MiMeDB: Showing metabocard for Arachidic acid (MMDBc0000214)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:40:02 UTC

Update Date

2022-08-31 00:14:56 UTC

Metabolite ID

MMDBc0000214

Metabolite Identification

Common Name

Arachidic acid

Description

Arachidic acid, also known as eicosanoic acid, is a saturated fatty acid found in peanut oil. It can be formed by the hydrogenation of arachidonic acid. It is practically insoluble in water and stable under ordinary conditions (Wikipedia ). Arachidic acid has been identified in the human placenta (PMID: 32033212 ).

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>
MMDBc0000214

> <DATABASE_NAME>
MIME

> <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

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	ChEBI, HMDB
Icosanoic acid	ChEBI, HMDB
Eicosoate	Generator, HMDB
Icosanoate	Generator, HMDB
Arachidic acid	HMDB
C 20	HMDB
C20 fatty acid	HMDB
FA(20:0)	HMDB
Peanut acid	HMDB
n-Eicosanic acid	HMDB

Molecular Formula

C₂₀H₄₀O₂

Average Mass

312.5304

Monoisotopic Mass

312.302830524

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Placenta
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo_sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo_sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo_sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo_sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo_sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo_sapiens
MMDBp0191738	Galactoside-binding soluble lectin 13	Enzyme	Q9UHV8	Homo_sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo_sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo_sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo_sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo_sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo_sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo_sapiens
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo_sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo_sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo_sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo_sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo_sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo_sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo_sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo_sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo_sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo_sapiens
MMDBp0192155	Cocaine esterase	Enzyme	O00748	Homo_sapiens
MMDBp0192174	Cholinesterase	Enzyme	P06276	Homo_sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo_sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo_sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo_sapiens
MMDBp0192196	Bile acid-CoA:amino acid N-acyltransferase	Enzyme	Q14032	Homo_sapiens
MMDBp0192198	Acylphosphatase-2	Enzyme	P14621	Homo_sapiens
MMDBp0192199	Acylphosphatase-1	Enzyme	P07311	Homo_sapiens
MMDBp0192200	Aminoacylase-1	Unknown	Q03154	Homo_sapiens
MMDBp0192201	Aspartoacylase	Enzyme	P45381	Homo_sapiens
MMDBp0192204	Aspartoacylase-2	Enzyme	Q96HD9	Homo_sapiens
MMDBp0192655	Cytosolic acyl coenzyme A thioester hydrolase	Enzyme	O00154	Homo_sapiens
MMDBp0192656	Acyl-coenzyme A thioesterase 2, mitochondrial	Enzyme	P49753	Homo_sapiens
MMDBp0192657	Acyl-coenzyme A thioesterase 4	Enzyme	Q8N9L9	Homo_sapiens
MMDBp0192658	Acyl-coenzyme A thioesterase 8	Enzyme	O14734	Homo_sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	Homo_sapiens
MMDBp0192975	Homeodomain-interacting protein kinase 1	Enzyme	Q86Z02	Homo_sapiens
MMDBp0193442	Peroxisome proliferator-activated receptor gamma	Enzyme	P37231	Homo_sapiens
MMDBp0193706	Long-chain fatty acid transport protein 6	Enzyme	Q9Y2P4	Homo_sapiens
MMDBp0193832	Long-chain fatty acid transport protein 3	Enzyme	Q5K4L6	Homo_sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo_sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo_sapiens
MMDBp0194042	Long-chain fatty acid transport protein 4	Enzyme	Q6P1M0	Homo_sapiens
MMDBp0194096	60 kDa lysophospholipase	Enzyme	Q86U10	Homo_sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo_sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo_sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo_sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo_sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo_sapiens
MMDBp0194716	Calcium-independent phospholipase A2-gamma	Unknown	Q9NP80	Homo_sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo_sapiens
MMDBp0195879	Putative neutral ceramidase C	Enzyme	P0C7U2	Homo_sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo_sapiens
MMDBp0195881	Neutral ceramidase	Enzyme	Q9NR71	Homo_sapiens
MMDBp0196170	Carboxylesterase 5A	Enzyme	Q6NT32	Homo_sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo_sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo_sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo_sapiens
MMDBp0196516	Acyl-coenzyme A thioesterase 1	Enzyme	Q86TX2	Homo_sapiens
MMDBp0196526	Carnitine palmitoyltransferase 1B isoform a variant	Enzyme	Q53FV7	Homo_sapiens
MMDBp0196527	Carboxylesterase 3	Enzyme	Q6UWW8	Homo_sapiens
MMDBp0191673	CREB3L2-PPARgamma	Enzyme	Q86WD1	Escherichia coli
MMDBp0196546	ADFP protein	Unknown	Q6FHZ7	Homo_sapiens
MMDBp0196547	Peroxisome proliferator activated-receptor gamma	Unknown	Q9UEF6	Homo_sapiens
MMDBp0196548	Peroxisome proliferative activated receptor gamma isoform 2 variant	Unknown	Q53EW1	Homo_sapiens
MMDBp0196549	CPT1B protein	Unknown	A2RRE8	Homo_sapiens
MMDBp0196550	Peroxisome proliferator-activated receptor	Unknown	Q6L9M1	Homo_sapiens
MMDBp0196551	CPT1B protein	Unknown	A5PLL0	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	9	Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	7	Human feces; Human sputum	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	3	Human feces; Human	Metabolic reconstruction

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						HMDB
Human	Detected and Quantified	3.2		Adult (>18 years old)	Male	Normal	HMDB	11115414
Human	Detected and Quantified	3.2		Adult (>18 years old)	Male	Normal	HMDB	17069347
Human	Detected and Quantified	0.238	0.002	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human	Detected and Quantified	11.743	6.655	Adult (>18 years old)	Female	Normal	HMDB	9368807
Human	Detected and Quantified	12.8	3.2	Adult (>18 years old)	Male	Normal	HMDB	11115414
Human	Detected and Quantified	6.399	3.200	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human	Detected and Quantified	6.4	3.2	Adult (>18 years old)	Male	Normal	HMDB	11115414
Human	Detected and Quantified	9.599	3.200	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human	Detected and Quantified	9.599	6.399	Adult (>18 years old)	Male	Normal	HMDB	17069347
Human	Detected and Quantified	9.6	6.3	Adult (>18 years old)	Male	Normal	HMDB	11115414
Human Placenta	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0002212

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

28822

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Dray F: Sensitivity and specificity of eicosanoid radioimmunoassays: new strategy. Br J Dermatol. 1983 Jul;109 Suppl 25:36-40. doi: 10.1111/j.1365-2133.1983.tb06816.x. [PubMed:6860583 ]
Onodera Y, Kawaguchi T, Itoh H: Fatty acid of cerebrospinal fluid in arrested hydrocephalus. Childs Brain. 1982;9(2):95-101. doi: 10.1159/000120041. [PubMed:7094674 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Arachidic acid (MMDBc0000214)

MOL for #<Metabolite:0x0000560be2709010>

3D MOL for #<Metabolite:0x0000560be2709010>

3D SDF for #<Metabolite:0x0000560be2709010>

3D-SDF for #<Metabolite:0x0000560be2709010>

PDB for #<Metabolite:0x0000560be2709010>

3D PDB for #<Metabolite:0x0000560be2709010>

SMILES for #<Metabolite:0x0000560be2709010>

INCHI for #<Metabolite:0x0000560be2709010>

Structure for #<Metabolite:0x0000560be2709010>

3D Structure for #<Metabolite:0x0000560be2709010>