|
Record Information |
|---|
| Version |
1.0 |
|---|
| Update Date |
1/22/2018 12:54:54 PM |
|---|
|
Metabolite ID | PAMDB100091 |
|---|
|
Identification |
|---|
| Name: |
Anthraniloyl-CoA |
|---|
| Description: | An acyl-CoA(4-) that is the tetra-anion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. Pre-requisite molecule utilized in the formation of all Pseudomonas aeruginosa alkyl-quinolone species. |
|---|
|
Structure |
|
|---|
| Synonyms: |
- 2-aminobenzoyl-CoA(4-)
- anthraniloyl-CoA
- anthraniloyl-coenzyme A(4-)
- Anthranilyl-CoA tetraanion
- anthranilyl-CoA(4-)
- anthranilyl-coenzyme A(4-)
|
|---|
|
Chemical Formula: |
C28H37N8O17P3S |
|---|
| Average Molecular Weight: |
886.65614 |
|---|
| Monoisotopic Molecular
Weight: |
886.152 |
|---|
| InChI Key: |
XLURBJBQJZCJHJ-TYHXJLICSA-N |
|---|
| InChI: | InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 |
|---|
| CAS
number: |
Not Available |
|---|
| IUPAC Name: | 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
|---|
|
Traditional IUPAC Name: |
Not Available |
|---|
| SMILES: | CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4N)O |
|---|
|
Chemical Taxonomy |
|---|
|
Taxonomy Description | This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
|---|
|
Kingdom |
Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
|
Class |
Fatty Acyls |
|---|
| Sub Class | Fatty acyl thioesters |
|---|
|
Direct Parent |
Acyl CoAs |
|---|
| Alternative Parents |
|
|---|
| Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- N-glycosyl compound
- Glycosyl compound
- Beta amino acid or derivatives
- Monosaccharide phosphate
- Aminobenzoic acid or derivatives
- Organic pyrophosphate
- 6-aminopurine
- Imidazopyrimidine
- Benzoic acid or derivatives
- Thiobenzoic acid or derivatives
- Purine
- Aniline or substituted anilines
- Benzoyl
- Aminopyrimidine
- Monocyclic benzene moiety
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Benzenoid
- Fatty amide
- Phosphoric acid ester
- Alkyl phosphate
- Pyrimidine
- Imidazole
- Heteroaromatic compound
- Azole
- Vinylogous amide
- Tetrahydrofuran
- Amino acid or derivatives
- Carboxamide group
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary alcohol
- Secondary carboxylic acid amide
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Primary amine
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Amine
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic anion
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework |
Aromatic heteropolycyclic compounds |
|---|
| External Descriptors |
- an acyl-CoA (2-AMINOBENZOYL-COA)
|
|---|
|
Physical Properties |
|---|
| State: |
Not Available |
|---|
| Charge: | Not Available |
|---|
|
Melting point: |
Not Available |
|---|
| Experimental Properties: |
Not Available |
|---|
| Predicted Properties |
| Property | Value | Source |
|---|
| Molecular Weight |
882.624 g/mol | PubChem |
| XLogP3 |
-4.4 | PubChem |
| Hydrogen Bond Donor Count |
6 | PubChem |
| Hydrogen Bond Acceptor Count |
23 | PubChem |
| Rotatable Bond Count |
20 | PubChem |
| Exact Mass |
882.121 g/mol | PubChem |
| Monoisotopic Mass |
882.121 g/mol | PubChem |
| Topological Polar Surface Area |
426 A^2 | PubChem |
| Heavy Atom Count |
57 | PubChem |
| Formal Charge |
-4 | PubChem |
| Complexity |
1520 | PubChem |
| Isotope Atom Count |
0 | PubChem |
| Defined Atom Stereocenter Count |
5 | PubChem |
| Undefined Atom Stereocenter Count |
0 | PubChem |
| Defined Bond Stereocenter Count |
0 | PubChem |
| Undefined Bond Stereocenter Count |
0 | PubChem |
| Covalently-Bonded Unit Count |
1 | PubChem |
|
|---|
|
Biological Properties |
|---|
| Cellular Locations: |
Not Available |
|---|
| Reactions: | |
|---|
|
Pathways: |
|
|---|
|
Spectra |
|---|
| Spectra: |
Not Available |
|---|
|
References |
|---|
| References: |
Not Available |
|---|
| Synthesis Reference: |
Not Available |
|---|
| Material Safety Data Sheet (MSDS) |
Not Available |
|---|
|
Links |
|---|
| External Links: |
|
|---|
