CH3-malonyl-CoA

Base Information

• Chemical Name: CH3-malonyl-CoA
• CAS No.: 104809-02-1
• Molecular Formula: C25H40 N7 O19 P3 S . 4 Li
• Molecular Weight: 891.34
• DSSTox Substance ID: DTXSID00331402
• Nikkaji Number: J2.389.617F
• Mol file: 104809-02-1.mol

Synonyms:CH3-malonyl-CoA;73173-91-8;methyl-malonyl-coenzyme A;(S)-2-Methyl-3-oxopropanoyl-CoA;CH3-malonyl-Coenzyme A;(S)-methyl-malonyl-CoA;D-methylmalonyl-Coenzyme A;L-methylmalonyl-Coenzyme A;(R)-methylmalonyl-Coenzyme A;(S)-methyl-malonyl-Coenzyme A;DTXSID00331402

Chemical Property of CH3-malonyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 462.64000
• Density: 1.92g/cm³
• LogP: 0.64720
• Storage Temp.: −20°C
• Solubility.: H2O: 50 mg/mL, clear, colorless
• XLogP3: -5.4
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 22
• Exact Mass: 867.13125424
• Heavy Atom Count: 55
• Complexity: 1530

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methylmalonyl coenzyme A tetralithium salt hydrate ≥90% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C(=O)O)C(=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
• Isomeric SMILES: C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(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
• Uses: Methylmalonyl coenzyme A (CoA) has been used in the preparation of the calibration curve in ultra-performance liquid chromatography-mass spectrometry (UPLC-MS/MS). It has also been used in the measurement of methylmalonyl-CoA mutase and methylmalonyl-CoA epimerase activity.