NP-MRD: Showing NP-Card for 5-Decanoyl-2-nonylpyridine (NP0085004)

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Record Information

Version

2.0

Created at

2022-04-29 05:35:41 UTC

Updated at

2022-04-29 05:35:41 UTC

NP-MRD ID

NP0085004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Decanoyl-2-nonylpyridine

Description

5-Decanoyl-2-nonylpyridine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 5-Decanoyl-2-nonylpyridine is a strong basic compound (based on its pKa). Outside of the human body, 5-Decanoyl-2-nonylpyridine has been detected, but not quantified in, herbs and spices. 5-Decanoyl-2-nonylpyridine is found in Houttuynia cordata . This could make 5-decanoyl-2-nonylpyridine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308312D          

 26 26  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
   -9.4961    1.5045   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554    0.4200   -1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5209   -0.6371   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -0.0058   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -1.1142   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -0.5374   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.5537    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.0846    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.0847    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.7770    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.9850    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.0108    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.3520    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.0535    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -1.4540    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -2.2900    1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.9064    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -2.0104   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -1.0931   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.0233    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    0.7797    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    1.4112   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.3673   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    2.9694   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.1582    1.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.5889    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0237    1.1340    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5059    1.8871   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    2.2780   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3649    0.8385   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5472   -0.0581   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -1.4772   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7189   -1.0262    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    0.8022   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8659    0.4601   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.8742   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -1.5851    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -0.1206   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140   -1.3524   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.4246    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    0.2169    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    1.9226    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    1.5180   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.2930    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296   -0.8037    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.7982    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -3.1035    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -1.7058    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -3.1726    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -3.5301    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -3.7202    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -1.4647   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -2.6460   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -0.6150   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283   -1.6612   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499    0.6868    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -0.4415    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    1.5926    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067    0.1061    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    0.7298   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415    2.0294   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    3.1965   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    1.8422   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    3.3901   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    2.1592   -3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    3.7172   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    1.6372    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 26  2  0
 26 25  1  0
 25 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 26 67  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 14 47  1  0
 13 46  1  0
M  END


  Mrv0541 05061308312D          

 26 26  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  2  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

> <INCHI_KEY>
XPASABMPOWTXIB-UHFFFAOYSA-N

> <FORMULA>
C24H41NO

> <MOLECULAR_WEIGHT>
359.5884

> <EXACT_MASS>
359.318814939

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06213832715981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-nonylpyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
8.71

> <JCHEM_LOGP>
8.069624080666664

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.78006232025547

> <JCHEM_PKA_STRONGEST_BASIC>
4.345472346944858

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
112.56319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-nonylpyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   23                                                       
CONECT   18   16   24                                                       
CONECT   19   20   22                                                       
CONECT   20   19   23                                                       
CONECT   21   22   25                                                       
CONECT   22   19   21   24                                                  
CONECT   23   17   20   25                                                  
CONECT   24   18   22   26                                                  
CONECT   25   21   23                                                       
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
1-(6-Nonyl-3-pyridinyl)-1-decanone, 9ci	HMDB

Chemical Formula

C₂₄H₄₁NO

Average Mass

359.5884 Da

Monoisotopic Mass

359.31881 Da

IUPAC Name

1-(6-nonylpyridin-3-yl)decan-1-one

Traditional Name

1-(6-nonylpyridin-3-yl)decan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1

InChI Identifier

InChI=1S/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

InChI Key

XPASABMPOWTXIB-UHFFFAOYSA-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
Houttuynia cordata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	8.71	ALOGPS
logP	8.07	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.78	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	112.56 m³·mol⁻¹	ChemAxon
Polarizability	48.06 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

HMDB ID

HMDB0035516

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014208

KNApSAcK ID

Not Available

Chemspider ID

30777091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85697559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Decanoyl-2-nonylpyridine (NP0085004)

MOL for NP0085004 (5-Decanoyl-2-nonylpyridine)

3D MOL for NP0085004 (5-Decanoyl-2-nonylpyridine)

3D SDF for NP0085004 (5-Decanoyl-2-nonylpyridine)

3D-SDF for NP0085004 (5-Decanoyl-2-nonylpyridine)

PDB for NP0085004 (5-Decanoyl-2-nonylpyridine)

3D PDB for NP0085004 (5-Decanoyl-2-nonylpyridine)

SMILES for NP0085004 (5-Decanoyl-2-nonylpyridine)

INCHI for NP0085004 (5-Decanoyl-2-nonylpyridine)

Structure for NP0085004 (5-Decanoyl-2-nonylpyridine)

3D Structure for NP0085004 (5-Decanoyl-2-nonylpyridine)