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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:05:42 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034289

Secondary Accession Numbers

HMDB34289

Metabolite Identification

Common Name

Nonadecane

Description

Nonadecane, also known as CH3-[CH2]17-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Nonadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, nonadecane is considered to be a hydrocarbon lipid molecule. Nonadecane is an alkane and bland tasting compound. nonadecane has been detected, but not quantified, in several different foods, such as pomes, watermelons, yellow bell peppers, allspices, and papaya. This could make nonadecane a potential biomarker for the consumption of these foods. Nonadecane has been linked to the inborn metabolic disorders including celiac disease.

Structure

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

HMDB0034289
     RDKit          3D
Nonadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.5116    0.9661    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775    0.4787    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.4964    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.0079    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    0.0074    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8819   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.9245   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.4347   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.4583   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -1.9531   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -1.0873   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.3416   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1684   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.6126    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.6119   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.0456   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8651    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3020    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2061    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0173    0.1670    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3530    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413    1.8039    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499   -0.5408    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    1.1522    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.5223    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407   -0.1328    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.6468    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -1.0245    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3107    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    1.0580    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.8863   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.4184   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.1028   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -1.5645   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7522   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.4434   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.1086   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.4437   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -1.9125   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -2.9846   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.0714    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.5352   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.4239   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.8053   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.1848    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.2157   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.3877    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.2919    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    1.6357   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0283   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1394   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -1.0139   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.9097    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8759    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.3300    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -0.7333    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    2.1356    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    1.5044    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    0.7201    2.8180 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv1652303202019002D          

 19 18  0  0  0  0            999 V2000
   -5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    0.0000 C   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
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034289

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
LQERIDTXQFOHKA-UHFFFAOYSA-N

> <FORMULA>
C19H40

> <MOLECULAR_WEIGHT>
268.5209

> <EXACT_MASS>
268.31300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76249042245783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecane

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
8.910530537666666

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.2212

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034289
     RDKit          3D
Nonadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.5116    0.9661    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775    0.4787    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.4964    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.0079    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    0.0074    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8819   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.9245   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.4347   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.4583   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -1.9531   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -1.0873   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.3416   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1684   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.6126    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.6119   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.0456   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8651    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3020    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2061    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0173    0.1670    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3530    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413    1.8039    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499   -0.5408    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    1.1522    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.5223    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407   -0.1328    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.6468    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -1.0245    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3107    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    1.0580    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.8863   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.4184   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.1028   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -1.5645   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7522   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.4434   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.1086   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.4437   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -1.9125   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -2.9846   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.0714    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.5352   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.4239   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.8053   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.1848    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.2157   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.3877    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.2919    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    1.6357   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0283   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1394   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -1.0139   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.9097    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8759    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.3300    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -0.7333    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    2.1356    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    1.5044    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    0.7201    2.8180 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
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 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0     -10.574   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.433   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.099   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.906   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.765   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.573   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.432   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.239   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.098   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.905   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.764   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.572   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.431   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.238   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.097   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.096   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.763   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.429   5.335   0.000  0.00  0.00           C+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   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0034289
HETATM    1  C1  UNL     1      -8.512   0.966   1.572  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.177   0.479   2.085  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.127   0.496   0.981  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.807   0.008   1.511  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.729   0.007   0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.110  -0.882  -0.685  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.072  -0.925  -1.772  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.739  -1.435  -1.262  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.734  -1.458  -2.394  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.608  -1.953  -1.959  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.203  -1.087  -0.871  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.381   0.342  -1.339  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.973   1.168  -0.222  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.327   0.613   0.193  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.303   0.612  -0.942  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.621   0.046  -0.489  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.192   0.865   0.623  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.544   0.302   1.087  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.018   1.206   2.204  1.00  0.00           C  
HETATM   20  H1  UNL     1      -9.017   0.167   0.965  1.00  0.00           H  
HETATM   21  H2  UNL     1      -9.160   1.353   2.357  1.00  0.00           H  
HETATM   22  H3  UNL     1      -8.341   1.804   0.837  1.00  0.00           H  
HETATM   23  H4  UNL     1      -7.250  -0.541   2.493  1.00  0.00           H  
HETATM   24  H5  UNL     1      -6.846   1.152   2.894  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.015   1.522   0.574  1.00  0.00           H  
HETATM   26  H7  UNL     1      -6.541  -0.133   0.168  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.524   0.647   2.354  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.898  -1.025   1.889  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.793  -0.311   0.963  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.543   1.058   0.125  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.337  -1.886  -0.273  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.024  -0.418  -1.159  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.963   0.103  -2.173  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.380  -1.564  -2.623  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.400  -0.752  -0.457  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.827  -2.443  -0.838  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.139  -2.109  -3.185  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.627  -0.444  -2.813  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.286  -1.912  -2.827  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.552  -2.985  -1.551  1.00  0.00           H  
HETATM   41  H22 UNL     1       0.608  -1.071   0.048  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.188  -1.535  -0.633  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.026   0.424  -2.234  1.00  0.00           H  
HETATM   44  H25 UNL     1       0.373   0.805  -1.552  1.00  0.00           H  
HETATM   45  H26 UNL     1       1.267   1.185   0.634  1.00  0.00           H  
HETATM   46  H27 UNL     1       2.072   2.216  -0.554  1.00  0.00           H  
HETATM   47  H28 UNL     1       3.250  -0.388   0.653  1.00  0.00           H  
HETATM   48  H29 UNL     1       3.673   1.292   1.013  1.00  0.00           H  
HETATM   49  H30 UNL     1       4.421   1.636  -1.361  1.00  0.00           H  
HETATM   50  H31 UNL     1       3.960  -0.028  -1.784  1.00  0.00           H  
HETATM   51  H32 UNL     1       6.317   0.139  -1.359  1.00  0.00           H  
HETATM   52  H33 UNL     1       5.468  -1.014  -0.219  1.00  0.00           H  
HETATM   53  H34 UNL     1       6.385   1.910   0.311  1.00  0.00           H  
HETATM   54  H35 UNL     1       5.558   0.876   1.544  1.00  0.00           H  
HETATM   55  H36 UNL     1       8.263   0.330   0.233  1.00  0.00           H  
HETATM   56  H37 UNL     1       7.453  -0.733   1.444  1.00  0.00           H  
HETATM   57  H38 UNL     1       8.411   2.136   1.718  1.00  0.00           H  
HETATM   58  H39 UNL     1       7.131   1.504   2.785  1.00  0.00           H  
HETATM   59  H40 UNL     1       8.799   0.720   2.818  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   57   58   59
END

HMDB0034289
     RDKit          3D
Nonadecane
 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.5116    0.9661    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775    0.4787    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    0.4964    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.0079    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    0.0074    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.8819   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.9245   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.4347   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.4583   -2.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -1.9531   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -1.0873   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.3416   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    1.1684   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.6126    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.6119   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.0456   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8651    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5440    0.3020    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.2061    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0173    0.1670    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3530    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413    1.8039    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2499   -0.5408    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    1.1522    2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    1.5223    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407   -0.1328    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.6468    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -1.0245    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.3107    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    1.0580    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.8863   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.4184   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    0.1028   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -1.5645   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.7522   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.4434   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -2.1086   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.4437   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -1.9125   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -2.9846   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.0714    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -1.5352   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.4239   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.8053   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.1848    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.2157   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.3877    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.2919    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    1.6357   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0283   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1394   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -1.0139   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.9097    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    0.8759    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.3300    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -0.7333    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    2.1356    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    1.5044    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    0.7201    2.8180 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CH3-[CH2]17-CH3	ChEBI
N-Nonadecane	ChEBI
Nonadekan	ChEBI
Perdeuterated nonadecance	MeSH
N-NONADECANE, 99%	HMDB
Unknown branched fragment OF phospholipid	HMDB
Unknown phospholipid fragment	HMDB

Chemical Formula

C₁₉H₄₀

Average Molecular Weight

268.5209

Monoisotopic Molecular Weight

268.31300128

IUPAC Name

nonadecane

Traditional Name

nonadecane

CAS Registry Number

629-92-5

SMILES

CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

InChI Key

LQERIDTXQFOHKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:32927 )
Hydrocarbons (LMFA11000578 )
an alkane (CPD-7942 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	32 °C	Not Available
Boiling Point	329.00 to 331.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.0e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.388 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.4e-06 g/L	ALOGPS
logP	9.55	ALOGPS
logP	8.91	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	89.22 m³·mol⁻¹	ChemAxon
Polarizability	39.76 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]+	172.487	31661259
DarkChem	[M-H]-	173.723	31661259
DeepCCS	[M+H]+	172.952	30932474
DeepCCS	[M-H]-	168.932	30932474
DeepCCS	[M-2H]-	206.552	30932474
DeepCCS	[M+Na]+	182.215	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonadecane	CCCCCCCCCCCCCCCCCCC	1914.4	Standard polar	33892256
Nonadecane	CCCCCCCCCCCCCCCCCCC	1901.9	Standard non polar	33892256
Nonadecane	CCCCCCCCCCCCCCCCCCC	1903.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized)	splash10-00dr-9200000000-5a80da60b7967272957d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonadecane EI-B (Non-derivatized)	splash10-052f-9000000000-7abd4eb0d6279ef16343	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonadecane CI-B (Non-derivatized)	splash10-014i-0190000000-321448047164212e6f1f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized)	splash10-00dr-9200000000-5a80da60b7967272957d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-7930000000-bcab77cd22cb7a6ce0b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a59	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 10V, Positive-QTOF	splash10-014i-0090000000-542bac8faa6631491c0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 20V, Positive-QTOF	splash10-014i-4590000000-213e04b2e4f54bb880dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 40V, Positive-QTOF	splash10-052f-9320000000-e47cc0261756e6509e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 10V, Negative-QTOF	splash10-014i-0090000000-046b873aaf54e3a90eb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 20V, Negative-QTOF	splash10-014i-0090000000-5df6b379f15a1796fb61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 40V, Negative-QTOF	splash10-0gbc-6970000000-2838505a63b2cd30cd5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 10V, Positive-QTOF	splash10-014i-2090000000-0698d9c81477a516ecff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 20V, Positive-QTOF	splash10-0avi-9030000000-014049f502a5089990f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 40V, Positive-QTOF	splash10-0a4l-9000000000-1411bdeda5b62c38fb07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 10V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 20V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonadecane 40V, Negative-QTOF	splash10-014i-1390000000-b075a52d73ac5fa82b62	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Celiac disease
Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012627

KNApSAcK ID

C00030827

Chemspider ID

11895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonadecane

METLIN ID

Not Available

PubChem Compound

12401

PDB ID

Not Available

ChEBI ID

32927

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1069421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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

Showing metabocard for Nonadecane (HMDB0034289)

MOL for HMDB0034289 (Nonadecane)

3D MOL for HMDB0034289 (Nonadecane)

3D SDF for HMDB0034289 (Nonadecane)

3D-SDF for HMDB0034289 (Nonadecane)

PDB for HMDB0034289 (Nonadecane)

3D PDB for HMDB0034289 (Nonadecane)

SMILES for HMDB0034289 (Nonadecane)

INCHI for HMDB0034289 (Nonadecane)

Structure for HMDB0034289 (Nonadecane)

3D Structure for HMDB0034289 (Nonadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra