PQ9

5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE

Created:	2004-02-05
Last modified:	2012-01-05

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6 entries where PQ9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	109
Chiral Atom Count	0
Bond Count	109
Aromatic Bond Count	0

2D diagram of PQ9

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Chemical Component Summary
Name	5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE
Systematic Name (OpenEye OEToolkits)	5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione
Formula	C₄₃ H₆₄ O₂
Molecular Weight	612.967
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(=CC(=O)C(=C1C)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
SMILES	CACTVS	3.385	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C
SMILES	OpenEye OEToolkits	1.7.5	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical SMILES	CACTVS	3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C
Canonical SMILES	OpenEye OEToolkits	1.7.5	CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
InChI	InChI	1.03	InChI=1S/C43H64O2/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-41-31-42(44)39(9)40(10)43(41)45/h17,19,21,23,25,27,29,31H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+
InChIKey	InChI	1.03	JXUCGUASMMLSBH-HOHOQCMASA-N

Related Resource References

Resource Name	Reference
PubChem	5459388

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.