PEW

(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE

Created:	2006-07-06
Last modified:	2020-06-05

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1 entries where PEW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	127
Chiral Atom Count	4
Bond Count	126
Aromatic Bond Count	0

2D diagram of PEW

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Chemical Component Summary
Name	(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE
Synonyms	DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Systematic Name (OpenEye OEToolkits)	[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate
Formula	C₃₉ H₇₆ Br₂ N O₈ P
Molecular Weight	877.804
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br
InChI	InChI	1.03	InChI=1S/C39H76Br2NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-42)50-39(44)30-26-22-18-20-24-28-37(41)36(40)27-23-19-10-8-6-4-2/h35-37H,3-34,42H2,1-2H3,(H,45,46)/t35-,36+,37+/m1/s1
InChIKey	InChI	1.03	DQMAEWCVUIFGMB-BOALQFNTSA-N

Related Resource References

Resource Name	Reference
PubChem	16040251

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