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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 | PAMDB120130 |
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Identification |
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| Name: |
cobalt-precorrin-3 |
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| Description: | A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. |
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Structure |
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| Synonyms: | Not Available |
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Chemical Formula: |
C43H40N4O16CO |
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| Average Molecular Weight: |
927.736 |
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| Monoisotopic Molecular
Weight: |
935.23975 |
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| InChI Key: |
AXMGUHGNWRKQHH-LPFAUARPSA-E |
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| InChI: | InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+4/p-9/b41-19-;/t22?,24-,25-,42+,43+;/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)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(10-)}cobaltate(6−) |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | CC4(C7(N8([Co]25([N+]1(C(=C(CCC(=O)[O-])C(CC(=O)[O-])C=1C=C3(C(CCC(=O)[O-])C(C)(CC(=O)[O-])C(N23)=CC6(C(CCC(=O)[O-])C(C=4[N+]5=6)(C)CC([O-])=O)))CC(=C(CCC(=O)[O-])C(CC(=O)[O-])=7)8))))) |
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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 |
Not Available |
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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 | 926.73 g/mol | PubChem | | Hydrogen Bond Donor Count | 0 | PubChem | | Hydrogen Bond Acceptor Count | 20 | PubChem | | Rotatable Bond Count | 12 | PubChem | | Exact Mass | 926.169 g/mol | PubChem | | Monoisotopic Mass | 926.169 g/mol | PubChem | | Topological Polar Surface Area | 336 A^2 | PubChem | | Heavy Atom Count | 64 | PubChem | | Formal Charge | -9 | PubChem | | Complexity | 1990 | PubChem | | Isotope Atom Count | 0 | PubChem | | Defined Atom Stereocenter Count | 4 | PubChem | | Undefined Atom Stereocenter Count | 0 | PubChem | | Defined Bond Stereocenter Count | 3 | 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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