MiMeDB: Showing metabocard for Heptadecanoic acid (MMDBc0000587)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:50:33 UTC

Update Date

2024-10-15 21:42:39 UTC

Metabolite ID

MMDBc0000587

Metabolite Identification

Common Name

Heptadecanoic acid

Description

Heptadecanoic acid is a fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Heptadecanoic acid constitutes 0.61% of milk fat and 0.83% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185 ).

Structure

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

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 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
 19 53  1  0
M  END


  Mrv1652309272007412D          

 19 18  0  0  0  0            999 V2000
   21.3322    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9035    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4745    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7600    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6168    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4734    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    4.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9013    6.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000587

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.485590462915404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.701151442666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 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
 19 53  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      39.820   9.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.486   9.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.153   9.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.820   9.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.486   9.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.152   9.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.819   9.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.485   9.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.151   9.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.818   9.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.484   9.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.150   9.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.817   9.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.483   9.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.150   9.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.816   9.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.482   9.900   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.149   9.130   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.482  11.440   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0002259
HETATM    1  C1  UNL     1      -6.145   0.036   2.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.382   0.830   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.473   0.070  -0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.418  -0.829  -0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.078  -0.261  -1.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.401   0.244   0.125  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.007   0.787  -0.157  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.072  -0.230  -0.738  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.261   0.504  -0.945  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.297  -0.419  -1.531  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.578   0.341  -1.715  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.149   0.903  -0.459  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.476  -0.129   0.575  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.490  -1.140   0.093  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.790  -0.529  -0.291  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.499   0.219   0.799  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.848  -0.624   1.941  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.617  -1.854   1.991  1.00  0.00           O  
HETATM   19  O2  UNL     1       7.474  -0.024   3.038  1.00  0.00           O  
HETATM   20  H1  UNL     1      -7.069  -0.409   2.551  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.411  -0.792   1.977  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.775   0.758   2.913  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.901   1.809   0.810  1.00  0.00           H  
HETATM   24  H5  UNL     1      -7.508   1.189   1.040  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.737   0.858  -1.181  1.00  0.00           H  
HETATM   26  H7  UNL     1      -7.456  -0.543  -0.402  1.00  0.00           H  
HETATM   27  H8  UNL     1      -5.777  -1.433  -1.741  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.336  -1.646  -0.015  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.427  -0.952  -1.693  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.245   0.592  -1.832  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.935   1.075   0.585  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.273  -0.522   0.927  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.590   1.106   0.819  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.122   1.683  -0.780  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.841  -1.038  -0.013  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.410  -0.710  -1.657  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.601   0.758   0.093  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.067   1.387  -1.565  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.995  -0.799  -2.531  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.487  -1.241  -0.820  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.381   1.189  -2.409  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.305  -0.354  -2.191  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.444   1.624   0.002  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.045   1.504  -0.743  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.808   0.406   1.491  1.00  0.00           H  
HETATM   46  H27 UNL     1       2.551  -0.685   0.827  1.00  0.00           H  
HETATM   47  H28 UNL     1       4.001  -1.672  -0.757  1.00  0.00           H  
HETATM   48  H29 UNL     1       4.632  -1.889   0.873  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.477  -1.384  -0.565  1.00  0.00           H  
HETATM   50  H31 UNL     1       5.733   0.076  -1.222  1.00  0.00           H  
HETATM   51  H32 UNL     1       5.934   1.143   1.107  1.00  0.00           H  
HETATM   52  H33 UNL     1       7.456   0.616   0.380  1.00  0.00           H  
HETATM   53  H34 UNL     1       8.397   0.401   2.959  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   18   19
CONECT   19   53
END

HMDB0002259
     RDKit          3D
Heptadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -6.1451    0.0360    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    0.8296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    0.0701   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.8287   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.2610   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.2443    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.7869   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2303   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.5035   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.4192   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    0.3409   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.9032   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.1288    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.1401    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -0.5286   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987    0.2189    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.6239    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.8545    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -0.0244    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -0.4088    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.7921    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.7576    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    1.8087    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.1893    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7370    0.8582   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4561   -0.5427   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -1.4325   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6459   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.9519   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.5918   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0749    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5223    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.1064    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.6827   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0379   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7097   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.7584    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3866   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.7985   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2413   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    1.1891   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.3538   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6241    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    1.5039   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.4062    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.6851    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.6723   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.8894    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.3839   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.0765   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341    1.1427    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    0.6162    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    0.4008    2.9595 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  2  0
 17 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
 19 53  1  0
M  END

Synonyms

Value	Source
17:0	ChEBI
C17:0	ChEBI
CH3-[CH2]15-COOH	ChEBI
Heptadecoic acid	ChEBI
Heptadecylic acid	ChEBI
Margaric acid	ChEBI
Margarinic acid	ChEBI
Margarinsaeure	ChEBI
N-Heptadecanoic acid	ChEBI
N-Heptadecoic acid	ChEBI
N-Heptadecylic acid	ChEBI
Heptadecoate	Generator
Heptadecylate	Generator
Margarate	Generator
Margarinate	Generator
N-Heptadecanoate	Generator
N-Heptadecoate	Generator
N-Heptadecylate	Generator
Heptadecanoate	Generator
Margaric acid, potassium salt	MeSH
Margaric acid, sodium salt	MeSH
Omega I-123 heptadecanoic acid	MeSH
Margaric acid, 1-(11)C-labeled	MeSH
Margaric acid, nickel (2+) salt	MeSH
Margaroate	HMDB
Margaroic acid	HMDB
Normal-heptadecanoate	HMDB
Normal-heptadecanoic acid	HMDB
FA(17:0)	HMDB
Heptadecanoic acid	MeSH

Molecular Formula

C₁₇H₃₄O₂

Average Mass

270.4507

Monoisotopic Mass

270.255880332

IUPAC Name

heptadecanoic acid

Traditional Name

heptadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

InChI Key

KEMQGTRYUADPNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:32365 )
straight-chain saturated fatty acid (CHEBI:32365 )
Straight chain fatty acids (LMFA01010017 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.66	ALOGPS
logP	6.7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	81.68 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-017i-0900000000-ebd7708ca40db1f69377	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-017i-1900000000-140a09beb5b6859644fd	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017i-0900000000-ebd7708ca40db1f69377	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-017i-1900000000-140a09beb5b6859644fd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-016r-0900000000-a9975b7f916df9242d31	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9620000000-2e104e4843f27f81734a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9350000000-8e55b03dd2c18c1e3ca7	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0a4i-0019000000-83d961b9674b7b1b2a65	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0a4i-0019000000-83d961b9674b7b1b2a65	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-014i-0090000000-1e57778151b8b2a05362	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014i-0090000000-233b71c471008bbed61b	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-014i-0090000000-94bee87e459e47f84a4d	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-014i-0090000000-1e57778151b8b2a05362	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0090000000-433ed2666c0e94078147	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0uxr-0090000000-de66caaa914ba0366a3d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0090000000-233b71c471008bbed61b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0090000000-94bee87e459e47f84a4d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0090000000-433ed2666c0e94078147	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-0006-0190000000-0d9a873b65555a15a62e	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0390000000-c2f846ea7246884b09ed	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-0090000000-7aadc5ba2a6acb7162cf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-1e14b3fcd14dfdf48cbd	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-3452bef1d9fd1091e354	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fi0-4590000000-727243a3559dd7ed991f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9710000000-f50bf2fb7778841f9f16	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-98c6dcf5eaea4132deb7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gdi-1090000000-e7ed55db02f1210fe7e1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9230000000-24fa7a34c1095502e707	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9210000000-099bddb00b5e5f57a591	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Adipose Tissue
Blood
Feces
Placenta
Prostate
Saliva
Skeletal Muscle
Urine

Tissue Locations

Adipose Tissue
Placenta
Prostate
Skeletal Muscle

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191738	Galactoside-binding soluble lectin 13	Enzyme	Q9UHV8	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192155	Cocaine esterase	Enzyme	O00748	Homo sapiens
MMDBp0192174	Cholinesterase	Enzyme	P06276	Homo sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192198	Acylphosphatase-2	Enzyme	P14621	Homo sapiens
MMDBp0192199	Acylphosphatase-1	Enzyme	P07311	Homo sapiens
MMDBp0192200	Aminoacylase-1	Unknown	Q03154	Homo sapiens
MMDBp0192201	Aspartoacylase	Enzyme	P45381	Homo sapiens
MMDBp0192204	Aspartoacylase-2	Enzyme	Q96HD9	Homo sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	Homo sapiens
MMDBp0192975	Homeodomain-interacting protein kinase 1	Enzyme	Q86Z02	Homo sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo sapiens
MMDBp0193706	Long-chain fatty acid transport protein 6	Enzyme	Q9Y2P4	Homo sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo sapiens
MMDBp0194096	60 kDa lysophospholipase	Enzyme	Q86U10	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo sapiens
MMDBp0194716	Calcium-independent phospholipase A2-gamma	Unknown	Q9NP80	Homo sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0195879	Putative neutral ceramidase C	Enzyme	P0C7U2	Homo sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo sapiens
MMDBp0195881	Neutral ceramidase	Enzyme	Q9NR71	Homo sapiens
MMDBp0196170	Carboxylesterase 5A	Enzyme	Q6NT32	Homo sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196526	Carnitine palmitoyltransferase 1B isoform a variant	Enzyme	Q53FV7	Homo sapiens
MMDBp0196527	Carboxylesterase 3	Enzyme	Q6UWW8	Homo sapiens
MMDBp0191673	CREB3L2-PPARgamma	Enzyme	Q86WD1	Escherichia coli
MMDBp0196546	ADFP protein	Unknown	Q6FHZ7	Homo sapiens
MMDBp0196547	Peroxisome proliferator activated-receptor gamma	Unknown	Q9UEF6	Homo sapiens
MMDBp0196548	Peroxisome proliferative activated receptor gamma isoform 2 variant	Unknown	Q53EW1	Homo sapiens
MMDBp0196549	CPT1B protein	Unknown	A2RRE8	Homo sapiens
MMDBp0196550	Peroxisome proliferator-activated receptor	Unknown	Q6L9M1	Homo sapiens
MMDBp0196551	CPT1B protein	Unknown	A5PLL0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001103	Heptadecanoic acid	Heptadecanoyl Coenzyme A	Not Available	VMH	15292367
MMDBr0009192	Heptadecanoyl Coenzyme A	Heptadecanoic acid	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009970	Heptadecanoic acid	Heptadecanoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0010206	Cholest-5-En-3B-Yl (Heptadecanoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010244	Cholest-5-En-3B-Yl (Heptadecanoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human ; Human feces; Human saliva; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Sebastes alutus	FooDB	DTU
Animal	Kidney	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pleuronectidae	FooDB	DTU
Animal		Sander lucioperca	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal		Astacidea	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal		Gadiformes	FooDB	DTU
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gadus	FooDB	DTU
Animal	Fat	Sus scrofa domestica	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal		Microstomus kitt	FooDB	DTU
Animal	Egg	Anas platyrhynchos	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal	Leg meat	Domestic pig	FooDB	DTU
Animal		Mountain hare	FooDB	DTU
Animal	Meat	Rock ptarmigan	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Hippoglossus hippoglossus	FooDB	DTU
Animal		Squalus acanthias	FooDB	DTU
Animal	Heart	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Kidney	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal	Leg	Ranidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Octopus vulgaris	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Oil	Melanogrammus aeglefinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fillet	Sebastes viviparus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal	Hand with rind	Domestic pig	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Oil	Gadus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Abramis brama	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Anser sp.	FooDB	DTU
Animal		Microstomus kitt	FooDB	DTU
Animal		Pleuronectiformes	FooDB	DTU
Animal	Meat	Chicken	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anarhichas lupus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Heart	Cattle	FooDB	DTU
Animal	Tongue	Domestic pig	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Liver	Cattle	FooDB	DTU
Animal		Scombridae	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal		Melanogrammus aeglefinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Tongue	Domestic pig	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal	Fllet	Gadus	FooDB	DTU
Animal	Meat		FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal		Salmonidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Anser sp.	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Heart	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Nephropidae	FooDB	DTU
Animal	Liver	Chicken	FooDB	DTU
Animal	Fillet	Molva molva	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Liver		FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Pollachius	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Trisopterus esmarkii	FooDB	DTU
Animal	Fillet	Gadus	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal		Esox lucius	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Belone belone	FooDB	DTU
Animal		Salmonidae	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Gastropoda	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Merlangius merlangus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Limanda limanda	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	M.J. Abarghuei, Y. Rouzbehan, A.Z.M Salem, M.J. Zamiri. Nitrogen balance, blood metabolites and milk fatty acid composition of dairy cows fed pomegranate-peel extract. Livestock Science (2014) 164:72-80 doi: 10.1016/j.livsci.2014.03.021
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Pigeon	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	M.J. Abarghuei, Y. Rouzbehan, A.Z.M Salem, M.J. Zamiri. Nitrogen balance, blood metabolites and milk fatty acid composition of dairy cows fed pomegranate-peel extract. Livestock Science (2014) 164:72-80 doi: 10.1016/j.livsci.2014.03.021
Animal		Nephropidae	FooDB	DTU
Animal	Liver		FooDB	DTU
Animal	Milk	Bos taurus	FooDB	M.J. Abarghuei, Y. Rouzbehan, A.Z.M Salem, M.J. Zamiri. Nitrogen balance, blood metabolites and milk fatty acid composition of dairy cows fed pomegranate-peel extract. Livestock Science (2014) 164:72-80 doi: 10.1016/j.livsci.2014.03.021
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Milk	Bos taurus	FooDB	M.J. Abarghuei, Y. Rouzbehan, A.Z.M Salem, M.J. Zamiri. Nitrogen balance, blood metabolites and milk fatty acid composition of dairy cows fed pomegranate-peel extract. Livestock Science (2014) 164:72-80 doi: 10.1016/j.livsci.2014.03.021
Animal	Meat	Cattle	FooDB	DTU
Animal	Heart	Cattle	FooDB	DTU
Animal	Shoulder	Domestic pig	FooDB	DTU
Animal		Scophthalmus maximus	FooDB	DTU
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Anguilliformes	FooDB	DTU
Animal	Fillet	Pollachius	FooDB	DTU
Animal	Liver	Cattle	FooDB	DTU
Animal	Hand	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Milk	Capra aegagrus hircus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal		Eucheuma	FooDB	DTU
Animal	Liver	Gadus	FooDB	DTU
Animal		Reinhardtius hippoglossoides	FooDB	DTU
Animal		Chicken	FooDB	DTU
Animal	Meat and skin		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Milk	Homo sapiens	FooDB	DTU
Animal		Salvelinus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Brachyura	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Acipenseridae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Oncorhynchus mykiss	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Fillet	Micromesistius poutassou	FooDB	DTU
Animal		Thunnus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fillet	Siluriformes	FooDB	DTU
Animal	Meat	Pigeon	FooDB	DTU
Animal		Perciformes	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Nephrops norvegicus	FooDB	DTU
Animal	Neck	Domestic pig	FooDB	DTU
Animal	Thymus	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat and skin	Turkey	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Fillet	Pollachius	FooDB	DTU
Animal		Saccharina japonica	FooDB	DTU
Animal	Liver	Domestic pig	FooDB	DTU
Animal	Hind leg without rind	Domestic pig	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Kidney	Cattle	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal		Caridea	FooDB	DTU
Animal	Meat and skin	Chicken	FooDB	DTU
Animal	Meat and skin		FooDB	DTU
Animal	Meat		FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Cyclopteridae	FooDB	DTU
Animal	Roe	Gadus	FooDB	DTU
Animal		Salvelinus namaycush	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Brachyura	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal		Acipenseridae	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Sheep	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Egg	Gallus gallus	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal		Lota lota	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Animal	Thymus	Sheep	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal		Coregonus	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Rib	Domestic pig	FooDB	DTU
Animal	Meat	Turkey	FooDB	DTU
Animal	Meat	Chicken	FooDB	DTU
Animal	Meat	Domestic pig	FooDB	DTU
Animal	Fat	Sus scrofa	FooDB	DTU
Animal		Mytilidae	FooDB	DTU
Animal		Clupeinae	FooDB	DTU
Animal	Leg with knuckle	Domestic pig	FooDB	DTU
Animal	Fat	Cattle	FooDB	DTU
Animal	Meat and skin	Domestic pig	FooDB	DTU
Animal	Tongue	Cattle	FooDB	DTU
Animal	Meat	Cattle	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Coffee	Coffea arabica	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea arabica	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Coffee	Coffea canephora	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food		Coffea canephora	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food			FooDB	DTU
Food	Cocoa products	Theobroma cacao	FooDB	DTU
Plant		Prunus dulcis	FooDB	DTU
Plant	Fruit	Psidium guajava	FooDB	DTU
Plant		Apium graveolens	FooDB	DTU
Plant	Fruit	Ribes uva-crispa	FooDB	DTU
Plant	Oil	Elaeis	FooDB	DTU
Plant		Lens culinaris	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	DTU
Plant		Allium	FooDB	DTU
Plant		Armoracia rusticana	FooDB	DTU
Plant	Seed	Phoenix dactylifera	FooDB	DUKE
Plant	Seed	Vigna angularis	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Seed	Medicago sativa	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant		Allium sativum	FooDB	DTU
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus persica	FooDB	DTU
Plant	Seed	Foeniculum vulgare	FooDB	DTU
Plant	Nut	Pinus	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant	Fruit	Vaccinium vitis-idaea	FooDB	DTU
Plant	Flower	Sambucus nigra	FooDB	DUKE
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Fruit	Sambucus	FooDB	DTU
Plant		Cantharellus cibarius	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Nut	Corylus	FooDB	DTU
Plant		Scorzonera hispanica	FooDB	DTU
Plant		Ipomoea batatas	FooDB	DTU
Plant	Oil	Helianthus annuus	FooDB	DTU
Plant		Spinacia oleracea	FooDB	DTU
Plant	Seed	Phaseolus vulgaris	FooDB	DTU
Plant	Seed oil	Vitis	FooDB	DTU
Plant		Manihot esculenta	FooDB	DTU
Plant	Seed	Glycine max	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Ficus carica	FooDB	DTU
Plant	Fruit	Actinidia chinensis	FooDB	DTU
Plant		Musa x paradisiaca	FooDB	DTU
Plant		Allium	FooDB	DTU
Plant		Lens culinaris	FooDB	DTU
Plant	Fruit	Passiflora edulis	FooDB	DTU
Plant	Leaves	Apium graveolens var. secalinum	FooDB	DTU
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Fruit	Citrus x paradisi	FooDB	DTU
Plant		Pisum sativum	FooDB	DTU
Plant		Sinapis alba	FooDB	24285751
Plant	Nut	Arachis hypogaea	FooDB	DTU
Plant		Cichorium intybus	FooDB	DTU
Plant	Seed	Medicago sativa	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant		Abelmoschus esculentus	FooDB	DTU
Plant	Fruit	Prunus persica	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant	Juice	Citrus limon	FooDB	DTU
Plant	Root	Zingiber officinale	FooDB	DTU
Plant	Fruit	Mangifera indica	FooDB	DTU
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	DTU
Plant	Fruit	Phoenix dactylifera	FooDB	DTU
Plant		Cynara scolymus	FooDB	DTU
Plant		Carica papaya	FooDB	DTU
Plant	Fruit	Malus	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant		Rorippa nasturtium-aquaticum	FooDB	DTU
Plant	Oil	Juglans	FooDB	DTU
Plant		Petroselinum crispum	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant		Pastinaca sativa	FooDB	DTU
Plant	Fruit	Vitis	FooDB	DTU
Plant	Seed	Helianthus annuus	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant		Lepidium sativum	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Root	Beta vulgaris var. rubra	FooDB	DTU
Plant	Sprout	Glycine max	FooDB	DTU
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant		Anethum graveolens	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant		Agaricus bisporus	FooDB	DTU
Plant	Oil	Sesamum orientale	FooDB	DTU
Plant		Brassica oleracea var. gongylodes	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant		Allium	FooDB	DTU
Plant	Fruit	Citrus aurantiifolia	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Flour	Solanum tuberosum	FooDB	DTU
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant	Root	Foeniculum vulgare	FooDB	DTU
Plant		Helianthus tuberosus	FooDB	DTU
Plant	Root	Armoracia rusticana	FooDB	DTU
Plant	Pollen or spore	Taraxacum officinale	FooDB	DUKE
Plant		Phaseolus vulgaris	FooDB	DTU
Plant	Peel	Citrus limon	FooDB	DTU
Plant	Leaves		FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant	Fruit	Litchi chinensis	FooDB	DTU
Plant	Oil	Linum usitatissimum	FooDB	DTU
Plant	Powder	Rosa	FooDB	DTU
Plant	Fruit	Solanum melongena	FooDB	DTU
Plant	Fruit	Ficus carica	FooDB	DTU
Plant	Seed oil	Juglans nigra	FooDB	DUKE
Plant	Fruit	Physalis	FooDB	DTU
Plant		Brassica oleracea var. sabauda	FooDB	DTU
Plant	Seed	Coriandrum sativum	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant		Brassica napus	FooDB	DTU
Plant	Oil	Gossypium	FooDB	DTU
Plant	Fruit	Punica granatum	FooDB	DTU
Plant	Nut	Pistacia vera	FooDB	DTU
Plant	Fruit	Persea americana	FooDB	DTU
Plant	Juice	Prunus	FooDB	DTU
Plant	Fruit	Diospyros	FooDB	DTU
Plant	Fruit	Fragaria x ananassa	FooDB	DTU
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Allium ampeloprasum	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant	Fruit	Sechium edule	FooDB	DTU
Plant	Nut	Carya illinoinensis	FooDB	DTU
Plant		Brassica rapa var. rapa	FooDB	DTU
Plant	Fruit	Ananas comosus	FooDB	DTU
Plant	Fruit	Rubus x loganobaccus	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant	Root	Daucus carota ssp. sativus	FooDB	DTU
Plant		Ipomoea batatas	FooDB	DTU
Plant	Bean sprout	Vigna radiata	FooDB	DTU
Plant	Shoot	Apium graveolens var. rapaceum	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant		Brassica rapa var. chinensis	FooDB	DTU
Plant	Seed	Linum usitatissimum	FooDB	DTU
Plant	Fruit	Rosa	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	All-Creatures
Plant		Lens culinaris	FooDB	DTU
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant	Nut	Bertholletia excelsa	FooDB	DTU
Plant	Juice	Vitis	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Citrus limon	FooDB	DTU
Plant	Leaves	Taraxacum officinale	FooDB	DTU
Plant	Fruit	Capsicum annuum var. annuum	FooDB	DUKE
Plant		Cichorium intybus	FooDB	DTU
Plant	Fruit	Cucumis melo	FooDB	DTU
Plant	Fruit	Prunus	FooDB	DTU
Plant		Brassica oleracea var. italica	FooDB	DTU
Plant		Anethum graveolens	FooDB	DTU
Plant	Oil	Arachis hypogaea	FooDB	DTU
Plant	Fruit	Citrus reticulata	FooDB	DTU
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant		Brassica rapa	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	DTU
Plant	Oil	Carthamus tinctorius	FooDB	DTU
Plant	Oil	Cocos nucifera	FooDB	DTU
Plant	Fruit	Prunus armeniaca	FooDB	DTU
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant		Juglans nigra	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant	Seed	Papaver	FooDB	DTU
Plant	Seed	Vigna radiata	FooDB	DTU
Plant	Fruit	Prunus domestica	FooDB	DTU
Plant	Fruit	Prunus persica var. nucipersica	FooDB	DTU
Plant	Fruit	Solanum lycopersicum	FooDB	DTU
Plant	Leaves	Camellia sinensis	FooDB	DTU
Plant	Flour	Glycine max	FooDB	DTU
Plant		Annona cherimola	FooDB	DTU
Plant	Seed	Myristica fragrans	FooDB	DUKE
Plant	Rhizome	Zingiber officinale	FooDB	DUKE
Plant		Lens culinaris	FooDB	DTU
Plant		Cichorium endivia	FooDB	DTU
Plant	Seed	Sesamum orientale	FooDB	DTU
Plant	Fruit	Citrullus lanatus	FooDB	DTU
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Fruit	Vitis	FooDB	DTU
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Fruit	Capsicum annuum	FooDB	DTU
Plant	Oil	Elaeis	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant	Oil	Brassica napus var. napus	FooDB	DTU
Plant	Shoot	Phyllostachys edulis	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant		Allium schoenoprasum	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant		Brassica napus var. pabularia	FooDB	DTU
Plant		Eriobotrya japonica	FooDB	DTU
Plant	Fruit	Malus pumila	FooDB	DTU
Plant		Rheum rhabarbarum	FooDB	DTU
Plant	Fruit	Averrhoa carambola	FooDB	DTU
Plant	Leaves	Coriandrum sativum	FooDB	DTU
Plant	Powder	Allium sativum	FooDB	DTU
Plant	Fruit	Cocos nucifera	FooDB	DTU
Plant	Fruit	Vaccinium	FooDB	DTU
Plant	Bean sprout	Phaseolus vulgaris	FooDB	DTU
Plant	Seed	Cicer arietinum	FooDB	DTU
Plant		Solanum tuberosum	FooDB	DTU
Plant	Juice	Ribes nigrum	FooDB	DTU
Plant		Rumex acetosa	FooDB	DTU
Plant		Beta vulgaris ssp. cicla	FooDB	DTU
Plant		Piper nigrum	FooDB	DTU
Plant	Oil	Glycine max	FooDB	DTU
Plant		Spinacia oleracea	FooDB	DTU
Plant	Fruit	Vaccinium myrtillus	FooDB	DTU
Plant	Stem	Cucumis melo	FooDB	DUKE
Plant		Citrus japonica	FooDB	DTU
Plant	Nut	Castanea	FooDB	DTU
Plant		Cichorium endivia	FooDB	DTU
Plant	Fruit	Citrus sinensis	FooDB	DTU
Plant	Fruit	Opuntia	FooDB	DTU
Plant	Shoot	Asparagus officinalis	FooDB	DTU
Plant		Cinnamomum	FooDB	DTU
Plant	Plant	Arachis hypogaea	FooDB	DUKE
Plant	Juice	Fragaria x ananassa	FooDB	DTU
Plant	Seed	Pisum sativum	FooDB	DTU
Plant	Bean	Phaseolus vulgaris	FooDB	DTU
Plant	Root	Petroselinum crispum	FooDB	DTU
Plant	Oil	Olea europaea	FooDB	DTU
Plant		Brassica oleracea	FooDB	DTU
Plant	Fruit	Cucurbita	FooDB	DTU
Plant		Anthriscus cerefolium	FooDB	DTU
Plant	Fruit	Ribes rubrum	FooDB	DTU
Plant		Myristica fragrans	FooDB	DTU
Plant		Brassica oleracea var. botrytis	FooDB	DTU
Plant	Oil	Cirsium	FooDB	DTU
Plant	Juice	Sambucus	FooDB	DTU
Plant	Tuber	Dioscorea	FooDB	DTU
Plant		Brassica oleracea var. gemmifera	FooDB	DTU
Plant	Fruit	Cucumis sativus	FooDB	DTU
Plant	Leaves	Solanum tuberosum	FooDB	DUKE
Plant	Seed	Coffea arabica	FooDB	DUKE
Plant	Fruit	Capsicum annuum	FooDB	DUKE
Plant		Lactuca sativa	FooDB	DTU
Plant	Fruit	Cydonia oblonga	FooDB	DTU
Plant	Fruit	Vaccinium	FooDB	DTU
Plant	Fruit	Ribes nigrum	FooDB	DTU
Plant	Fruit	Pyrus communis	FooDB	DTU
Plant		Glycine max	FooDB	DTU
Plant	Fruit	Tamarindus indica	FooDB	DTU
Plant		Pleurotus ostreatus	FooDB	DTU

Source Type	Activity	Data Source	Reference
General Exposome	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	1.2	0.003	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	1.89	0.92	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	370	100	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Blood	Detected and Quantified	470	60	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Blood	Detected and Quantified	490	120	uM	Adult (>18 years old)	Female	Normal	HMDB	17868488
Human Adipose tissue	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24789758
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0002259

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004676

KNApSAcK ID

C00007426

Chemspider ID

10033

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

32365

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Van Roosmalen PB, Drummond I: Simultaneous determination by gas chromatography of the major metabolites in urine of toluene, xylenes and styrene. Br J Ind Med. 1978 Feb;35(1):56-60. doi: 10.1136/oem.35.1.56. [PubMed:629890 ]
Hvid-Jacobsen K, Nielsen SL, Jensen VJ, Thomsen HS: Demonstration of the thoracic duct by 123I heptadecanoic acid. Report of a case. Acta Radiol. 1987 Nov-Dec;28(6):783-4. doi: 10.1177/028418518702800626. [PubMed:2962620 ]
Mertens J, Vanryckeghem W, Bossuyt A: Fast, low-temperature preparation of carrier-free 17-123I-heptadecanoic acid applied for liver and heart scintigraphy. Eur J Nucl Med. 1986;11(9):361-2. doi: 10.1007/BF00253302. [PubMed:3956529 ]
Wolk A, Vessby B, Ljung H, Barrefors P: Evaluation of a biological marker of dairy fat intake. Am J Clin Nutr. 1998 Aug;68(2):291-5. doi: 10.1093/ajcn/68.2.291. [PubMed:9701185 ]
Takala TO, Nuutila P, Pulkki K, Oikonen V, Gronroos T, Savunen T, Vahasilta T, Luotolahti M, Kallajoki M, Bergman J, Forsback S, Knuuti J: 14(R,S)-[18F]Fluoro-6-thia-heptadecanoic acid as a tracer of free fatty acid uptake and oxidation in myocardium and skeletal muscle. Eur J Nucl Med Mol Imaging. 2002 Dec;29(12):1617-22. doi: 10.1007/s00259-002-0979-y. Epub 2002 Oct 3. [PubMed:12458396 ]
Steer P, Basu S, Lithell H, Vessby B, Berne C, Lind L: Acute elevations of medium- and long-chain fatty acid have different impacts on endothelium-dependent vasodilation in humans. Lipids. 2003 Jan;38(1):15-9. doi: 10.1007/s11745-003-1025-9. [PubMed:12669814 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Heptadecanoic acid (MMDBc0000587)

MOL for #<Metabolite:0x00007fdb706e0890>

3D MOL for #<Metabolite:0x00007fdb706e0890>

3D SDF for #<Metabolite:0x00007fdb706e0890>

3D-SDF for #<Metabolite:0x00007fdb706e0890>

PDB for #<Metabolite:0x00007fdb706e0890>

3D PDB for #<Metabolite:0x00007fdb706e0890>

SMILES for #<Metabolite:0x00007fdb706e0890>

INCHI for #<Metabolite:0x00007fdb706e0890>

Structure for #<Metabolite:0x00007fdb706e0890>

3D Structure for #<Metabolite:0x00007fdb706e0890>