Details of the Drug

General Information of Drug (ID: DMY2RVX)

• Drug Name: Phosphatidylcholine
• Synonyms: Phosphatidylcholine; ZINC32792133; (7s)-4-Hydroxy-N,N,N-Trimethyl-9-Oxo-7-[(Palmitoyloxy)methyl]-3,5,8-Trioxa-4-Phosphahexacosan-1-Aminium 4-Oxide; PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 763.1
  Logarithm of the Partition Coefficient (xlogp); 14.6
  Rotatable Bond Count (rotbonds); 42
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C42H85NO8P+
  IUPAC Name: 2-[[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
  Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
  InChI: PZNPLUBHRSSFHT-FAIXQHPJSA-O
  InChIKey: 1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m0/s1
• Cross-matching ID:
  PubChem CID: 14389436
  INTEDE ID: DR2122

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Lecithin-cholesterol acyltransferase (LCAT) Main DME	DELNI4J	LCAT_HUMAN	Substrate	[1]

References

• [1] Characterization of lecithin:cholesterol acyltransferase expressed in a human lung cell line. Protein Expr Purif. 2004 Aug;36(2):157-64.