PC7

(7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE

Created:	2006-06-29
Last modified:	2020-06-05

Find Related PDB Entry
16 entries where PC7 is found as a standalone ligand1 entries where PC7 is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	137
Chiral Atom Count	2
Bond Count	136
Aromatic Bond Count	0

2D diagram of PC7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
Synonyms	PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC
Systematic Name (OpenEye OEToolkits)	2-[[(2S)-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium
Formula	C₄₂ H₈₅ N O₈ P
Molecular Weight	763.1
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C
InChI	InChI	1.03	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	InChI	1.03	PZNPLUBHRSSFHT-FAIXQHPJSA-O

Related Resource References

Resource Name	Reference
PubChem	14389436

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.