Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2122)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 763.1 Topological Polar Surface Area 108
Heavy Atom Count 52 Rotatable Bond Count 42
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
14389436
Formula
C42H85NO8P+
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
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
InChIKey
PZNPLUBHRSSFHT-FAIXQHPJSA-O
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Choline DM003230
305
Other reaction - Synthesis of phosphatidylserine from phosphatidylcholine 1 Human
Palmitate DM003598
985
Hydrolysis - 1-Acyl hydrolysis of phosphatidylcholine 1 Human
Phosphatidylcholine M1 PDM007621
5013207
Conjugation - Phosphatidylcholine cholesterol O-acylation 1 Human
Phosphatidylcholine M11 PDM007628
9546670
Hydrolysis - 1-Acyl hydrolysis of phosphatidylcholine 1 Human
Phosphatidylcholine M13 PDM007630
74828924
Hydrolysis - Phosphate hydrolysis from phosphatidylcholine 1 Human
Phosphatidylcholine M14 PDM007631
33993
Hydrolysis - Phosphate hydrolysis from phosphatidylcholine 1 Human
Phosphatidylcholine M2 PDM007622
86555
Hydrolysis - 2-Acyl hydrolysis of phosphatidylcholine 1 Human
Phosphatidylcholine M2 PDM007622
86555
Conjugation - Phosphatidylcholine sitosterol O-acylation 1 Human
Phosphatidylcholine M2 PDM007622
86555
Conjugation - Phosphatidylcholine cerebrosterol O-acylation 1 Human
Phosphatidylcholine M2 PDM007622
86555
Conjugation - Phosphatidylcholine cholesterol O-acylation 1 Human
Phosphatidylcholine M3 PDM007623 N. A. Conjugation - Phosphatidylcholine cerebrosterol O-acylation 1 Human
Phosphatidylcholine M5 PDM007624
13828706
Conjugation - Phosphatidylcholine sitosterol O-acylation 1 Human
Phosphatidylcholine M7 PDM007625
75958930
Other reaction - Synthesis of phosphatidylserine from phosphatidylcholine 1 Human
Phosphatidylcholine M9 PDM007627
5281
Hydrolysis - 2-Acyl hydrolysis of phosphatidylcholine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Lecithin-cholesterol acyltransferase (LCAT) DME0545 Homo sapiens
LCAT_HUMAN
2.3.1.43
[2]
Unclear metabolic mechanism (DME-unclear) DME1278 Lactobacillus acetotolerans Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Lecithin-cholesterol acyltransferase (LCAT) DME0545 Km = 0.0006 microM
LCAT_HUMAN
[2]
References
1 Emerging treatments for ulcerative colitis: a systematic review. Scand J Gastroenterol. 2017 Sep;52(9):923-931.
2 Characterization of lecithin:cholesterol acyltransferase expressed in a human lung cell line. Protein Expr Purif. 2004 Aug;36(2):157-64.
3 Resveratrol attenuates trimethylamine-N-oxide (TMAO)-induced atherosclerosis by regulating TMAO synthesis and bile acid metabolism via remodeling of the gut microbiota. mBio. 2016 Apr 5;7(2):e02210-15.

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