem | Topological Polar Surface Area | 348 A^2 | PubChem | Heavy Atom Count | 63 | PubChem | Formal Charge | -8 | PubChem | Complexity | 2140 | PubChem | Isotope Atom Count | 0 | PubChem | Defined Atom Stereocenter Count | 2 | PubChem | Undefined Atom Stereocenter Count | 2 | PubChem | Defined Bond Stereocenter Count | 0 | PubChem | Undefined Bond Stereocenter Count | 0 | PubChem | Covalently-Bonded Unit Count | 2 | PubChem |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
- cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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External Links: |
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