VTQ

RRR-ALPHA-TOCOPHERYLQUINONE

Created:	2003-08-08
Last modified:	2011-06-04

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3 entries where VTQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	3
Bond Count	82
Aromatic Bond Count	0

2D diagram of VTQ

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Chemical Component Summary
Name	RRR-ALPHA-TOCOPHERYLQUINONE
Systematic Name (OpenEye OEToolkits)	2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethyl-hexadecyl]-3,5,6-trimethyl-cyclohexa-2,5-diene-1,4-dione
Formula	C₂₉ H₅₀ O₃
Molecular Weight	446.706
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(=C(C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C
SMILES	CACTVS	3.341	CC(C)CCC[CH](C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
Canonical SMILES	CACTVS	3.341	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
InChI	InChI	1.03	InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey	InChI	1.03	LTVDFSLWFKLJDQ-IEOSBIPESA-N

Drug Info: DrugBank

DrugBank ID	DB14094
Name	Tocopherylquinone
Groups	experimental investigational
Synonyms	alpha-Tocoquinone alpha-Tocopherylquinone alpha-Tocopheroquinone alpha-Tocopherolquinone Metarene Tocopherylquinone Vitamin E quinone ATQ alpha-Tocopherol quinone
Brand Names	NESTABS DHA Prenatal Multi-vitamin/Mineral Supplement with DHA/EPA
Categories	Anticoagulants Antihypertensive Agents Antioxidants Benzopyrans Biological Factors Cardiovascular Agents Compounds used in a research, industrial, or household setting Hematologic Agents Heterocyclic Compounds, Fused-Ring Protective Agents Pyrans
CAS number	7559-04-8

Related Resource References

Resource Name	Reference
PubChem	2734086
ChEMBL	CHEMBL1223852

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.