PC9

(7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE

Created:	2006-06-27
Last modified:	2021-03-13

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2 entries where PC9 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	137
Chiral Atom Count	4
Bond Count	136
Aromatic Bond Count	0

2D diagram of PC9

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Chemical Component Summary
Name	(7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
Synonyms	6,7-DIBROMO-PHOSPHATIDYLCHOLINE
Systematic Name (OpenEye OEToolkits)	2-[[(2R)-2-[(6S,7S)-6,7-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium
Formula	C₄₂ H₈₃ Br₂ N O₈ P
Molecular Weight	920.892
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	BrC(CCCCCCCCCCC)C(Br)CCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[CH](Br)[CH](Br)CCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC(C(CCCCCCCCCCC)Br)Br
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@@H]([C@H](CCCCCCCCCCC)Br)Br
InChI	InChI	1.03	InChI=1S/C42H82Br2NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-32-41(46)50-36-38(37-52-54(48,49)51-35-34-45(3,4)5)53-42(47)33-29-28-31-40(44)39(43)30-26-24-22-20-15-13-11-9-7-2/h38-40H,6-37H2,1-5H3/p+1/t38-,39+,40+/m1/s1
InChIKey	InChI	1.03	JYNIJUKRMQKJED-WKSNTLBMSA-O

Related Resource References

Resource Name	Reference
PubChem	16040245

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