NP-MRD: Showing NP-Card for 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione (NP0230330)

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Record Information

Version

2.0

Created at

2022-09-06 10:44:39 UTC

Updated at

2022-09-06 10:44:39 UTC

NP-MRD ID

NP0230330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione

Description

2-(3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione is found in Glycomyces rutgersensis. Based on a literature review very few articles have been published on 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062212442D          

 63 64  0  0  0  0            999 V2000
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M  END


  Mrv1652309062212442D          

 63 64  0  0  0  0            999 V2000
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   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0230330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H92O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,42-44,53-54H,15-23,25,27,29,31,33,35,37-41,45H2,1-12H3

> <INCHI_KEY>
ZLDOXQQBKCBYHC-UHFFFAOYSA-N

> <FORMULA>
C61H92O2

> <MOLECULAR_WEIGHT>
857.405

> <EXACT_MASS>
856.709732202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
111.40073142820468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione

> <JCHEM_LOGP>
19.249151977000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
286.6224000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.677  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      40.010  -1.540   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      34.676  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   62                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56   62                                                  
CONECT   62   61   51   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₉₂O₂

Average Mass

857.4050 Da

Monoisotopic Mass

856.70973 Da

IUPAC Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C61H92O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,42-44,53-54H,15-23,25,27,29,31,33,35,37-41,45H2,1-12H3

InChI Key

ZLDOXQQBKCBYHC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycomyces rutgersensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Polyterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	19.25	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	31	ChemAxon
Refractivity	286.62 m³·mol⁻¹	ChemAxon
Polarizability	111.4 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

163063205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione (NP0230330)

MOL for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

3D MOL for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

3D SDF for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

3D-SDF for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

PDB for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

3D PDB for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

SMILES for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

INCHI for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

Structure for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)

3D Structure for NP0230330 (2-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaen-1-yl)-3-methylnaphthalene-1,4-dione)