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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:31 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035515

Secondary Accession Numbers

HMDB35515

Metabolite Identification

Common Name

3,5-Didecanoylpyridine

Description

3,5-Didecanoylpyridine 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. 3,5-Didecanoylpyridine has been detected, but not quantified in, herbs and spices. This could make 3,5-didecanoylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Didecanoylpyridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241218162D          

 28 28  0  0  0  0            999 V2000
   -0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0035515
     RDKit          3D
3,5-Didecanoylpyridine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.2985   -2.2222    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1544   -1.4026    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -0.1443    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9631    0.7712    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    2.0001    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    1.6824   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    0.9815   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.8783   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.3368   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    1.0430   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.2597   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.4930   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.1932   -3.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.3183   -3.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -0.5623   -2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.2870   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.5417   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.2739    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.0972   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -1.2425    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.8039    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -0.9566   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.4362    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.5472    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769    0.0505    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    0.6363    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    0.5767    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    0.2311   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2661   -1.9770    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -3.3115    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4193   -1.9609    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -1.1936    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502   -2.0295    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0212    0.3832    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063   -0.4533   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535    1.1302    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.2755    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    2.7820    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    2.4621    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    2.6559   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    1.0903   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.0034   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    0.7925   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    1.9941    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    2.9094   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.4318   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.0710   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.3883   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.9667   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.0633   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.3095   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.9405    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.2687    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -2.7907    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -1.9498    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.4809   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -0.8600   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    1.1032   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    0.8406    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    1.6143    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.0076    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    0.2394    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812   -1.0846    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5268    1.7185    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776    0.1380    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.3951   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    0.5991   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    1.4608   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    0.4577   -0.3863 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  2  0
 28 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
M  END


  Mrv0541 02241218162D          

 28 28  0  0  0  0            999 V2000
   -0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035515

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

> <INCHI_KEY>
TWSXMOSHPGZBJE-UHFFFAOYSA-N

> <FORMULA>
C25H41NO2

> <MOLECULAR_WEIGHT>
387.5985

> <EXACT_MASS>
387.313729561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18346367956737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-decanoylpyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.495901430333333

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.789782718739886

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.12362060323668

> <JCHEM_PKA_STRONGEST_BASIC>
2.5392392778072974

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
118.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-decanoylpyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035515
     RDKit          3D
3,5-Didecanoylpyridine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.2985   -2.2222    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1544   -1.4026    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -0.1443    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9631    0.7712    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    2.0001    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    1.6824   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    0.9815   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.8783   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.3368   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    1.0430   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    1.2597   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    0.4930   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.1932   -3.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.3183   -3.9319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -0.5623   -2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.2870   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.5417   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.2739    0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.0972   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -1.2425    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -1.8039    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -0.9566   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.4362    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    0.5472    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769    0.0505    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    0.6363    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    0.5767    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    0.2311   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2661   -1.9770    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -3.3115    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4193   -1.9609    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -1.1936    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502   -2.0295    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0212    0.3832    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063   -0.4533   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535    1.1302    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.2755    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531    2.7820    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    2.4621    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    2.6559   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    1.0903   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.0034   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973    0.7925   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    1.9941    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    2.9094   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.4318   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.0710   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    0.3883   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.9667   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.0633   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.3095   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.9405    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.2687    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -2.7907    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070   -1.9498    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.4809   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -0.8600   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    1.1032   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    0.8406    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    1.6143    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.0076    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    0.2394    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812   -1.0846    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5268    1.7185    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776    0.1380    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.3951   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    0.5991   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    1.4608   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    0.4577   -0.3863 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  2  0
 28 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.336   0.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.336  -1.544   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.001  -2.317   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.336  -1.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.336   0.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.671   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.671   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.008   0.003   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.671   2.317   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.008   0.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.671   2.317   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.343   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.678   0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.015   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.350   0.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.688   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.023   0.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.358   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.695   0.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.343   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.681   0.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.015   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.350   0.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.688   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.023   0.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.360   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.695   0.003   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5   11   12                                                  
CONECT    8    1    9   10                                                  
CONECT    9    8   13                                                       
CONECT   10    8                                                            
CONECT   11    7   21                                                       
CONECT   12    7                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   11   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0035515
HETATM    1  C1  UNL     1      -9.299  -2.222   1.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.154  -1.403   1.788  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.056  -0.144   0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.963   0.771   1.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.943   2.000   0.563  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.694   1.682  -0.876  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.365   0.981  -1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.274   1.878  -0.639  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.893   1.337  -0.801  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.483   1.043  -2.178  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.246   1.260  -3.130  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.170   0.493  -2.426  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.721   0.193  -3.711  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.503  -0.318  -3.932  1.00  0.00           N  
HETATM   15  C13 UNL     1       1.353  -0.562  -2.893  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.968  -0.287  -1.598  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.870  -0.542  -0.452  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.470  -0.274   0.707  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.213  -1.097  -0.645  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.885  -1.242   0.696  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.263  -1.804   0.651  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.214  -0.957  -0.167  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.343   0.436   0.372  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.843   0.547   1.748  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.177   0.051   2.100  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.374   0.636   1.473  1.00  0.00           C  
HETATM   27  C24 UNL     1       9.544   0.577   0.014  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.276   0.231  -1.390  1.00  0.00           C  
HETATM   29  H1  UNL     1     -10.266  -1.977   1.705  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.080  -3.311   1.235  1.00  0.00           H  
HETATM   31  H3  UNL     1      -9.419  -1.961   0.122  1.00  0.00           H  
HETATM   32  H4  UNL     1      -8.332  -1.194   2.862  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.250  -2.030   1.718  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.021   0.383   1.035  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.806  -0.453  -0.068  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.154   1.130   2.480  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.968   0.276   1.375  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.253   2.782   0.906  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.972   2.462   0.611  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.647   2.656  -1.423  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.473   1.090  -1.358  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.371  -0.003  -0.612  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.297   0.793  -2.188  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.430   1.994   0.476  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.361   2.909  -1.029  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.743   0.432  -0.142  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.144   2.071  -0.404  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.400   0.388  -4.541  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.316  -0.967  -3.093  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.233  -2.063  -1.167  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.785  -0.309  -1.219  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.282  -1.940   1.349  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.831  -0.269   1.259  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.211  -2.791   0.149  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.607  -1.950   1.685  1.00  0.00           H  
HETATM   56  H28 UNL     1       7.152  -1.481  -0.369  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.731  -0.860  -1.185  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.862   1.103  -0.342  1.00  0.00           H  
HETATM   59  H31 UNL     1       5.281   0.841   0.365  1.00  0.00           H  
HETATM   60  H32 UNL     1       6.742   1.614   2.122  1.00  0.00           H  
HETATM   61  H33 UNL     1       6.116   0.008   2.435  1.00  0.00           H  
HETATM   62  H34 UNL     1       8.291   0.239   3.216  1.00  0.00           H  
HETATM   63  H35 UNL     1       8.181  -1.085   2.076  1.00  0.00           H  
HETATM   64  H36 UNL     1       9.527   1.718   1.780  1.00  0.00           H  
HETATM   65  H37 UNL     1      10.278   0.138   1.948  1.00  0.00           H  
HETATM   66  H38 UNL     1       9.238  -0.395  -0.400  1.00  0.00           H  
HETATM   67  H39 UNL     1      10.666   0.599  -0.192  1.00  0.00           H  
HETATM   68  H40 UNL     1       9.182   1.461  -0.552  1.00  0.00           H  
HETATM   69  H41 UNL     1      -0.607   0.458  -0.386  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   11   12
CONECT   12   13   13   28
CONECT   13   14   48
CONECT   14   15   15
CONECT   15   16   49
CONECT   16   17   28   28
CONECT   17   18   18   19
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   66   67   68
CONECT   28   69
END

HMDB0035515
     RDKit          3D
3,5-Didecanoylpyridine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -9.2985   -2.2222    1.1932 C   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
1,1'-(3,5-Pyridinediyl)bis-1-decanone, 9ci	HMDB

Chemical Formula

C₂₅H₄₁NO₂

Average Molecular Weight

387.5985

Monoisotopic Molecular Weight

387.313729561

IUPAC Name

1-(5-decanoylpyridin-3-yl)decan-1-one

Traditional Name

1-(5-decanoylpyridin-3-yl)decan-1-one

CAS Registry Number

149682-93-9

SMILES

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

InChI Identifier

InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

InChI Key

TWSXMOSHPGZBJE-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

Cell membrane (HMDB: HMDB0035515)

Cellular substructure

Membrane (HMDB: HMDB0035515)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035515)

Source

Exogenous

Food

Food (HMDB: HMDB0035515)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035515)

Not Available

Nutrient (HMDB: HMDB0035515)

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	0.00051 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	7.8e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.5	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	16.12	ChemAxon
pKa (Strongest Basic)	2.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.03 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	118.37 m³·mol⁻¹	ChemAxon
Polarizability	51.18 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]+	203.135	31661259
DarkChem	[M-H]-	202.409	31661259
DeepCCS	[M+H]+	204.112	30932474
DeepCCS	[M-H]-	201.755	30932474
DeepCCS	[M-2H]-	234.639	30932474
DeepCCS	[M+Na]+	210.206	30932474
AllCCS	[M+H]+	210.1	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	204.5	32859911
AllCCS	[M+Na-2H]-	206.9	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Didecanoylpyridine	CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC	3729.9	Standard polar	33892256
3,5-Didecanoylpyridine	CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC	3059.4	Standard non polar	33892256
3,5-Didecanoylpyridine	CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC	3137.5	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 - 3,5-Didecanoylpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9332000000-8ff1841007cbb38a7a73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Didecanoylpyridine 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 - 3,5-Didecanoylpyridine 10V, Positive-QTOF	splash10-000i-0019000000-f1eb91b441e3d11c8b45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Positive-QTOF	splash10-03di-4495000000-f3c77e7d2f485935aae7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Positive-QTOF	splash10-0536-9352000000-220c104d39ce9d6018a2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Negative-QTOF	splash10-000i-0009000000-9029fcc9c0f6d7dd572b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Negative-QTOF	splash10-000i-0259000000-b540d44be9c0c88b75e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Negative-QTOF	splash10-00di-3971000000-d9a165dd0b757fb5285f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Negative-QTOF	splash10-000i-0009000000-67060c9f845102c1c508	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Negative-QTOF	splash10-000i-0139000000-538879e631a57ea840f6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Negative-QTOF	splash10-00e9-4593000000-0713fb75403529e7d258	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 10V, Positive-QTOF	splash10-000i-0009000000-d60d694c8246c834a1e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 20V, Positive-QTOF	splash10-0udr-1229000000-daddf03a9208d1c1dc12	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Didecanoylpyridine 40V, Positive-QTOF	splash10-0a5d-9320000000-2ac83ba9960cac5d249b	2021-09-25	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

FDB014207

KNApSAcK ID

C00054673

Chemspider ID

30777090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85697557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850391

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 3,5-Didecanoylpyridine (HMDB0035515)

MOL for HMDB0035515 (3,5-Didecanoylpyridine)

3D MOL for HMDB0035515 (3,5-Didecanoylpyridine)

3D SDF for HMDB0035515 (3,5-Didecanoylpyridine)

3D-SDF for HMDB0035515 (3,5-Didecanoylpyridine)

PDB for HMDB0035515 (3,5-Didecanoylpyridine)

3D PDB for HMDB0035515 (3,5-Didecanoylpyridine)

SMILES for HMDB0035515 (3,5-Didecanoylpyridine)

INCHI for HMDB0035515 (3,5-Didecanoylpyridine)

Structure for HMDB0035515 (3,5-Didecanoylpyridine)

3D Structure for HMDB0035515 (3,5-Didecanoylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra