NP-MRD: Showing NP-Card for Arachidic acid (NP0000187)

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Record Information

Version

2.0

Created at

2006-05-22 14:17:42 UTC

Updated at

2024-09-17 15:41:15 UTC

NP-MRD ID

NP0000187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arachidic acid

Description

Arachidic acid, also known as icosanoic acid, is a saturated fatty acid with a 20-carbon chain. It is a minor constituent of butter, perilla oil, peanut oil, corn oil, and cocoa butter. It also constitutes 7.08% Of the fats from the fruit of the durian species Durio graveolens. The salts and esters of arachidic acid are known as arachidates. Its name derives from the Latin arachis that means peanut. It can be formed by the hydrogenation of arachidonic acid. The reduction of arachidic acid yields arachidyl alcohol. Arachidic acid is used for the production of detergents, photographic materials and lubricants. Arachidic acid 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. Arachidic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0002212
     RDKit          3D
Arachidic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.0464    0.8161   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    2.1911   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    2.2758   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.8511   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    0.4650   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.3175    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0994   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.3117    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -1.0470    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.3262    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.4173    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.6427    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -2.0481    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.4256    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.5044   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -1.6248    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.8385   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.6170   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.4073   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.8723   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    3.7636   -1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    3.1469   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.7364   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565    0.6641   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.0106   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    2.9388   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    2.5324   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    3.3573   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    1.7512    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    2.0365    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    2.5638   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.1257   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2889    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.9978   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.5855    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.3141   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.7791    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.5331   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -2.3017    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.6937    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.0032    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.2140    3.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -2.4087    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.6221    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.6593    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.4097    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    0.1018    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.6949    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.2605    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -3.4921    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -2.4025   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.8136   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -0.5305   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.3806    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -2.7280   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.2196   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.1635   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    1.0597    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    0.9322   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.2239   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.4175   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    3.1154   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END

  Mrv1652309272007472D          

 22 21  0  0  0  0            999 V2000
 9997.2440 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9588 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6737 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3893 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8185 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5322 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2479 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9635 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6771 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3928 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1105 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8241 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8141 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0993 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3845 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6695 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9546 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2377 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5229 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2377 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

> <INCHI_KEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.914811101690646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosanoic acid

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
8.034857437666666

> <ALOGPS_LOGS>
-6.80

> <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>
95.48759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arachidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002212
     RDKit          3D
Arachidic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.0464    0.8161   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    2.1911   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    2.2758   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.8511   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    0.4650   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.3175    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0994   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.3117    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -1.0470    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.3262    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.4173    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.6427    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -2.0481    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.4256    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.5044   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -1.6248    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.8385   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.6170   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.4073   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.8723   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    3.7636   -1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    3.1469   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.7364   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565    0.6641   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.0106   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    2.9388   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    2.5324   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    3.3573   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    1.7512    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    2.0365    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    2.5638   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.1257   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2889    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.9978   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.5855    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.3141   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.7791    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.5331   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -2.3017    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.6937    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.0032    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.2140    3.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -2.4087    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.6221    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.6593    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.4097    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    0.1018    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.6949    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.2605    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -3.4921    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -2.4025   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.8136   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -0.5305   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.3806    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -2.7280   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.2196   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.1635   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    1.0597    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    0.9322   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.2239   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.4175   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    3.1154   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  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    8661.5228663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.8568663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.1918663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.5278663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.8598663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8668.1958663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8669.5278663.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.8638663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8672.1988663.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8673.5318663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8674.8678663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8676.2068663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8677.5388663.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.1878663.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8658.8538663.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8657.5198663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8656.1848663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8654.8508663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8653.5158663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8652.1778663.832   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8650.8438663.064   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8652.1778665.373   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
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                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0002212
HETATM    1  C1  UNL     1      -7.046   0.816  -2.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.036   2.191  -1.795  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.599   2.276  -0.386  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.246   1.851  -0.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.818   0.465  -0.265  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.356   0.318   0.242  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.938  -1.099  -0.016  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.515  -1.312   0.430  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.394  -1.047   1.896  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.041  -1.326   2.337  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.963  -0.417   1.585  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.379  -0.643   2.055  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.795  -2.048   1.823  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.715  -2.426   0.382  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.600  -1.504  -0.448  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.013  -1.625   0.001  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.016  -0.839  -0.742  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.034   0.617  -0.769  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.904   1.407  -1.302  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.326   2.872  -1.242  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.537   3.764  -1.640  1.00  0.00           O  
HETATM   22  O2  UNL     1       6.578   3.147  -0.742  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.176   0.736  -3.099  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.957   0.664  -3.054  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.092   0.011  -1.669  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.536   2.939  -2.465  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.117   2.532  -1.812  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.736   3.357  -0.075  1.00  0.00           H  
HETATM   29  H7  UNL     1      -7.387   1.751   0.229  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.129   2.036   1.092  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.481   2.564  -0.457  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.760   0.126  -1.305  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.394  -0.289   0.306  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.754   0.998  -0.387  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.335   0.586   1.320  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.073  -1.314  -1.100  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.623  -1.779   0.571  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.928  -0.533  -0.149  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.121  -2.302   0.133  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.033  -1.694   2.515  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.666   0.003   2.141  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.097  -1.214   3.425  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.200  -2.409   2.043  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.902  -0.622   0.493  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.667   0.659   1.729  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.360  -0.410   3.160  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.009   0.102   1.519  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.099  -2.695   2.443  1.00  0.00           H  
HETATM   49  H27 UNL     1       3.796  -2.260   2.267  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.055  -3.492   0.240  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.685  -2.402  -0.018  1.00  0.00           H  
HETATM   52  H30 UNL     1       3.574  -1.814  -1.524  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.131  -0.530  -0.402  1.00  0.00           H  
HETATM   54  H32 UNL     1       5.106  -1.381   1.109  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.270  -2.728  -0.061  1.00  0.00           H  
HETATM   56  H34 UNL     1       6.063  -1.220  -1.817  1.00  0.00           H  
HETATM   57  H35 UNL     1       7.045  -1.164  -0.331  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.296   1.060   0.245  1.00  0.00           H  
HETATM   59  H37 UNL     1       6.943   0.932  -1.394  1.00  0.00           H  
HETATM   60  H38 UNL     1       4.680   1.224  -2.372  1.00  0.00           H  
HETATM   61  H39 UNL     1       3.987   1.418  -0.662  1.00  0.00           H  
HETATM   62  H40 UNL     1       7.383   3.115  -1.340  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   21   22
CONECT   22   62
END

HMDB0002212
     RDKit          3D
Arachidic acid
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.0464    0.8161   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364    2.1911   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    2.2758   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.8511   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    0.4650   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.3175    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -1.0994   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.3117    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -1.0470    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -1.3262    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.4173    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.6427    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -2.0481    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.4256    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -1.5044   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -1.6248    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.8385   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.6170   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    1.4073   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.8723   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    3.7636   -1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    3.1469   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.7364   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565    0.6641   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.0106   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    2.9388   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    2.5324   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362    3.3573   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    1.7512    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    2.0365    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    2.5638   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    0.1257   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.2889    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.9978   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.5855    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.3141   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.7791    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.5331   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -2.3017    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.6937    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.0032    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.2140    3.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -2.4087    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.6221    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.6593    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.4097    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    0.1018    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.6949    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -2.2605    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -3.4921    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -2.4025   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.8136   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -0.5305   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.3806    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -2.7280   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -1.2196   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.1635   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    1.0597    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    0.9322   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.2239   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.4175   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    3.1154   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Arachic acid	ChEBI
Arachidinic acid	ChEBI
Arachinsaeure	ChEBI
C20:0	ChEBI
CH3-[CH2]18-COOH	ChEBI
Eicosanoic acid	ChEBI
N-Eicosanoic acid	ChEBI
Arachate	Generator
Arachidinate	Generator
Eicosanoate	Generator
N-Eicosanoate	Generator
Arachidate	Generator
Eicosoic acid	HMDB
Icosanoic acid	HMDB
Eicosoate	HMDB
Icosanoate	HMDB
C 20	HMDB
C20 Fatty acid	HMDB
FA(20:0)	HMDB
Peanut acid	HMDB
N-Eicosanic acid	HMDB
Arachidic acid	HMDB

Chemical Formula

C₂₀H₄₀O₂

Average Mass

312.5304 Da

Monoisotopic Mass

312.30283 Da

IUPAC Name

icosanoic acid

Traditional Name

arachidic acid

CAS Registry Number

506-30-9

SMILES

CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

InChI Key

VKOBVWXKNCXXDE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, 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	¹³C NMR Spectrum (1D, 252 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	¹³C NMR Spectrum (1D, 75 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	¹³C NMR Spectrum (1D, 126 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	¹³C NMR Spectrum (1D, 176 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	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acanthophora spicifera	LOTUS Database	35616633
Achillea fragrantissima	LOTUS Database	35616633
Achyranthes aspera	LOTUS Database	35616633
Acipenseridae	FooDB	DTU Food
Acorus calamus	LOTUS Database	35616633
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Agave	FooDB	FooDB
Agave decipiens	LOTUS Database	35616633
Agelas conifera	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium cepa L.	FooDB	DTU Food
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Althaea officinalis	LOTUS Database	35616633
Amaranthus	FooDB	USDA
Amaranthus tricolor	LOTUS Database	35616633
Amelanchier alnifolia	FooDB	FooDB
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
Angelica keiskei	FooDB	FooDB
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anthriscus cerefolium	FooDB	DTU Food
Antirrhinum majus	LOTUS Database	35616633
Aphanamixis polystachya	LOTUS Database	35616633
Apium graveolens	FooDB	DTU Food
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Aplysina lacunosa	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	KNApSAcK Database	22123792
Arbacia punctulata	LOTUS Database	35616633
Arctium lappa	FooDB	FooDB
Arisaema tortuosum	LOTUS Database	35616633
Armoracia rusticana	FooDB	DTU Food
Artemisia dracunculus	FooDB	FooDB
Artemisia monosperma	LOTUS Database	35616633
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Astragalus hamosus	LOTUS Database	35616633
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Azima tetracantha	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Bauhinia tomentosa	KNApSAcK Database	22123792
Belone belone	FooDB	DTU Food
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	DTU Food
Boerhavia diffusa	LOTUS Database	35616633
Bombax ceiba	LOTUS Database	35616633
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	DTU Food
Brachyura	FooDB	DTU Food
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
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. capitata	FooDB	FooDB
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 oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	DTU Food
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Callyspongia fallax	LOTUS Database	35616633
Calophyllum calaba	KNApSAcK Database	22123792
Calophyllum inophyllum	KNApSAcK Database	22123792
Canarium ovatum	FooDB	FooDB
Canavalia ensiformis	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	DTU Food
Capparis spinosa	FooDB	FooDB
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Caridea	FooDB	DTU Food
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	DTU Food
Cassia absu	Plant	KNApSAcK
Castanea	FooDB	DTU Food
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Cecropia pachystachya	LOTUS Database	35616633
Ceratonia siliqua	FooDB	FooDB
Cervicornia cuspidifera	LOTUS Database	35616633
Cervidae	FooDB	USDA
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	USDA
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	DTU Food
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum triplinerve	LOTUS Database	35616633
Cinnamomum verum	FooDB	FooDB
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 latifolia	FooDB	FooDB
Citrus limon	FooDB	DTU Food
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clinopodium douglasii	LOTUS Database	35616633
Clitoria ternata	KNApSAcK Database	22123792
Clitoria ternatea	LOTUS Database	35616633
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
Colocasia esculenta	FooDB	FooDB
Columbidae	FooDB	DTU Food
Consolida regalis	LOTUS Database	35616633
Corchorus olitorius	FooDB	FooDB
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Corylus avellana	FooDB	FooDB
Crassostrea virginica	FooDB	USDA
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Croton penduliflorus	LOTUS Database	35616633
Cryptostegia grandiflora	LOTUS Database	35616633
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cucurbita maxima	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	KNApSAcK Database	22123792
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	DTU Food
Cynara sibthorpiana	LOTUS Database	35616633
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dicliptera roxburghiana	LOTUS Database	35616633
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	DTU Food
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	DTU Food
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dipteryx lacunifera	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	DTU Food
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Empetrum nigrum	FooDB	FooDB
Engraulidae	FooDB	DTU Food
Epilobium parviflorum	LOTUS Database	35616633
Eragrostis tef	FooDB	USDA
Eriobotrya japonica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Erythrina suberosa	LOTUS Database	35616633
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fabiana imbricata	LOTUS Database	35616633
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Fernandoa adenophylla	LOTUS Database	35616633
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Ganoderma applanatum	LOTUS Database	35616633
Garcinia mangostana	FooDB	FooDB
Gastropoda	FooDB	DTU Food
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	FooDB	DTU Food
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Grifola frondosa	FooDB	FooDB
Gryllotalpa orientalis	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hibiscus cannabinus	LOTUS Database	35616633
Hibiscus sabbariffa	FooDB	FooDB
Hibiscus sabdariffa	LOTUS Database	35616633
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hippomane mancinella	LOTUS Database	35616633
Hippophae rhamnoides	FooDB	FooDB
Hoplostethus atlanticus	FooDB	USDA
Hordeum vulgare	FooDB	DTU Food
Hoya coronaria	LOTUS Database	35616633
Hypericum ericoides	LOTUS Database	35616633
Hypericum olympicum	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Ictalurus punctatus	FooDB	USDA
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	DTU Food
Isatis tinctoria	KNApSAcK Database	22123792
Jatropha curcas	LOTUS Database	35616633
Jodina rhombifolia	LOTUS Database	35616633
Juglans	FooDB	DTU Food
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans regia	FooDB	FooDB
Juniperus phoenicea	LOTUS Database	35616633
Juniperus rigida	LOTUS Database	35616633
Jurinea deltoidea	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	DTU Food
Lagenaria breviflora	LOTUS Database	35616633
Lagenaria siceraria	FooDB	FooDB
Lagerstroemia thomsonil	KNApSAcK Database	22123792
Lagopus muta	FooDB	DTU Food
Lantana strigocamara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	DTU Food
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Levisticum officinale	FooDB	FooDB
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Lippia origanoides	LOTUS Database	35616633
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Luffa aegyptiaca	FooDB	FooDB
Lumbricus terrestris	LOTUS Database	35616633
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Malvaviscus arboreus	LOTUS Database	35616633
Mammea americana	FooDB	FooDB
Mangifera indica	KNApSAcK Database	22123792
Manihot esculenta	FooDB	DTU Food
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	DTU Food
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Merlangius merlangus	FooDB	DTU Food
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Mucuna puriens	Plant	KNApSAcK
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	DTU Food
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	DTU Food
Myrmekioderma rea	LOTUS Database	35616633
Mytilidae	FooDB	DTU Food
Nanodea muscosa	LOTUS Database	35616633
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Nigella sativa	LOTUS Database	35616633
Nuphar lutea	FooDB	USDA
Ocimum basilicum	FooDB	FooDB
Octopus vulgaris	FooDB	DTU Food
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Opuntia	FooDB	DTU Food
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Osmeridae	FooDB	USDA
Ovis aries	FooDB	DTU Food
Pachyrhizus erosus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Panax ginseng	FooDB	FooDB
Panax pseudoginseng	LOTUS Database	35616633
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pastinaca sativa	FooDB	DTU Food
Pectinidae	FooDB	USDA
Pedicularis muscicola	KNApSAcK Database	22123792
Pediomelum esculentum	FooDB	FooDB
Perciformes	FooDB	DTU Food
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	DTU Food
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	DTU Food
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	DTU Food
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phonus arborescens	LOTUS Database	35616633
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Picea jezoensis	LOTUS Database	35616633
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	DTU Food
Pinus edulis	FooDB	FooDB
Pinus pumila	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Polygonum alpinum	FooDB	FooDB
Pongamia pinnata	LOTUS Database	35616633
Populus tremula	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus africana	LOTUS Database	35616633
Prunus armeniaca	FooDB	DTU Food
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	DTU Food
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus domestica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus dulcis	FooDB	DTU Food
Prunus laurocerasus	LOTUS Database	35616633
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	DTU Food
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	KNApSAcK Database	22123792
Pyrus communis	FooDB	DTU Food
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Ranidae	FooDB	DTU Food
Ranunculus sceleratus	LOTUS Database	35616633
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Raphanus sativus var. sativus	FooDB	FooDB
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	DTU Food
Rumex articus	FooDB	FooDB
Sabal minor	LOTUS Database	35616633
Saccharina japonica	FooDB	DTU Food
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salmo salar	FooDB	USDA
Salmonidae	FooDB	DTU Food
Salpa thompsoni	LOTUS Database	35616633
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Saussurea medusa	LOTUS Database	35616633
Schleichera oleosa	LOTUS Database	35616633
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Scutellaria lateriflora	LOTUS Database	35616633
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sesbania bispinosa	FooDB	FooDB
Sideritis taurica	LOTUS Database	35616633
Siluriformes	FooDB	DTU Food
Silybum marianum	KNApSAcK Database	22123792
Sinapis alba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sisymbrium	FooDB	FooDB
Solanum chacoense	LOTUS Database	35616633
Solanum lycopersicum	FooDB	DTU Food
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	KNApSAcK Database	22123792
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Stangeria eriopus	LOTUS Database	35616633
Stenodus leucichthys	FooDB	USDA
Sterculia tragacantha	LOTUS Database	35616633
Sus scrofa domestica	FooDB	DTU Food
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Taraxacum officinale	FooDB	DTU Food
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thunnus	FooDB	DTU Food
Thunnus albacares	FooDB	USDA
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	KNAPSACK
Tilia cordata Mill.	KNApSAcK Database	22123792
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Traversia baccharoides	LOTUS Database	35616633
Trichodesma zeylanicum	LOTUS Database	35616633
Trichosanthes nervifolia	LOTUS Database	35616633
Trigonella foenum-graecum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tripneustes ventricosus	LOTUS Database	35616633
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum aestivum	KNApSAcK Database	22123792
Triticum durum	FooDB	DTU Food
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Turraea nilotica	LOTUS Database	35616633
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	DTU Food
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	DTU Food
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	DTU Food
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	DTU Food
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	FooDB	DTU Food
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus spina-christi	LOTUS Database	35616633
Ziziphus zizyphus	FooDB	FooDB

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:28822 )
straight-chain saturated fatty acid (CHEBI:28822 )
Straight chain fatty acids (C06425 )
Saturated fatty acids (C06425 )
Straight chain fatty acids (LMFA01010020 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	75.4 °C	Not Available
Boiling Point	328.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0003 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.29	Sangster, J. (1993). LOGKOW- a Databank of Evaluated Octanol-Water Partition Coefficients. Sangster Research Laboratories, Montreal.

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	8.53	ALOGPS
logP	8.03	ChemAxon
logS	-6.8	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	18	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	42.91 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