B1638
Benzoyl coenzyme A lithium salt
≥90%
Synonym(s):
Benzoyl CoA lithium salt
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About This Item
Empirical Formula (Hill Notation):
C28H40N7O17P3S
CAS Number:
Molecular Weight:
871.64
NACRES:
NA.51
PubChem Substance ID:
UNSPSC Code:
41106305
MDL number:
Form:
solid
Assay:
≥90%
Quality Level
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
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. It is further converted to 2,3-epoxybenzoyl-CoA and this step is catalyzed by benzoyl-CoA reductase (BoxA) and benzoyl-CoA oxygenase(BoxB).
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) and a starter substrate for type-III polyketide synthase. It also acts as a substrate for plant enzymes biphenyl synthase (BIS) and benzophenone synthase (BPS). Benzoyl CoA is an effector of gentisate pathway of the bacteria, Comamonas testosteroni. It may also be used as a substrate for the characterization of specific alcohol acyltransferases and N-acyltransferase assays.
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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Cornelia Chizzali et al.
Beilstein journal of organic chemistry, 8, 613-620 (2012-05-09)
Biphenyls and dibenzofurans are the phytoalexins of the Pyrinae, a subtribe of the plant family Rosaceae. The Pyrinae correspond to the long-recognized Maloideae. Economically valuable species of the Pyrinae are apples and pears. Biphenyls and dibenzofurans are formed de novo
Catrin S Günther et al.
Phytochemistry, 72(8), 700-710 (2011-04-01)
Volatile esters are key compounds of kiwifruit flavour and are formed by alcohol acyltransferases that belong to the BAHD acyltransferase superfamily. Quantitative RT-PCR was used to screen kiwifruit-derived expressed sequence tags with proposed acyltransferase function in order to select ripening-specific
Liv J Rather et al.
The Journal of biological chemistry, 286(33), 29241-29248 (2011-06-03)
The coenzyme A (CoA)-dependent aerobic benzoate metabolic pathway uses an unprecedented chemical strategy to overcome the high aromatic resonance energy by forming the non-aromatic 2,3-epoxybenzoyl-CoA. The crucial dearomatizing reaction is catalyzed by three enzymes, BoxABC, where BoxA is an NADPH-dependent