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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:34 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035516

Secondary Accession Numbers

HMDB35516

Metabolite 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 has been detected, but not quantified in, herbs and spices. This could make 5-decanoyl-2-nonylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Decanoyl-2-nonylpyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0035516
     RDKit          3D
5-Decanoyl-2-nonylpyridine
 67 67  0  0  0  0  0  0  0  0999 V2000
   -7.3324   -2.4507   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6033   -1.1931   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    0.0207   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    1.2050   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.6595    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.2695   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.6429   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3599   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.3750    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.3185    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.5591    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.8984    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4042    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.6944    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.2823    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.0088    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.1617    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.4054    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -1.6135    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9590    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -0.9143   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -0.6367   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    0.4138   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -0.0135   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    1.5509    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.8706    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -2.1497   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -3.0638   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -3.1317   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.0438    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5656   -1.4075    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.1350   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -0.1752   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    2.0715   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600    0.9180    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484    0.7920    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    2.4106    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117    3.2368   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    2.7914    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.4295   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.5641   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.5178   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.1968   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.5784    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.6710    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.2026    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.7463    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.9326    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.7834   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.0437    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.6925    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.4114    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.5483    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -2.4963    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130   -1.7370    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -2.8190    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -2.4277   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -1.3351   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.0194   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.5476   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767   -0.2833    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378    0.7165   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.3459   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    0.2794   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -1.1033   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574    0.5599   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    2.9079    0.6730 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 13  2  0
 13 14  1  0
 14 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 25  1  0
 25 26  2  0
 26 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
 13 46  1  0
 14 47  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
 26 67  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>
HMDB0035516

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0035516
     RDKit          3D
5-Decanoyl-2-nonylpyridine
 67 67  0  0  0  0  0  0  0  0999 V2000
   -7.3324   -2.4507   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6033   -1.1931   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    0.0207   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    1.2050   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.6595    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.2695   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.6429   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3599   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.3750    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.3185    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.5591    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.8984    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4042    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.6944    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.2823    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.0088    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.1617    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.4054    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -1.6135    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9590    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -0.9143   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -0.6367   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    0.4138   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -0.0135   -2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    1.5509    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    1.8706    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -2.1497   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -3.0638   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253   -3.1317   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   -1.0438    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5656   -1.4075    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.1350   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -0.1752   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    2.0715   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600    0.9180    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484    0.7920    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    2.4106    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117    3.2368   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    2.7914    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.4295   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.5641   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.5178   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.1968   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.5784    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.6710    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.2026    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.7463    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.9326    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.7834   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.0437    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.6925    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.4114    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.5483    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -2.4963    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130   -1.7370    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -2.8190    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -2.4277   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -1.3351   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.0194   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.5476   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767   -0.2833    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378    0.7165   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    1.3459   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    0.2794   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -1.1033   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574    0.5599   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    2.9079    0.6730 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 13  2  0
 13 14  1  0
 14 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 25  1  0
 25 26  2  0
 26 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
 13 46  1  0
 14 47  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
 26 67  1  0
M  END

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

COMPND    HMDB0035516
HETATM    1  C1  UNL     1      -7.332  -2.451  -1.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.603  -1.193  -0.399  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.828   0.021  -1.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.072   1.205  -0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.996   1.659   0.437  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.768   2.270  -0.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.820   1.643  -0.975  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.174   0.360  -0.600  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.376   0.375   0.673  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.262   1.318   0.644  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.523   2.559   0.643  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.867   0.898   0.617  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.434  -0.404   0.583  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.928  -0.694   0.579  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.888   0.282   0.607  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.370  -0.009   0.602  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.877  -0.162   2.005  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.322  -0.405   2.165  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.946  -1.614   1.643  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.932  -1.959   0.217  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.520  -0.914  -0.697  1.00  0.00           C  
HETATM   22  C21 UNL     1       7.978  -0.637  -0.346  1.00  0.00           C  
HETATM   23  C22 UNL     1       8.524   0.414  -1.280  1.00  0.00           C  
HETATM   24  C23 UNL     1       8.471  -0.014  -2.730  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.446   1.551   0.640  1.00  0.00           N  
HETATM   26  C24 UNL     1       0.150   1.871   0.646  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.862  -2.150  -2.130  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.252  -3.064  -1.333  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.625  -3.132  -0.637  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.790  -1.044   0.315  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.566  -1.407   0.157  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.917   0.135  -1.902  1.00  0.00           H  
HETATM   33  H7  UNL     1      -8.726  -0.175  -1.959  1.00  0.00           H  
HETATM   34  H8  UNL     1      -8.483   2.071  -1.050  1.00  0.00           H  
HETATM   35  H9  UNL     1      -8.960   0.918   0.219  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.748   0.792   1.127  1.00  0.00           H  
HETATM   37  H11 UNL     1      -7.410   2.411   1.218  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.112   3.237  -0.613  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.198   2.791   0.808  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.987   2.430  -1.140  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.239   1.564  -2.015  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.803  -0.518  -0.695  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.370   0.197  -1.414  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.031   0.578   1.564  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.033  -0.671   0.835  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.155  -1.203   0.558  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.254  -1.746   0.551  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.857   0.933   0.204  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.615  -0.783  -0.100  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.276  -1.044   2.424  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.532   0.692   2.648  1.00  0.00           H  
HETATM   52  H26 UNL     1       5.516  -0.411   3.300  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.838   0.548   1.834  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.439  -2.496   2.177  1.00  0.00           H  
HETATM   55  H29 UNL     1       7.013  -1.737   2.023  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.720  -2.819   0.127  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.061  -2.428  -0.220  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.513  -1.335  -1.724  1.00  0.00           H  
HETATM   59  H33 UNL     1       5.960   0.019  -0.712  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.599  -1.548  -0.453  1.00  0.00           H  
HETATM   61  H35 UNL     1       8.077  -0.283   0.691  1.00  0.00           H  
HETATM   62  H36 UNL     1       9.538   0.717  -0.970  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.904   1.346  -1.219  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.504   0.279  -3.163  1.00  0.00           H  
HETATM   65  H39 UNL     1       8.680  -1.103  -2.852  1.00  0.00           H  
HETATM   66  H40 UNL     1       9.257   0.560  -3.268  1.00  0.00           H  
HETATM   67  H41 UNL     1      -0.184   2.908   0.673  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   11   12
CONECT   12   13   13   26
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   25
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   64   65   66
CONECT   25   26   26
CONECT   26   67
END

HMDB0035516
     RDKit          3D
5-Decanoyl-2-nonylpyridine
 67 67  0  0  0  0  0  0  0  0999 V2000
   -7.3324   -2.4507   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6033   -1.1931   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    0.0207   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    1.2050   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.6595    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.2695   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.6429   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3599   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.3750    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.3185    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    2.5591    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.8984    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.4042    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.6944    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.2823    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.0088    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.1617    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.4054    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -1.6135    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9590    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -0.9143   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4461    1.5509    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9173    0.1350   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256   -0.1752   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    2.0715   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600    0.9180    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484    0.7920    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    2.4106    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117    3.2368   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    2.7914    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    2.4295   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.5641   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.5178   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702    0.1968   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.5784    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.6710    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.2026    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.7463    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.9326    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.7834   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.0437    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.6925    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.4114    3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.5483    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -2.4963    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130   -1.7370    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -2.8190    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -2.4277   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -1.3351   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.0194   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -1.5476   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767   -0.2833    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5041    0.2794   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2574    0.5599   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    2.9079    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₄₁NO

Average Molecular Weight

359.5884

Monoisotopic Molecular Weight

359.318814939

IUPAC Name

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

Traditional Name

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

CAS Registry Number

149682-94-0

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

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035516)
Cell membrane (HMDB: HMDB0035516)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035516)

Source

Exogenous

Exogenous (HMDB: HMDB0035516)

Food

Food (HMDB: HMDB0035516)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035516)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035516)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00014 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.8e-05 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.003	31661259
DarkChem	[M-H]-	196.401	31661259
DeepCCS	[M+H]+	205.295	30932474
DeepCCS	[M-H]-	202.937	30932474
DeepCCS	[M-2H]-	235.823	30932474
DeepCCS	[M+Na]+	211.389	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Decanoyl-2-nonylpyridine	CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1	3342.8	Standard polar	33892256
5-Decanoyl-2-nonylpyridine	CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1	2753.0	Standard non polar	33892256
5-Decanoyl-2-nonylpyridine	CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1	2839.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Decanoyl-2-nonylpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gx0-6194000000-b8975a3036c088467803	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Decanoyl-2-nonylpyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 10V, Positive-QTOF	splash10-03di-0029000000-9751a322dbbdb5c3ab1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 20V, Positive-QTOF	splash10-01q9-3193000000-4a029654b6b03126981e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 40V, Positive-QTOF	splash10-0536-9370000000-e7c5e325f0e36840ca39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 10V, Negative-QTOF	splash10-0a4i-0019000000-e382723ea4d1f6ea3656	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 20V, Negative-QTOF	splash10-0a4i-0069000000-1bd72cfe22e29596b6e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 40V, Negative-QTOF	splash10-0f7o-3493000000-9bb4937a8948997f302c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 10V, Positive-QTOF	splash10-03di-0009000000-f5f3b881fe949b713101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 20V, Positive-QTOF	splash10-03fv-2679000000-07175b4de610d880422e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 40V, Positive-QTOF	splash10-001j-9710000000-ab770f185dba70940346	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 10V, Negative-QTOF	splash10-0a4i-0009000000-d00a2a4fa366a485d99f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 20V, Negative-QTOF	splash10-0a4i-0009000000-5683146c62aeb39ef2bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decanoyl-2-nonylpyridine 40V, Negative-QTOF	splash10-0udi-1492000000-fdee5cda1c2395dd5d44	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014208

KNApSAcK ID

C00054674

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Decanoyl-2-nonylpyridine (HMDB0035516)

MOL for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

3D MOL for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

3D SDF for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

3D-SDF for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

PDB for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

3D PDB for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

SMILES for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

INCHI for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

Structure for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

3D Structure for HMDB0035516 (5-Decanoyl-2-nonylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra