CAS 119785-99-8: Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Description: Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate], commonly referred to as CoA, is a vital cofactor in various biochemical reactions, particularly in the metabolism of fatty acids and carbohydrates. This compound plays a crucial role in the synthesis and oxidation of fatty acids, as well as in the citric acid cycle. Its structure features a reactive thiol group that facilitates the formation of thioester bonds with acyl groups, enabling the transfer of acyl moieties in metabolic pathways. The presence of the 4-hydroxyphenyl group contributes to its reactivity and interaction with other biomolecules. Coenzyme A is synthesized from pantothenic acid (vitamin B5) and is essential for the activity of numerous enzymes, including acyltransferases and acyl-CoA synthetases. The compound is typically found in its coenzyme form within cells, where it participates in various metabolic processes, highlighting its importance in cellular energy production and biosynthesis. Its CAS number, 119785-99-8, is used for identification in chemical databases and regulatory contexts.

Formula: C₃₀H₄₂N₇O₁₈P₃S

InChI: InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

InChI key: InChIKey=DMZOKBALNZWDKI-MATMFAIHSA-N

SMILES: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C=CC4=CC=C(O)C=C4

Synonyms:

• S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name)
• 4-coumaroyl-coenzyme A
• S-{17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name)
• p-coumaroyl-CoA
• (E)-p-Coumaroyl-CoA
• Coenzyme A, S-[3-(4-hydroxyphenyl)-2-propenoate], (E)-
• Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

(E)-S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-(4-hydroxyphenyl)prop-2-enethioate

CAS: 119785-99-8

• Formula: C30H42N7O18P3S
• Purity: 95%
• Molecular weight: 913.68

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

CAS: 119785-99-8

• Formula: C₃₀H₄₂N₇O₁₈P₃S
• Purity: 95%
• Color and Shape: Solid
• Molecular weight: 913.6769

p-Coumaryl-coenzyme A

CAS: 119785-99-8

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• Formula: C₃₀H₄₂N₇O₁₈P₃S
• Purity: Min. 95%
• Color and Shape: Powder
• Molecular weight: 913.68 g/mol

(E)-p-Coumaroyl-CoA

CAS: 119785-99-8

• Formula: C₃₀H₄₂N₇O₁₈P₃S
• Color and Shape: Neat
• Molecular weight: 913.677