PA8

1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE

Created:	2004-08-02
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where PA8 is found as a standalone ligand

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	64
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	0

2D diagram of PA8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE
Systematic Name (OpenEye OEToolkits)	[(2R)-2,3-di(octanoyloxy)propyl] hydrogen phosphate
Formula	C₁₉ H₃₆ O₈ P
Molecular Weight	423.458
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P([O-])(O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC
SMILES	CACTVS	3.341	CCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCC
InChI	InChI	1.03	InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-1/t17-/m1/s1
InChIKey	InChI	1.03	XYSBQYUENLDGMI-QGZVFWFLSA-M

Related Resource References

Resource Name	Reference
PubChem	25200673

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.