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

Structure

InChI Key SNKAWJBJQDLSFF-AOMFJDGTSA-O
Smiles CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC
InChI
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H85N1O8P1
Molecular Weight 786.6
AlogP 12.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 40.0
Polar Surface Area 108.36
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 4235-95-4
NORMAN SUSDAT