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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:06 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061862

Secondary Accession Numbers

HMDB61862

Metabolite Identification

Common Name

2-Nonadecanone

Description

2-Nonadecanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-nonadecanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Nonadecanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061862
     RDKit          3D
2-Nonadecanone
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.2395    1.6192   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    2.4455   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    2.0115    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    0.6091    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    0.4100    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.9970    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.2897    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -1.0334    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.3210    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.0367   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.2730   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.4175    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.6799    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4030   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.7088    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.4825   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.9389   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.9061   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.4403   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    2.2793    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.2162   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    0.8146   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    2.2593   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    3.4996   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    2.4481   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    2.7075    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    2.1706   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.4309    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -0.1518   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    1.0977    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    0.6499   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -1.2109    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -1.6963    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.3730    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.6586    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.7758   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -0.0391    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -2.3750    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6916    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.5879   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0524   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.1395   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -2.3321    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6764    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.5922    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.7380    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -0.0520    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.0576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.6551   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.7803    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -0.1139    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.8078   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281   -1.1084   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.1506   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.0685   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001    2.6843   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    3.2678    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.5933   -0.0961 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
M  END


  Mrv0541 10081412332D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061862

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3

> <INCHI_KEY>
IEDKVDCIEARIIU-UHFFFAOYSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.5044

> <EXACT_MASS>
282.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69635601719562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecan-2-one

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
7.475345630333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.83669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061862
     RDKit          3D
2-Nonadecanone
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.2395    1.6192   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    2.4455   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    2.0115    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    0.6091    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    0.4100    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.9970    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.2897    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -1.0334    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.3210    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.0367   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.2730   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.4175    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.6799    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4030   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.7088    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.4825   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.9389   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.9061   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.4403   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    2.2793    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.2162   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    0.8146   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    2.2593   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    3.4996   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    2.4481   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    2.7075    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    2.1706   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.4309    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -0.1518   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    1.0977    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    0.6499   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -1.2109    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -1.6963    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.3730    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.6586    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.7758   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -0.0391    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -2.3750    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6916    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.5879   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0524   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.1395   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -2.3321    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6764    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.5922    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.7380    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -0.0520    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.0576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.6551   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.7803    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -0.1139    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.8078   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281   -1.1084   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.1506   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.0685   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001    2.6843   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    3.2678    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.5933   -0.0961 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   19                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0061862
HETATM    1  C1  UNL     1      -6.240   1.619  -2.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.998   2.445  -1.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.790   2.011   0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.519   0.609   0.528  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.052   0.410   0.906  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.805  -0.997   1.345  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.383  -1.290   1.745  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.489  -1.033   0.571  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.021  -1.321   0.918  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.225  -1.037  -0.310  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.254  -1.273  -0.134  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.852  -0.418   0.941  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.324  -0.680   1.093  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.116  -0.403  -0.165  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.562  -0.709   0.143  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.482  -0.482  -1.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.447   0.939  -1.482  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.852   1.906  -0.453  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.261   2.440  -0.475  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.064   2.279   0.416  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.286   1.216  -2.731  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.988   0.815  -2.152  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.662   2.259  -3.123  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.261   3.500  -1.324  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.912   2.448  -0.884  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.501   2.707   0.923  1.00  0.00           H  
HETATM   27  H7  UNL     1      -7.866   2.171  -0.069  1.00  0.00           H  
HETATM   28  H8  UNL     1      -7.092   0.431   1.460  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.789  -0.152  -0.202  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.713   1.098   1.680  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.487   0.650  -0.030  1.00  0.00           H  
HETATM   32  H12 UNL     1      -5.496  -1.211   2.190  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.086  -1.696   0.512  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.333  -2.373   1.977  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.140  -0.659   2.623  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.766  -1.776  -0.218  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.597  -0.039   0.114  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.946  -2.375   1.246  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.780  -0.692   1.782  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.628  -1.588  -1.156  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.338   0.052  -0.545  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.802  -1.139  -1.064  1.00  0.00           H  
HETATM   43  H23 UNL     1       1.372  -2.332   0.185  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.746   0.676   0.713  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.390  -0.592   1.935  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.522  -1.738   1.385  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.753  -0.052   1.894  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.832  -1.058  -1.012  1.00  0.00           H  
HETATM   49  H29 UNL     1       4.043   0.655  -0.479  1.00  0.00           H  
HETATM   50  H30 UNL     1       5.684  -1.780   0.452  1.00  0.00           H  
HETATM   51  H31 UNL     1       5.859  -0.114   1.032  1.00  0.00           H  
HETATM   52  H32 UNL     1       7.503  -0.808  -0.809  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.128  -1.108  -1.883  1.00  0.00           H  
HETATM   54  H34 UNL     1       5.420   1.151  -1.881  1.00  0.00           H  
HETATM   55  H35 UNL     1       7.127   1.069  -2.361  1.00  0.00           H  
HETATM   56  H36 UNL     1       8.500   2.684  -1.525  1.00  0.00           H  
HETATM   57  H37 UNL     1       8.403   3.268   0.231  1.00  0.00           H  
HETATM   58  H38 UNL     1       8.891   1.593  -0.096  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20   20
CONECT   19   56   57   58
END

HMDB0061862
     RDKit          3D
2-Nonadecanone
 58 57  0  0  0  0  0  0  0  0999 V2000
   -6.2395    1.6192   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    2.4455   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896    2.0115    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    0.6091    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    0.4100    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.9970    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.2897    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -1.0334    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.3210    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.0367   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -1.2730   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.4175    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.6799    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4030   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.7088    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -0.4825   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.9389   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.9061   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    2.4403   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    2.2793    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    1.2162   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    0.8146   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619    2.2593   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608    3.4996   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    2.4481   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    2.7075    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    2.1706   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.4309    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -0.1518   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    1.0977    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    0.6499   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -1.2109    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -1.6963    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -2.3730    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.6586    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.7758   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -0.0391    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -2.3750    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.6916    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.5879   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.0524   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.1395   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -2.3321    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6764    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.5922    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.7380    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -0.0520    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.0576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.6551   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.7803    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -0.1139    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.8078   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281   -1.1084   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.1506   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.0685   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001    2.6843   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    3.2678    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.5933   -0.0961 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₈O

Average Molecular Weight

282.5044

Monoisotopic Molecular Weight

282.292265838

IUPAC Name

nonadecan-2-one

Traditional Name

2-nonadecanone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3

InChI Key

IEDKVDCIEARIIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000051 )
a ketone (CPD-7896 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.2e-05 g/L	ALOGPS
logP	8.55	ALOGPS
logP	7.48	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.84 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.549	31661259
DarkChem	[M-H]-	175.579	31661259
DeepCCS	[M+H]+	179.37	30932474
DeepCCS	[M-H]-	175.35	30932474
DeepCCS	[M-2H]-	212.529	30932474
DeepCCS	[M+Na]+	188.416	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Nonadecanone	CCCCCCCCCCCCCCCCCC(C)=O	2432.7	Standard polar	33892256
2-Nonadecanone	CCCCCCCCCCCCCCCCCC(C)=O	2080.1	Standard non polar	33892256
2-Nonadecanone	CCCCCCCCCCCCCCCCCC(C)=O	2117.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Nonadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C	2269.0	Semi standard non polar	33892256
2-Nonadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C	2230.8	Standard non polar	33892256
2-Nonadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C	2180.4	Standard polar	33892256
2-Nonadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2227.3	Semi standard non polar	33892256
2-Nonadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2227.4	Standard non polar	33892256
2-Nonadecanone,1TMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	2190.2	Standard polar	33892256
2-Nonadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2496.1	Semi standard non polar	33892256
2-Nonadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2383.7	Standard non polar	33892256
2-Nonadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	2333.7	Standard polar	33892256
2-Nonadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2470.2	Semi standard non polar	33892256
2-Nonadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2375.2	Standard non polar	33892256
2-Nonadecanone,1TBDMS,isomer #2	C=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2357.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonadecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9310000000-e05d9dc71b3d0193e056	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonadecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonadecanone 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 - 2-Nonadecanone 10V, Positive-QTOF	splash10-00lr-0090000000-06529e30a4b3114bfbf7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 20V, Positive-QTOF	splash10-0159-5690000000-90c4f0b6bbd5e80bee9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 40V, Positive-QTOF	splash10-052f-9710000000-ce307dd46e16b1286fbe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 10V, Negative-QTOF	splash10-001i-0090000000-e7b71180c1727f0c5ee1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 20V, Negative-QTOF	splash10-001i-1090000000-a2f0c1afdd470b70ab8a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 40V, Negative-QTOF	splash10-0a4i-9130000000-5dc27028721eac139762	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 10V, Negative-QTOF	splash10-001i-0090000000-972b0444a4eb66287055	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 20V, Negative-QTOF	splash10-001i-1090000000-d5c6416b266621e394f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 40V, Negative-QTOF	splash10-052f-9130000000-491c5adfb1148a1f4dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 10V, Positive-QTOF	splash10-00lr-3090000000-dcdac32bf2ec04767e96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 20V, Positive-QTOF	splash10-0api-9330000000-54e05f9c7588e6c20aca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonadecanone 40V, Positive-QTOF	splash10-0a4l-9000000000-a803175129871d509824	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Badejo AC, Badejo AO, Shin KH, Chai YG: A gene expression study of the activities of aromatic ring-cleavage dioxygenases in Mycobacterium gilvum PYR-GCK to changes in salinity and pH during pyrene degradation. PLoS One. 2013;8(2):e58066. doi: 10.1371/journal.pone.0058066. Epub 2013 Feb 28. [PubMed:23469141 ]
Wikipedia [Link]

Showing metabocard for 2-Nonadecanone (HMDB0061862)

MOL for HMDB0061862 (2-Nonadecanone)

3D MOL for HMDB0061862 (2-Nonadecanone)

3D SDF for HMDB0061862 (2-Nonadecanone)

3D-SDF for HMDB0061862 (2-Nonadecanone)

PDB for HMDB0061862 (2-Nonadecanone)

3D PDB for HMDB0061862 (2-Nonadecanone)

SMILES for HMDB0061862 (2-Nonadecanone)

INCHI for HMDB0061862 (2-Nonadecanone)

Structure for HMDB0061862 (2-Nonadecanone)

3D Structure for HMDB0061862 (2-Nonadecanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra