phosphatidylethanolamine   Click here for help

GtoPdb Ligand ID: 2796

Abbreviated name: PE
Synonyms: cephalin
PDB Ligand
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 42
Topological polar surface area 144.19
Molecular weight 733.56
XLogP 15.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
Isomeric SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCC
InChI InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
InChI Key NJGIRBISCGPRPF-KXQOOQHDSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(2R)-1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-pentadecanoyloxypropan-2-yl] icosanoate
Synonyms Click here for help
cephalin
Database Links Click here for help
ChEBI CHEBI:16038
DrugBank Ligand DB04327
GtoPdb PubChem SID 53801035
PubChem CID 446872
RCSB PDB Ligand PTY
Search Google for chemical match using the InChIKey NJGIRBISCGPRPF-KXQOOQHDSA-N
Search Google for chemicals with the same backbone NJGIRBISCGPRPF
Search UniChem for chemical match using the InChIKey NJGIRBISCGPRPF-KXQOOQHDSA-N
Search UniChem for chemicals with the same backbone NJGIRBISCGPRPF
Wikipedia Phosphatidylethanolamine