3-methylbut-2-enoyl-CoA

Base Information

• Chemical Name: 3-methylbut-2-enoyl-CoA
• CAS No.: 6712-03-4
• Molecular Formula: C₂₆H₄₂N₇O₁₇P₃S
• Molecular Weight: 849.643
• DSSTox Substance ID: DTXSID801343051
• Nikkaji Number: J675.059A
• Metabolomics Workbench ID: 50103
• Mol file: 6712-03-4.mol

Synonyms:3-methylbut-2-enoyl-CoA;Dimethylacryloyl-CoA;DMA-CoA;3,3-dimethacrylyl-CoA;beta,beta-dimethacrylyl-CoA;3-methylcrotonyl-CoA;3,3-dimethacrylyl-coenzyme A;3-Methylcrotonoyl-CoA;beta,beta-dimethacrylyl-coenzyme A;S-(3-methylcrotonoyl)-coenzyme-A;S-(3-Methyl-crotonoyl)-coenzym-A;beta-methylcrotonoyl-CoA;3-methyl-2-butenoyl-CoA;3-Methylcrotonyl CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate};6712-03-4;Dimethylacryloyl-Coenzyme A;3-methylcrotonyl-Coenzyme A;3-Methylcrotonoyl-Coenzyme A;beta-methylcrotonoyl-Coenzyme A;SCHEMBL1265972;BETA-METHYLCROTONYL COENZYME A LITHIUM SALT;3-Methylbut-2-enoyl-Coenzyme A;CHEBI:15486;DTXSID801343051;b-Methylcrotonyl-CoA (HMDB01493;LMFA07050232;beta-Methylcrotonyl-CoA (HMDB01493;b-Methylcrotonyl-Coenzyme A (HMDB01493;beta-Methylcrotonyl-Coenzyme A (HMDB01493;C03069;J-002123;Q27089470;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-methylbut-2-enethioate

Chemical Property of 3-methylbut-2-enoyl-CoA

Chemical Property:

• XLogP3: -4.2
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 21
• Exact Mass: 849.15707506
• Heavy Atom Count: 54
• Complexity: 1500

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
• Isomeric SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)C