NP-MRD: Showing NP-Card for Arachisprenol 12 (NP0085354)

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Record Information

Version

2.0

Created at

2022-04-29 05:54:40 UTC

Updated at

2022-04-29 05:54:40 UTC

NP-MRD ID

NP0085354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arachisprenol 12

Description

Arachisprenol 12 is found in Arachis hypogaea .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207542D          

 61 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292207542D          

 61 60  0  0  0  0            999 V2000
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   24.3375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29?,52-31?,53-33?,54-35?,55-37?,56-39?,57-41?,58-43?,59-45?,60-47?

> <INCHI_KEY>
BDMCAOBQLHJGBE-PSHINTTDSA-N

> <FORMULA>
C60H98O

> <MOLECULAR_WEIGHT>
835.443

> <EXACT_MASS>
834.761767776

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
110.96279391640309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
19.099526046

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
289.2081

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      53.130  30.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.360  29.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.130  28.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.820  29.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.050  28.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.740  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.510  25.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.430  25.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.120  24.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.890  22.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.000  -2.667   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                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₈O

Average Mass

835.4430 Da

Monoisotopic Mass

834.76177 Da

IUPAC Name

(42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

Traditional Name

(42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

InChI Identifier

InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29?,52-31?,53-33?,54-35?,55-37?,56-39?,57-41?,58-43?,59-45?,60-47?

InChI Key

BDMCAOBQLHJGBE-PSHINTTDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arachis hypogaea	Plant	KNApSAcK

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	9.82	ALOGPS
logP	19.1	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	289.21 m³·mol⁻¹	ChemAxon
Polarizability	110.96 Å³	ChemAxon
Number of Rings	0	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 Arachisprenol 12 (NP0085354)

MOL for NP0085354 (Arachisprenol 12)

3D MOL for NP0085354 (Arachisprenol 12)

3D SDF for NP0085354 (Arachisprenol 12)

3D-SDF for NP0085354 (Arachisprenol 12)

PDB for NP0085354 (Arachisprenol 12)

3D PDB for NP0085354 (Arachisprenol 12)

SMILES for NP0085354 (Arachisprenol 12)

INCHI for NP0085354 (Arachisprenol 12)

Structure for NP0085354 (Arachisprenol 12)

3D Structure for NP0085354 (Arachisprenol 12)