B1638

Benzoyl coenzyme A lithium salt

≥90%

• Synonym(s): Benzoyl CoA lithium salt
• Empirical Formula (Hill Notation): C₂₈H₄₀N₇O₁₇P₃S
• CAS Number: 102185-37-5
• Molecular Weight: 871.64
• NACRES: NA.51
• PubChem Substance ID: 24891603
• UNSPSC Code: 41106305
• MDL number: MFCD00078942
• Form: solid
• Assay: ≥90%

Properties

• Quality Segment: 200
• assay: ≥90%
• form: solid
• storage temp.: −20°C
• SMILES string: [Li].CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc4
• InChI: 1S/C28H40N7O17P3S.Li.H/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35;;/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43);;
• InChI key: HBWPXONQNHVILU-UHFFFAOYSA-N

Description

General description

Benzoyl coenzyme A (Benzoyl CoA) is an intermediate in the CoA-dependent epoxide pathway, synthesized from benzoate in the presence of the enzyme benzoate-CoA ligase.[1] It is further converted to 2,3-epoxybenzoyl-CoA and this step is catalyzed by benzoyl-CoA reductase (BoxA) and benzoyl-CoA oxygenase(BoxB).[1]

Biochem/physiol Actions

Benzoyl coenzyme A (Benzoyl CoA) may be used in studies of benzoate metabolism. Benzoyl CoA is a component of benzoyl-coenzyme A (CoA) oxidizing epoxidase enzyme system BoxAB. Benzoyl CoA may also be used as a substrate for characterization of specific alcohol acyltransferases. Benzoyl-CoA may be used as a starter substrate for synthesis of biphenyl and dibenzofuran phytoalexins (polyketide derivatives).

Benzoyl coenzyme A (Benzoyl CoA) is a substrate of benzoyl-CoA reductase (box A)[2] and a starter substrate for type-III polyketide synthase.[3] It also acts as a substrate for plant enzymes biphenyl synthase (BIS) and benzophenone synthase (BPS).[4] Benzoyl CoA is an effector of gentisate pathway of the bacteria, Comamonas testosteroni.[1] It may also be used as a substrate for the characterization of specific alcohol acyltransferases and N-acyltransferase assays.

Safety Information

• Storage Class: 11 - Combustible Solids
• wgk: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable
• ppe: Eyeshields, Gloves, type N95 (US)