P. aeruginosa Metabolome Database: 2-Demethylmenaquinone 8 (PAMDB001564)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB001564

Identification

Name:

2-Demethylmenaquinone 8

Description:

2-demethylmenaquinone 8 belongs to the class of Tetraterpenes. These are terpene molecules containing 10 consecutively linked isoprene units. (inferred from compound structure)

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

2-demethylmenaquinone 8
Demethylmenaquinone
DMK-8

Chemical Formula:

C₅₀H₇₀O₂

Average Molecular Weight:

703.0896

Monoisotopic Molecular Weight:

702.537581484

InChI Key:

GDUBPWSFXUAETN-AENDIINCSA-N

InChI:

InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+

CAS number:

Not Available

IUPAC Name:

2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione

Traditional IUPAC Name:

demethylmenaquinone

SMILES:

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Menaquinones

Alternative Parents

Substituents

Menaquinone
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

2-demethylmenaquinone (CHEBI:48455 )
Vitamin K (LMPR02030027 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.000202 mg/mL	ALOGPS
logP	10.02	ALOGPS
logP	14.72	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	236.36 m³·mol^-1	ChemAxon
Polarizability	90.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Membrane

Reactions:

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0323238900-c1cf779f996405bed20e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kcs-0426591000-f3dcc006b4aab412fcdc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100r-1225591000-3dd566bd125705c2fe7f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-32834522502b0efa06b4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0100002900-ddf9f8fd8f34480c9d8b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-1611139000-116bcc6bbe7a44846bcc	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	48455
HMDB ID	Not Available
Pubchem Compound ID	5376004
Kegg ID	C05818
ChemSpider ID	4525368
Wikipedia ID	Not Available
BioCyc ID	DEMETHYLMENAQUINONE
EcoCyc ID	DEMETHYLMENAQUINONE

2-Demethylmenaquinone 8 (PAMDB001564)

Structure for 2-Demethylmenaquinone 8 (PAMDB001564)