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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 | PAMDB120445 |
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Identification |
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| Name: |
cobyrinate |
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| Description: | Not Available |
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Structure |
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| Synonyms: | - Cob(II)yrinate
- Cob(II)yrinic acid
- Cobyrinate
- Cobyrinic acid
- cobyrinic acid
- Cobyrinsäure
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Chemical Formula: |
C45H52N4O14CO |
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| Average Molecular Weight: |
931.854 |
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| Monoisotopic Molecular
Weight: |
938.336 |
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| InChI Key: |
LJIADSVNZPDEQI-OKJGWHJPSA-F |
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| InChI: | InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+6/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | 3,3',3'',3'''- {[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(2−)}cobalt(III) |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | CC6(=C7(C(C([CH]8(C2([N+]1([Co++]3([N+]5(C(=CC4(C(CCC(=O)[O-])C(C(=C(C)C=1C(CCC([O-])=O)C(CC(=O)[O-])(C)2)[N+]3=4)(CC(=O)[O-])C))C(C(CCC(=O)[O-])C=56)(C)C))N78))C))CC(=O)[O-])(C)CCC(=O)[O-])) |
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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
- Pyrrolidine
- Pyrroline
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Metalloheterocycle
- Organic transition metal salt
- Organic metal salt
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic salt
- Organic cobalt salt
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic anion
- Aliphatic heteropolycyclic compound
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| Molecular Framework |
Aliphatic 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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| Charge: | +2 |
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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 | 932.866 g/mol | PubChem | | Hydrogen Bond Donor Count | 0 | PubChem | | Hydrogen Bond Acceptor Count | 18 | PubChem | | Rotatable Bond Count | 11 | PubChem | | Exact Mass | 932.289 g/mol | PubChem | | Monoisotopic Mass | 932.289 g/mol | PubChem | | Topological Polar Surface Area | 330 A^2 | PubChem | | Heavy Atom Count | 64 | PubChem | | Formal Charge | -5 | PubChem | | Complexity | 2190 | PubChem | | Isotope Atom Count | 0 | PubChem | | Defined Atom Stereocenter Count | 9 | PubChem | | Undefined Atom Stereocenter Count | 0 | PubChem | | Defined Bond Stereocenter Count | 2 | 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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