|
Record Information |
|---|
| Version |
1.0 |
|---|
| Update Date |
1/22/2018 11:54:54 AM |
|---|
|
Metabolite ID | PAMDB120007 |
|---|
|
Identification |
|---|
| Name: |
cobalt-precorrin-8 |
|---|
| Description: | A cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. |
|---|
|
Structure |
|
|---|
| Synonyms: | - Cobalt-precorrin 8
- cobalt-precorrin-8x
|
|---|
|
Chemical Formula: |
C45H53N4O14CO |
|---|
| Average Molecular Weight: |
932.862 |
|---|
| Monoisotopic Molecular
Weight: |
939.3438 |
|---|
| InChI Key: |
HUJXLTQPALABTM-KULNHNNRSA-G |
|---|
| InChI: | InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+4/p-7/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 |
|---|
| CAS
number: |
Not Available |
|---|
| IUPAC Name: | 3,3',3'',3'''- {[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(2−)}cobalt |
|---|
|
Traditional IUPAC Name: |
Not Available |
|---|
| SMILES: | CC2(C1(C(CCC([O-])=O)=C(C)C6(C)([N+]=1[Co]58([N+]3([CH](C(C(CCC([O-])=O)(C)C2=3)CC([O-])=O)C4(C)(C(C)(CC([O-])=O)C(CCC(=O)[O-])C([N+]45)=C(C7(=[N+](C(C6)=C(C(C)(CC([O-])=O)7)CCC([O-])=O)8))C)))))) |
|---|
|
Chemical Taxonomy |
|---|
|
Taxonomy Description | This compound belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. |
|---|
|
Kingdom |
Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
|
Class |
Tetrapyrroles and derivatives |
|---|
| Sub Class | Corrinoids |
|---|
|
Direct Parent |
Precorrins |
|---|
| Alternative Parents |
|
|---|
| Substituents |
- Precorrin
- Sesterterpenoid
- Metallotetrapyrrole skeleton
- Pyrrolidine
- Pyrroline
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Metalloheterocycle
- Azacycle
- Organic transition metal salt
- Organic metal salt
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic salt
- Carbonyl group
- Organic anion
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework |
Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors |
Not Available |
|---|
|
Physical Properties |
|---|
| State: |
Not Available |
|---|
| Charge: | 0 |
|---|
|
Melting point: |
Not Available |
|---|
| Experimental Properties: |
Not Available |
|---|
| Predicted Properties |
| Property | Value | Source |
|---|
| 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 | 8 | PubChem | | Undefined Atom Stereocenter Count | 2 | PubChem | | Defined Bond Stereocenter Count | 1 | PubChem | | Undefined Bond Stereocenter Count | 0 | PubChem | | Covalently-Bonded Unit Count | 2 | PubChem |
|
|---|
|
Biological Properties |
|---|
| Cellular Locations: |
Not Available |
|---|
| Reactions: | |
|---|
|
Pathways: |
- cob(II)yrinate a,c-diamide biosynthesis I (early cobalt insertion)PWY-7377
|
|---|
|
Spectra |
|---|
| Spectra: |
Not Available |
|---|
|
References |
|---|
| References: |
- Keller JP, Smith PM, Benach J, Christendat D, deTitta GT, Hunt JF (2002)The crystal structure of MT0146/CbiT suggests that the putative precorrin-8w decarboxylase is a methyltransferase. Structure (London, England : 1993) 10, Pubmed: 12429089
- Roessner CA, Scott AI (2006)Fine-tuning our knowledge of the anaerobic route to cobalamin (vitamin B12). Journal of bacteriology 188, Pubmed: 16936030
- Santander PJ, Kajiwara Y, Williams HJ, Scott AI (2006)Structural characterization of novel cobalt corrinoids synthesized by enzymes of the vitamin B12 anaerobic pathway. Bioorganic & medicinal chemistry 14, Pubmed: 16198574
|
|---|
| Synthesis Reference: |
Not Available |
|---|
| Material Safety Data Sheet (MSDS) |
Not Available |
|---|
|
Links |
|---|
| External Links: |
|
|---|
