NP-MRD: Showing NP-Card for 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione (NP0289249)

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Record Information

Version

2.0

Created at

2022-09-09 19:20:48 UTC

Updated at

2022-09-09 19:20:49 UTC

NP-MRD ID

NP0289249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione

Description

Methionaquinone belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione was first documented in 1987 (PMID: 3584059). Based on a literature review a small amount of articles have been published on Methionaquinone (PMID: 11157962) (PMID: 10803945).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221202D          

 49 50  0  0  0  0            999 V2000
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  4 40  1  0  0  0  0
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 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

117118  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0289249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC(C)CCCC(C)C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H68O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,22,24,26,28,30-32,34-35H,12-21,23,25,27,29,33H2,1-9H3/b36-22+,37-24+,38-26+,39-28+,40-32+

> <INCHI_KEY>
FXFQFVYRDSNDIV-NYXKEPFMSA-N

> <FORMULA>
C46H68O2S

> <MOLECULAR_WEIGHT>
685.11

> <EXACT_MASS>
684.494002604

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
88.2783709896434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)-1,4-dihydronaphthalene-1,4-dione

> <JCHEM_LOGP>
14.256324544333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4036579558979145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
223.60290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0     -10.669 -24.640   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -26.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -29.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -29.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005 -26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -26.950   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.337 -29.260   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338 -26.950   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.337 -23.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₈O₂S

Average Mass

685.1100 Da

Monoisotopic Mass

684.49400 Da

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC(C)CCCC(C)C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C46H68O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,22,24,26,28,30-32,34-35H,12-21,23,25,27,29,33H2,1-9H3/b36-22+,37-24+,38-26+,39-28+,40-32+

InChI Key

FXFQFVYRDSNDIV-NYXKEPFMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Menaquinone
Naphthoquinone
Naphthalene
Quinone
Aryl ketone
Vinylogous thioester
Benzenoid
Ketone
Thioenolether
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	14.26	ChemAxon
pKa (Strongest Basic)	-7.4	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	223.6 m³·mol⁻¹	ChemAxon
Polarizability	88.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13255529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shimada H, Shida Y, Nemoto N, Oshima T, Yamagishi A: Quinone profiles of Thermoplasma acidophilum HO-62. J Bacteriol. 2001 Feb;183(4):1462-5. doi: 10.1128/JB.183.4.1462-1465.2001. [PubMed:11157962 ]
Ishii M, Takishita S, Iwasaki T, Peerapornpisal Y, Yoshino J, Kodama T, Igarashi Y: Purification and characterization of membrane-bound hydrogenase from Hydrogenobacter thermophilus strain TK-6, an obligately autotrophic, thermophilic, hydrogen-oxidizing bacterium. Biosci Biotechnol Biochem. 2000 Mar;64(3):492-502. doi: 10.1271/bbb.64.492. [PubMed:10803945 ]
Ishii M, Kawasumi T, Igarashi Y, Kodama T, Minoda Y: 2-Methylthio-1,4-naphthoquinone, a unique sulfur-containing quinone from a thermophilic hydrogen-oxidizing bacterium, Hydrogenobacter thermophilus. J Bacteriol. 1987 Jun;169(6):2380-4. doi: 10.1128/jb.169.6.2380-2384.1987. [PubMed:3584059 ]
LOTUS database [Link]

Showing NP-Card for 2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione (NP0289249)

MOL for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

3D MOL for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

3D SDF for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

3D-SDF for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

PDB for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

3D PDB for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

SMILES for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

INCHI for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

Structure for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)

3D Structure for NP0289249 (2-[(2e,6e,10e,14e,18e)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaen-1-yl]-3-(methylsulfanyl)naphthalene-1,4-dione)