NP-MRD: Showing NP-Card for Heptadecanoic acid (NP0000741)

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Record Information

Version

2.0

Created at

2006-05-22 14:17:44 UTC

Updated at

2025-02-11 15:47:15 UTC

NP-MRD ID

NP0000741

Natural Product DOI

https://doi.org/10.57994/0763

Secondary Accession Numbers

None

Natural Product 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

  Mrv1652306242117433D          

 53 52  0  0  0  0            999 V2000
    6.2280   -0.9721    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.7880    1.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5542   -0.9638   -0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4196   -0.8070   -1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8177    0.5717   -1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6734    0.7491   -2.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1126    2.1344   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5970    2.3601   -0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5325    1.3594   -0.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6088    1.4692   -1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6972    0.4686   -0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2455    0.6839    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3603   -0.2986    0.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4835   -0.1234   -0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5903   -1.0950    0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0716   -0.8202    1.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1869   -1.7315    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6543   -2.6099    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026   -1.5509    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -2.0625    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.4920    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -0.5626    3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.5139    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.2678    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -1.9514   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -0.2154   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.9295   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.5754   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.7138   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    1.3690   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.0018   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.6523   -3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    2.2868   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    2.9013   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    3.3759   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.4259    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.5727    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.3489   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    2.5115   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.3850   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.5816   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.6351   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.5528    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.6902    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.0223    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.3405    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.1908   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    0.8994    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.1216    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -1.0153   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -1.1100    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212    0.2413    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4499   -0.9019    3.4651 H   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  2  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  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

  Mrv1652306242117433D          

 53 52  0  0  0  0            999 V2000
    6.2280   -0.9721    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.7880    1.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5542   -0.9638   -0.3341 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4196   -0.8070   -1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8177    0.5717   -1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6734    0.7491   -2.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1126    2.1344   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5970    2.3601   -0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5325    1.3594   -0.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6088    1.4692   -1.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6972    0.4686   -0.9102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2455    0.6839    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3603   -0.2986    0.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4835   -0.1234   -0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5903   -1.0950    0.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0716   -0.8202    1.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1869   -1.7315    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6543   -2.6099    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026   -1.5509    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -2.0625    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.4920    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -0.5626    3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.5139    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.2678    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -1.9514   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -0.2154   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.9295   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.5754   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.7138   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    1.3690   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.0018   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.6523   -3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    2.2868   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    2.9013   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    3.3759   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.4259    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.5727    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.3489   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    2.5115   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.3850   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.5816   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.6351   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.5528    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.6902    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.0223    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.3405    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.1908   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    0.8994    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.1216    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -1.0153   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -1.1100    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3212    0.2413    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4499   -0.9019    3.4651 H   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  2  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <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                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.228  -0.972   2.068  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061  -0.788   1.077  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.554  -0.964  -0.334  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.420  -0.807  -1.297  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.818   0.572  -1.163  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.673   0.749  -2.155  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.113   2.134  -2.008  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.597   2.360  -0.622  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.533   1.359  -0.276  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.609   1.469  -1.215  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.697   0.469  -0.910  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.245   0.684   0.471  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.360  -0.299   0.822  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.484  -0.123  -0.138  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.590  -1.095   0.195  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.072  -0.820   1.586  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.187  -1.732   1.981  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.654  -2.610   1.240  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.703  -1.551   3.263  0.00  0.00           O+0
HETATM   20  H   UNK     0       6.430  -2.063   2.201  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.138  -0.492   1.651  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.959  -0.563   3.053  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.266  -1.514   1.272  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.716   0.268   1.186  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.045  -1.951  -0.475  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.353  -0.215  -0.567  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.763  -0.930  -2.366  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.634  -1.575  -1.154  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.353   0.714  -0.168  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.551   1.369  -1.369  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.877   0.002  -1.976  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.072   0.652  -3.207  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.349   2.287  -2.807  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.945   2.901  -2.198  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.086   3.376  -0.547  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.416   2.426   0.129  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.177   1.573   0.788  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.987   0.349  -0.223  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.028   2.511  -1.108  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.312   1.385  -2.289  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.296  -0.582  -1.027  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.476   0.635  -1.714  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.411   0.553   1.198  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.676   1.690   0.608  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.667   0.022   1.863  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.009  -1.341   0.825  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.186  -0.191  -1.202  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.920   0.899   0.067  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.128  -2.122   0.108  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.402  -1.015  -0.562  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.230  -1.110   2.286  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.321   0.241   1.676  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.450  -0.902   3.465  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9    8   10   37   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   45   46                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   49   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   53                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    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

View in JSmol

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
Margaroate	HMDB
Margaroic acid	HMDB
Normal-heptadecanoate	HMDB
Normal-heptadecanoic acid	HMDB
Margaric acid, 1-(11)C-labeled	HMDB
Margaric acid, nickel (2+) salt	HMDB
Omega I-123 heptadecanoic acid	HMDB
Margaric acid, potassium salt	HMDB
Margaric acid, sodium salt	HMDB
FA(17:0)	HMDB
Heptadecanoic acid	MeSH

Chemical Formula

C₁₇H₃₄O₂

Average Mass

270.4507 Da

Monoisotopic Mass

270.25588 Da

IUPAC Name

heptadecanoic acid

Traditional Name

heptadecanoic acid

CAS Registry Number

506-12-7

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-07-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CDCl₃, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Agelas conifera	LOTUS Database	35616633
Allium cepa L.	FooDB	DTU Food
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Althaea officinalis	LOTUS Database	35616633
Amphimedon compressa	LOTUS Database	35616633
Anacardium occidentale	FooDB	DTU Food
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona squamosa	LOTUS Database	35616633
Anthriscus cerefolium	FooDB	DTU Food
Antirrhinum majus	LOTUS Database	35616633
Apium graveolens	FooDB	DTU Food
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Aplysina fistularis	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Armoracia rusticana	FooDB	DTU Food
Arnica montana	LOTUS Database	35616633
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Bellis perennis	LOTUS Database	35616633
Belone belone	FooDB	DTU Food
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bos taurus	FooDB	DTU Food
Brachyura	FooDB	DTU Food
Brassica hirta	KNApSAcK Database	22123792
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. rapa	FooDB	DTU Food
Callyspongia fallax	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	DTU Food
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carya illinoinensis	FooDB	DTU Food
Cassia nigricans	Plant	KNApSAcK
Castanea	FooDB	DTU Food
Cecropia pachystachya	LOTUS Database	35616633
Cervicornia cuspidifera	LOTUS Database	35616633
Chlamydomonas reinhardtii	LOTUS Database	35616633
Cicer arietinum	FooDB	DTU Food
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cinnamomum kotoense	LOTUS Database	35616633
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coffea canephora	FooDB	DTU Food
Columbidae	FooDB	DTU Food
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cyathea lepifera	LOTUS Database	35616633
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cynara scolymus	FooDB	DTU Food
Daphnia magna	LOTUS Database	35616633
Daucus carota ssp. sativus	FooDB	DTU Food
Dicliptera chinensis	LOTUS Database	35616633
Dioscorea	FooDB	DTU Food
Diospyros	FooDB	DTU Food
Elaeagnus angustifolia	LOTUS Database	35616633
Elaeis	FooDB	DTU Food
Eleutherococcus senticosus	LOTUS Database	35616633
Engraulidae	FooDB	DTU Food
Eriobotrya japonica	FooDB	DTU Food
Erucaria microcarpa	LOTUS Database	35616633
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Fumaria vaillantii	LOTUS Database	35616633
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Ganoderma australe	LOTUS Database	35616633
Gastropoda	FooDB	DTU Food
Glycine max	FooDB	DTU Food
Gossypium	FooDB	DTU Food
Gossypium hirsutum	LOTUS Database	35616633
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hippoglossus hippoglossus	FooDB	DTU Food
Hippophae rhamnoides	LOTUS Database	35616633
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	DTU Food
Hoya bella	LOTUS Database	35616633
Ipomoea batatas	FooDB	DTU Food
Juglans	FooDB	DTU Food
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca saligna L.	LOTUS Database	35616633
Lactuca sativa	FooDB	DTU Food
Lagopus muta	FooDB	DTU Food
Lens culinaris	FooDB	DTU Food
Lepidium sativum	FooDB	DTU Food
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Lumbricus terrestris	LOTUS Database	35616633
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Malva sylvestris	LOTUS Database	35616633
Malvaviscus arboreus	LOTUS Database	35616633
Mangifera indica	FooDB	DTU Food
Manihot esculenta	FooDB	DTU Food
Medicago sativa	FooDB	DTU Food
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Mentha spicata	LOTUS Database	35616633
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Musa x paradisiaca	FooDB	DTU Food
Myristica fragrans	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrmekioderma rea	LOTUS Database	35616633
Mytilidae	FooDB	DTU Food
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Octopus vulgaris	FooDB	DTU Food
Oecophylla smaragdina	LOTUS Database	35616633
Olea europaea	FooDB	DTU Food
Oncorhynchus mykiss	FooDB	DTU Food
Opuntia	FooDB	DTU Food
Oryza sativa	FooDB	DTU Food
Osmerus mordax	LOTUS Database	35616633
Ovis aries	FooDB	DTU Food
Panax ginseng	KNApSAcK Database	22123792
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	DTU Food
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Petroselinum crispum	FooDB	DTU Food
Phaseolus vulgaris	FooDB	DTU Food
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pinus	FooDB	DTU Food
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Populus tremula	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Proiphys amboinensis	LOTUS Database	35616633
Prunus armeniaca	FooDB	DTU Food
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	DTU Food
Prunus dulcis	FooDB	DTU Food
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Psidium guajava	FooDB	DTU Food
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	DTU Food
Ranidae	FooDB	DTU Food
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Salmonella enterica	LOTUS Database	35616633
Salmonidae	FooDB	DTU Food
Salpa thompsoni	LOTUS Database	35616633
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia fruticosa	LOTUS Database	35616633
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Selaginella tamariscina	LOTUS Database	35616633
Sesamum indicum	FooDB	DTU Food
Siluriformes	FooDB	DTU Food
Sinapis alba	FooDB	KNAPSACK
Solanum lycopersicum	FooDB	DTU Food
Solanum melongena	FooDB	DTU Food
Solanum tuberosum	KNApSAcK Database	22123792
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Sterculia tragacantha	LOTUS Database	35616633
Stuckenia pectinata	LOTUS Database	35616633
Sus scrofa domestica	FooDB	DTU Food
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thunnus	FooDB	DTU Food
Trifolium pratense	LOTUS Database	35616633
Tripneustes ventricosus	LOTUS Database	35616633
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum durum	FooDB	DTU Food
Tritrichomonas suis	LOTUS Database	35616633
Triumfetta cordifolia	LOTUS Database	35616633
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium vitis-idaea	FooDB	DTU Food
Viburnum opulus	LOTUS Database	35616633
Vigna angularis	FooDB	DTU Food
Vigna radiata	FooDB	DTU Food
Vitis	FooDB	DTU Food
Xestospongia muta	LOTUS Database	35616633
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Species Where Detected

Species Name	Source	Reference
Homo sapiens (Serum)	KNApSAcK Database	22123792

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	61.3 °C	Not Available
Boiling Point	363.00 to 364.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.2 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	7.320 (est)	The Good Scents Company Information System

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

External Links

HMDB ID

HMDB0002259

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1249291

References

General References

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. Epub 2002 Oct 3. [PubMed:12458396 ]
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. [PubMed:2962620 ]
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. [PubMed:629890 ]
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. [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. [PubMed:9701185 ]

Showing NP-Card for Heptadecanoic acid (NP0000741)

MOL for NP0000741 (Heptadecanoic acid)

3D MOL for NP0000741 (Heptadecanoic acid)

3D SDF for NP0000741 (Heptadecanoic acid)

3D-SDF for NP0000741 (Heptadecanoic acid)

PDB for NP0000741 (Heptadecanoic acid)

3D PDB for NP0000741 (Heptadecanoic acid)

SMILES for NP0000741 (Heptadecanoic acid)

INCHI for NP0000741 (Heptadecanoic acid)

Structure for NP0000741 (Heptadecanoic acid)

3D Structure for NP0000741 (Heptadecanoic acid)