2-aminobenzoylacetyl-CoA (PAMDB100027)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100027
Identification
Name: 2-aminobenzoylacetyl-CoA
Description:An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-aminobenzoylacetyl-coenzyme A
Chemical Formula: C30H43N8O18P3S
Average Molecular Weight: 928.694
Monoisotopic Molecular Weight: 928.163
InChI Key: OLOTULRNHWZRKJ-FUEUKBNZSA-N
InChI:InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1
CAS number: Not Available
IUPAC Name:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(2-aminophenyl)-3-oxopropanethioate
Traditional IUPAC Name: Not Available
SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties Not Available
Biological Properties
Cellular Locations: Not Available
Reactions:
Anthraniloyl-CoA + Malonyl-CoA → 2-aminobenzoylacetyl-CoA + Coenzyme A + CO2
2-aminobenzoylacetyl-CoA → 2-aminobenzoylacetate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Drees SL, Fetzner S. PqsE of Pseudomonas aeruginosa Acts as Pathway-Specific Thioesterase in the Biosynthesis of Alkylquinolone Signaling Molecules. Chem Biol. 2015 May 21;22(5):611-8. Pubmed: 25960261
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    MetaCycCPD-19113