4-Hydroxyphenylacetyl-CoA

Base Information

• Chemical Name: 4-Hydroxyphenylacetyl-CoA
• CAS No.: 117411-05-9
• Molecular Formula: C29H42 N7 O18 P3 S
• Molecular Weight: 901.67
• DSSTox Substance ID: DTXSID101283593
• Nikkaji Number: J2.255.751C
• Wikidata: Q27103892
• Metabolomics Workbench ID: 51842
• Mol file: 117411-05-9.mol

Synonyms:4-Hydroxyphenylacetyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};C05338;SCHEMBL1331292;CHEBI:28773;DTXSID101283593;Coenzyme A S-(4-hydroxybenzeneacetate);Q27103892;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] 2-(4-hydroxyphenyl)ethanethioate

Chemical Property of 4-Hydroxyphenylacetyl-CoA

Chemical Property:

• PSA: 0.00000
• LogP: 0.00000
• XLogP3: -4.4
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 22
• Exact Mass: 901.15198968
• Heavy Atom Count: 58
• Complexity: 1560

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=C(C=C4)O)O
• Isomeric SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC=C(C=C4)O)O