NP-MRD: Showing NP-Card for Ubiquinone 10 (NP0333973)

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Record Information

Version

2.0

Created at

2024-09-09 21:30:15 UTC

Updated at

2024-09-09 21:30:16 UTC

NP-MRD ID

NP0333973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ubiquinone 10

Description

Isolated from beef heart. Ubiquinone 10 is found in animal foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300022D          

 72 72  0  0  0  0            999 V2000
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M  END


  Mrv2104 05252300022D          

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 59 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333973

> <DATABASE_NAME>
NP-MRD

> <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])CC\C(C)=C(\[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26-,46-28-,47-30+,48-32+,49-34-,50-36-,51-38-,52-40-,53-42+

> <INCHI_KEY>
ACTIUHUUMQJHFO-DMADQYQOSA-N

> <FORMULA>
C59H90O4

> <MOLECULAR_WEIGHT>
863.365

> <EXACT_MASS>
862.683911378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
105.99804284545868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6Z,10Z,14Z,18Z,22E,26E,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
17.156128291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
286.6052000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6Z,10Z,14Z,18Z,22E,26E,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0     -10.669  18.480   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.667  18.480   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000  13.860   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.335  13.860   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.004  13.860   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.003   6.930   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.667   4.620   0.000  0.00  0.00           H+0
CONECT    1   44                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   51                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   54                                                            
CONECT   13   62                                                            
CONECT   14   63                                                            
CONECT   15   24   25                                                       
CONECT   16   26   27                                                       
CONECT   17   28   29                                                       
CONECT   18   30   31                                                       
CONECT   19   32   33                                                       
CONECT   20   34   35                                                       
CONECT   21   36   37                                                       
CONECT   22   38   39                                                       
CONECT   23   40   41                                                       
CONECT   24   15   44                                                       
CONECT   25   15   45                                                       
CONECT   26   16   64   45                                                  
CONECT   27   16   46                                                       
CONECT   28   17   65   46                                                  
CONECT   29   17   47                                                       
CONECT   30   18   66   47                                                  
CONECT   31   18   48                                                       
CONECT   32   19   67   48                                                  
CONECT   33   19   49                                                       
CONECT   34   20   68   49                                                  
CONECT   35   20   50                                                       
CONECT   36   21   69   50                                                  
CONECT   37   21   51                                                       
CONECT   38   22   70   51                                                  
CONECT   39   22   52                                                       
CONECT   40   23   71   52                                                  
CONECT   41   23   53                                                       
CONECT   42   72   43   53                                                  
CONECT   43   42   55                                                       
CONECT   44    1    2   24                                                  
CONECT   45    3   25   26                                                  
CONECT   46    4   27   28                                                  
CONECT   47    5   29   30                                                  
CONECT   48    6   31   32                                                  
CONECT   49    7   33   34                                                  
CONECT   50    8   35   36                                                  
CONECT   51    9   37   38                                                  
CONECT   52   10   39   40                                                  
CONECT   53   11   41   42                                                  
CONECT   54   12   55   56                                                  
CONECT   55   43   54   57                                                  
CONECT   56   54   58   60                                                  
CONECT   57   55   59   61                                                  
CONECT   58   56   59   62                                                  
CONECT   59   57   58   63                                                  
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   13   58                                                       
CONECT   63   14   59                                                       
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   40                                                            
CONECT   72   42                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₉₀O₄

Average Mass

863.3650 Da

Monoisotopic Mass

862.68391 Da

IUPAC Name

2-[(2E,6Z,10Z,14Z,18Z,22E,26E,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(2E,6Z,10Z,14Z,18Z,22E,26E,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

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])CC\C(C)=C(\[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26-,46-28-,47-30+,48-32+,49-34-,50-36-,51-38-,52-40-,53-42+

InChI Key

ACTIUHUUMQJHFO-DMADQYQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	17.16	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	286.61 m³·mol⁻¹	ChemAxon
Polarizability	106 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Not Available

Showing NP-Card for Ubiquinone 10 (NP0333973)

MOL for NP0333973 (Ubiquinone 10)

3D MOL for NP0333973 (Ubiquinone 10)

3D SDF for NP0333973 (Ubiquinone 10)

3D-SDF for NP0333973 (Ubiquinone 10)

PDB for NP0333973 (Ubiquinone 10)

3D PDB for NP0333973 (Ubiquinone 10)

SMILES for NP0333973 (Ubiquinone 10)

INCHI for NP0333973 (Ubiquinone 10)

Structure for NP0333973 (Ubiquinone 10)

3D Structure for NP0333973 (Ubiquinone 10)