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Record Information
Version	2.0
Creation Date	2015-06-04 16:07:19 -0600
Update Date	2015-09-14 16:46:22 -0600
Secondary Accession Numbers	ECMDB23820
Identification
Name:	Demethylmenaquinol
Description	Demethylmenaquinol is an intermediate in nitrate respiration in E.coli. It is a substrate for the enzyme nitrate reductase A (NarGHI) (PMID: 25976528).
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xad0cdd54> Close
Synonyms:	Not Available
Chemical Formula:	(C5H8)nC15H16O2
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	WASWRHBQWJCLSQ-RVDMUPIBSA-N
InChI:	InChI=1S/C20H24O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13,21-22H,6,8,12H2,1-3H3/b15-11+
CAS number:	Not Available
IUPAC Name:	Not Available
Traditional IUPAC Name:	Not Available
SMILES:	CC(C)=CCC\C(C)=C\CC1=C(O)C2=CC=CC=C2C(O)=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Prenol lipids
Sub Class	Quinone and hydroquinone lipids
Direct Parent	Prenylated hydroquinones
Alternative Parents	Naphthols and derivatives Bicyclic monoterpenoids Aromatic monoterpenoids Hydroquinones 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Substituents	Prenylbenzoquinol 1-naphthol Naphthalene Monoterpenoid Bicyclic monoterpenoid Aromatic monoterpenoid Hydroquinone 1-hydroxy-2-unsubstituted benzenoid Phenol Benzenoid Organic oxygen compound Hydrocarbon derivative Organooxygen compound Aromatic homopolycyclic compound
Molecular Framework	Aromatic homopolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	Not Available
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.0036 g/L ALOGPS logP 5.76 ALOGPS logS -4.9 ALOGPS Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Demethylmenaquinol + S-Adenosylmethionine + Demethylmenaquinol <> Menaquinol 6 + S-Adenosylhomocysteine Geranyl-PP + 1,4-Dihydroxy-2-naphthoic acid <> Demethylmenaquinol + Pyrophosphate + Carbon dioxide
SMPDB Pathways:	Not Available
KEGG Pathways:	Metabolic pathways eco01100 Ubiquinone and other terpenoid-quinone biosynthesis ec00130
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0002-0390000000-74ed1560cfe3c732d66c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00di-3950000000-8b17282e0fe939b8e7fe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0gb9-9410000000-fc87372477039366786e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0002-0090000000-15340d3235dd8ac7d851 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0002-0190000000-2d71c0279049d4b24baf View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-1930000000-5d055dcb6bf482124dc6 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 56928124 Kegg ID C19847 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes