Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key SVETUDAIEHYIKZ-IUPFWZBJSA-N
Smiles CCCCCCCCC=C/CCCCCCCCO[P](=O)(OCCCCCCCCC=C/CCCCCCCC)OCCCCCCCCC=C/CCCCCCCC
InChI
InChI=1S/C54H105O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-59(55,57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H105O4P1
Molecular Weight 848.78
AlogP 20.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 51.0
Polar Surface Area 44.76
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 3305-68-8
NORMAN SUSDAT
PubChem 6436723
ChemSpider 4941341.0