PX4

1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

Created:	2004-07-27
Last modified:	2011-06-04

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Chemical Details
Formal Charge	1
Atom Count	119
Chiral Atom Count	2
Bond Count	118
Aromatic Bond Count	0

2D diagram of PX4

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Chemical Component Summary
Name	1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Systematic Name (OpenEye OEToolkits)	2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium
Formula	C₃₆ H₇₃ N O₈ P
Molecular Weight	678.94
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
InChIKey	InChI	1.03	CITHEXJVPOWHKC-UUWRZZSWSA-O

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1235508
PubChem	5313082
ChEMBL	CHEMBL1235508

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