Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB120534 |
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Identification |
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Name: |
cobalt-precorrin-4 |
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Description: | A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. |
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Structure |
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Synonyms: | - cobalt-precorrin-4
- cobalt-precorrin-4 pentaanion
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Chemical Formula: |
C44H43N4O16CO |
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Average Molecular Weight: |
942.771 |
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Monoisotopic Molecular
Weight: |
949.2554 |
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InChI Key: |
QYZXELMKMXMGDC-CDNVWSQKSA-F |
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InChI: | InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24H,5-16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+4/p-8/t20?,24-,41-,42+,43+,44+;/m1./s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | 3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-κ4N21,N22,N23,N24]tetrapropanoato(9−)}cobaltate(5−) 11,21-δ-lactone |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | CC2(OC(=O)CC9(C)(C(CCC(=O)[O-])C1(=CC6(=[N+]5([Co]34(N1C2(C8([N+]3=C(CC7(N4C(CC5=C(CCC(=O)[O-])C(C)(CC(=O)[O-])6)=C(CC(=O)[O-])C(CCC(=O)[O-])=7))C(C)(CCC(=O)[O-])C(CC(=O)[O-])=8))9)))))) |
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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
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Substituted pyrrole
- Pyrrole
- Pyrrolidine
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid salt
- Lactone
- Organic metal salt
- Organic transition metal salt
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Carboxylic acid
- Metalloheterocycle
- Organic salt
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- 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: | -7 |
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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 | 942.773 g/mol | PubChem | Hydrogen Bond Donor Count | 0 | PubChem | Hydrogen Bond Acceptor Count | 20 | PubChem | Rotatable Bond Count | 11 | PubChem | Exact Mass | 942.201 g/mol | PubChem | Monoisotopic Mass | 942.201 g/mol | PubChem | Topological Polar Surface Area | 334 A^2 | PubChem | Heavy Atom Count | 65 | PubChem | Formal Charge | -7 | PubChem | Complexity | 2200 | PubChem | Isotope Atom Count | 0 | PubChem | Defined Atom Stereocenter Count | 5 | PubChem | Undefined Atom Stereocenter Count | 1 | PubChem | Defined Bond Stereocenter Count | 1 | 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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