CID 56674823

Base Information

• Chemical Name: CID 56674823
• CAS No.: 862255-64-9
• Molecular Formula: C27H42O12
• Molecular Weight: 558.6
• Metabolomics Workbench ID: 142803
• Wikidata: Q105157350
• Mol file: 862255-64-9.mol

Synonyms:valeriotriate B;862255-64-9;[7-(Acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate

Chemical Property of CID 56674823

Chemical Property:

• PKA: 11.38±0.70(Predicted)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 558.26762677
• Heavy Atom Count: 39
• Complexity: 941

Purity/Quality:

99% ^*data from raw suppliers

ValeriotriateB 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)O)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O