MiMeDB: Showing metabocard for Cetoleic acid (MMDBc0049541)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:36:26 UTC

Update Date

2024-04-30 20:38:15 UTC

Metabolite ID

MMDBc0049541

Metabolite Identification

Common Name

Cetoleic acid

Description

Cetoleic acid is a poly-unsaturated fatty acid. Source: fish oils and rapeseed. Found as a lipid membrane component.

Structure

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

HMDB0002884
     RDKit          3D
Cetoleic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5350    1.9511   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.2926    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525    0.8809    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    0.2250    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -0.1529    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -1.1099   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -1.6335   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.4621   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.9615    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.7601    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1893    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.1063    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.5973   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.4938   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.1383    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.2560    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    1.0485    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    2.1373    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.6206   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.6748    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    0.2412   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -0.7043   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   -1.0147    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142   -1.2725   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2416    1.5905   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6215    1.7771   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    3.0696   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2124    0.3851    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903    1.9835    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.7499   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    0.1897   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.7630    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    0.8299    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.4866    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961    0.7896    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -0.5945   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710   -1.9507   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -2.3015   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.8181   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -3.3837   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.9523   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.7989    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -2.8326    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9966   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.0263   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    0.2101    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.3509    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.2932    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -1.2365   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.0530   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.2122   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.0094   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.6150    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.5750    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -0.1764   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.5528    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.4009    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.7185    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.9097    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.1434   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.5296   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2388    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    1.1784    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    1.1458   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.2418   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -1.2743   -1.6026 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  2  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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 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
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END


  Mrv1652306121922282D          

 24 23  0  0  0  0            999 V2000
 9995.4484 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1632 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8781 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5929 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4173 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1330 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8485 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5620 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2777 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9932 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7067 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.4224 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1379 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.8535 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.5691 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7337 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0189 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3040 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5892 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8744 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1577 9997.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4428 9997.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7279 9997.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4428 9998.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049541

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-

> <INCHI_KEY>
KJDZDTDNIULJBE-QXMHVHEDSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.5677

> <EXACT_MASS>
338.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.199078925150516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-docos-11-enoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.562073111

> <ALOGPS_LOGS>
-7.17

> <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>
105.80619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetoleic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002884
     RDKit          3D
Cetoleic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5350    1.9511   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.2926    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525    0.8809    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    0.2250    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -0.1529    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -1.1099   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -1.6335   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.4621   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.9615    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.7601    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1893    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.1063    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.5973   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.4938   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.1383    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.2560    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    1.0485    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    2.1373    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.6206   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.6748    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    0.2412   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -0.7043   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   -1.0147    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142   -1.2725   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2416    1.5905   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6215    1.7771   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    3.0696   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2124    0.3851    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903    1.9835    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.7499   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    0.1897   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.7630    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    0.8299    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.4866    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961    0.7896    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -0.5945   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710   -1.9507   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -2.3015   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.8181   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -3.3837   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.9523   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.7989    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -2.8326    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9966   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.0263   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    0.2101    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.3509    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.2932    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -1.2365   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.0530   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.2122   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.0094   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.6150    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.5750    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -0.1764   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.5528    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.4009    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.7185    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.9097    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.1434   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.5296   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2388    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    1.1784    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    1.1458   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.2418   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -1.2743   -1.6026 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  2  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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 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
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 12-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-19         0                                  
HETATM    1  C   UNK     0    8658.1708661.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8659.5058661.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8660.8398661.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.1738661.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.7128661.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.0488661.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.3848661.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.7168661.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.0528661.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.3878661.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8671.7198661.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.0558661.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.3918661.872   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8675.7278661.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.0628661.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8656.8368661.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8655.5028661.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8654.1678661.872   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8652.8338661.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8651.4998661.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8650.1618661.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8648.8278661.872   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8647.4928661.104   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8648.8278663.413   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0002884
HETATM    1  C1  UNL     1      -9.535   1.951  -0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.711   1.293   0.648  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.353   0.881   0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.509   0.225   1.070  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.143  -0.153   0.496  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.328  -1.110  -0.619  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.164  -1.634  -1.341  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.194  -2.462  -0.641  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.386  -1.961   0.491  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.578  -0.760   0.039  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.749  -0.189   1.084  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.554  -0.106   1.013  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.303  -0.597  -0.159  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.084   0.494  -0.844  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.075   1.138   0.065  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.121   0.256   0.632  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.038   1.049   1.524  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.722   2.137   0.780  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.553   1.621  -0.374  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.632   0.675   0.048  1.00  0.00           C  
HETATM   21  C21 UNL     1       8.377   0.241  -1.196  1.00  0.00           C  
HETATM   22  C22 UNL     1       9.458  -0.704  -0.786  1.00  0.00           C  
HETATM   23  O1  UNL     1       9.627  -1.015   0.419  1.00  0.00           O  
HETATM   24  O2  UNL     1      10.314  -1.272  -1.730  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.242   1.590  -1.444  1.00  0.00           H  
HETATM   26  H2  UNL     1     -10.622   1.777  -0.223  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.411   3.070  -0.373  1.00  0.00           H  
HETATM   28  H4  UNL     1      -9.212   0.385   1.005  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.490   1.984   1.476  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.847   1.750  -0.413  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.673   0.190  -0.804  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.968  -0.763   1.368  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.418   0.830   1.973  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.488  -0.487   1.308  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.696   0.790   0.070  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.037  -0.594  -1.350  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.971  -1.951  -0.201  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.596  -2.302  -2.174  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.662  -0.818  -1.963  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.746  -3.384  -0.259  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.453  -2.952  -1.363  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.832  -1.799   1.453  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.615  -2.833   0.666  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.143  -0.997  -0.916  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.371   0.026  -0.194  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.220   0.210   2.013  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.108   0.351   1.870  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.095  -1.293   0.274  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.761  -1.236  -0.850  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.677   0.053  -1.700  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.401   1.212  -1.332  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.525   2.009  -0.475  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.515   1.615   0.921  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.666  -0.575   1.225  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.696  -0.176  -0.237  1.00  0.00           H  
HETATM   56  H32 UNL     1       4.415   1.553   2.322  1.00  0.00           H  
HETATM   57  H33 UNL     1       5.732   0.401   2.100  1.00  0.00           H  
HETATM   58  H34 UNL     1       6.413   2.719   1.477  1.00  0.00           H  
HETATM   59  H35 UNL     1       5.037   2.910   0.397  1.00  0.00           H  
HETATM   60  H36 UNL     1       5.935   1.143  -1.155  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.071   2.530  -0.799  1.00  0.00           H  
HETATM   62  H38 UNL     1       7.257  -0.239   0.536  1.00  0.00           H  
HETATM   63  H39 UNL     1       8.385   1.178   0.715  1.00  0.00           H  
HETATM   64  H40 UNL     1       8.841   1.146  -1.642  1.00  0.00           H  
HETATM   65  H41 UNL     1       7.653  -0.242  -1.897  1.00  0.00           H  
HETATM   66  H42 UNL     1      11.322  -1.274  -1.603  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   12   46
CONECT   12   13   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   62   63
CONECT   21   22   64   65
CONECT   22   23   23   24
CONECT   24   66
END

HMDB0002884
     RDKit          3D
Cetoleic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.5350    1.9511   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.2926    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525    0.8809    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092    0.2250    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -0.1529    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275   -1.1099   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -1.6335   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.4621   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.9615    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.7601    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1893    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.1063    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.5973   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.4938   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.1383    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.2560    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    1.0485    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    2.1373    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    1.6206   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320    0.6748    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    0.2412   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -0.7043   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   -1.0147    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142   -1.2725   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2416    1.5905   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6215    1.7771   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110    3.0696   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2124    0.3851    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903    1.9835    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    1.7499   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    0.1897   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.7630    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    0.8299    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.4866    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961    0.7896    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -0.5945   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710   -1.9507   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -2.3015   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -0.8181   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -3.3837   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -2.9523   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -1.7989    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -2.8326    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9966   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.0263   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    0.2101    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.3509    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -1.2932    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -1.2365   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.0530   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.2122   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.0094   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.6150    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.5750    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -0.1764   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.5528    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    0.4009    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.7185    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.9097    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    1.1434   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    2.5296   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2388    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    1.1784    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    1.1458   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.2418   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221   -1.2743   -1.6026 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  2  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  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 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
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END

Synonyms

Value	Source
(Z)-11-Docosenoic acid	ChEBI
(Z)-Docos-11-enoic acid	ChEBI
22:1, N-11 cis	ChEBI
C22:1, N-11 cis	ChEBI
Cetoleinsaeure	ChEBI
cis-11-Docosenoic acid	ChEBI
cis-Delta(11)-Docosenoic acid	ChEBI
cis-Docos-11-enoic acid	ChEBI
Docos-11C-enoic acid	ChEBI
Docos-11C-ensaeure	ChEBI
(Z)-11-Docosenoate	Generator
(Z)-Docos-11-enoate	Generator
cis-11-Docosenoate	Generator
cis-delta(11)-Docosenoate	Generator
cis-Δ(11)-docosenoate	Generator
cis-Δ(11)-docosenoic acid	Generator
cis-Docos-11-enoate	Generator
Docos-11C-enoate	Generator
Cetoleate	Generator
(11Z)-Docos-11-enoate	HMDB
(11Z)-Docos-11-enoic acid	HMDB
11Z-Docosenoate	HMDB
11Z-Docosenoic acid	HMDB
cis-Cetoleate	HMDB
cis-Cetoleic acid	HMDB
Cetoleic acid, (Z)-isomer	HMDB
11-Docosenoic acid	HMDB
Cetoleic acid, (e)-isomer	HMDB
(11Z)-11-Docosenoic acid	HMDB
FA(22:1(11Z))	HMDB
FA(22:1n11)	HMDB
Cetoleic acid	MeSH

Molecular Formula

C₂₂H₄₂O₂

Average Mass

338.5677

Monoisotopic Mass

338.318480588

IUPAC Name

(11Z)-docos-11-enoic acid

Traditional Name

cetoleic acid

CAS Registry Number

1002-96-6

SMILES

CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-

InChI Key

KJDZDTDNIULJBE-QXMHVHEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated 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

docosenoic acid (CHEBI:32428 )
Unsaturated fatty acids (LMFA01030088 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.56	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8690000000-81ccb0034d9fbf5f1224	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00c0-9561000000-5be3f8bb2000a8e33368	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-c22a658b75d35ea6e29b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ffx-5795000000-bd1aa50ad9a8a48c6ed4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-8980000000-b3b28a820db2bdd2e041	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0019000000-cfb3c7afc93ecf28f3da	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-1039000000-c2dd9360fea23806c313	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9131000000-fbc3abdbc2044cc6b9a3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-c73eab4fa862703f84a4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1009000000-7dabb6682d31f35b3fc5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9021000000-db7287c4480b80bde609	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-2109000000-ae3d9e03c37915fd05d0	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9348000000-e7004c953c82e5e8ee10	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-e971ca24b71f677c6546	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0009247	Cetoleic acid	Cetoleic acid	Cd36 molecule (thrombospondin receptor)	HMR_0322	VMH	30371894
MMDBr0009248	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid Coenzyme A Ligase	VMH	30371894
MMDBr0009249	Water	Coenzyme A	Acyl-coa thioesterase 1	Palmitoyl Coenzyme A Hydrolase	VMH	30371894
MMDBr0009250	Adenosine triphosphate	ADP	Atp-binding cassette, sub-family a (abc1), member 1	HMR_0325	VMH	30371894
MMDBr0009986	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid Coenzyme A Ligase	VMH	30371894
MMDBr0010786	Cetoleic acid	Cetoleic acid	Not Available	HMR_9765	VMH	30371894
MMDBr0036509	PC(10:0/22:1(11Z))	LysoPC(10:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036551	PC(12:0/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036338	PC(14:0/22:1(11Z))	LysoPC(14:0/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036552	PC(14:1(11Z)/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036553	PC(14:1(9Z)/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038149	PG(22:1(11Z)/22:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038150	PG(22:1(11Z)/22:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038151	PG(22:1(11Z)/23:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038152	PG(22:1(11Z)/23:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038153	PG(22:1(11Z)/24:0)	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038154	PG(22:1(11Z)/24:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038155	PG(22:1(11Z)/24:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038156	PG(22:1(11Z)/25:0)	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038157	PG(22:1(11Z)/25:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038158	PG(22:1(11Z)/25:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038159	PG(22:1(11Z)/26:0)	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038160	PG(22:1(11Z)/26:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038161	PG(22:1(11Z)/26:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038162	PG(22:1(11Z)/28:0)	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038163	PG(22:1(11Z)/28:1(11Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038164	PG(22:1(11Z)/28:1(9Z))	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038165	PG(22:1(11Z)/30:0)	Cetoleic acid	Not Available		RHEA	34755880
MMDBr0038276	MG(22:1(11Z/0:0)/0:0/0:0)	Glycerol	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0038610	PE(10:0/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038633	PE(12:0/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038653	PE(14:1(9Z)/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038655	PE(14:1(11Z)/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038669	PE(14:0/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038982	Cetoleic acid	N-[(Z)-Docos-11-enoyl]-4R-hydroxysphinganine	Alkaline ceramidase YPC1	Hydrolysis	RHEA	34755880
MMDBr0039617	DG(22:1(11Z)/22:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039618	DG(22:1(11Z)/22:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039619	DG(22:1(11Z)/23:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039620	DG(22:1(11Z)/23:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039621	DG(22:1(11Z)/24:0/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039622	DG(22:1(11Z)/24:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039623	DG(22:1(11Z)/24:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039624	DG(22:1(11Z)/25:0/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039625	DG(22:1(11Z)/25:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039626	DG(22:1(11Z)/25:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039627	DG(22:1(11Z)/26:0/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039628	DG(22:1(11Z)/26:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039629	DG(22:1(11Z)/26:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039630	DG(22:1(11Z)/28:0/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039631	DG(22:1(11Z)/28:1(11Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039632	DG(22:1(11Z)/28:1(9Z)/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039633	DG(22:1(11Z)/30:0/0:0)	Cetoleic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880

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
Eukaryota/Fungi	Basidiomycota	3	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.0295	0.384			uM	Adult (>18 years old)	Female	Normal	HMDB	9368807

External Links

HMDB ID

HMDB0002884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003004

KNApSAcK ID

Not Available

Chemspider ID

4445898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

261

PubChem Compound

5282771

PDB ID

Not Available

ChEBI ID

32428

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Schiefer B, Loew FM, Laxdal V, Prasad K, Forsyth G, Ackman RG, Olfert ED: Morphologic effects of dietary plant and animal lipids rich in docosenoic acids on heart and skeletal muscle of cynomolgus monkeys. Am J Pathol. 1978 Mar;90(3):551-64. [PubMed:415615 ]
Loew FM, Schiefer B, Laxdal VA, Prasad K, Forsyth GW, Ackman RG, Olfert ED, Bell JM: Effects of plant and animal lipids rich in docosenoic acids on the myocardium of Cynomolgus monkeys. Nutr Metab. 1978;22(4):201-17. doi: 10.1159/000176217. [PubMed:416402 ]
Hagfors L, Nilsson I, Skoldstam L, Johansson G: Fat intake and composition of fatty acids in serum phospholipids in a randomized, controlled, Mediterranean dietary intervention study on patients with rheumatoid arthritis. Nutr Metab (Lond). 2005 Oct 10;2:26. doi: 10.1186/1743-7075-2-26. [PubMed:16216119 ]

Showing metabocard for Cetoleic acid (MMDBc0049541)

MOL for #<Metabolite:0x0000564af38455a0>

3D MOL for #<Metabolite:0x0000564af38455a0>

3D SDF for #<Metabolite:0x0000564af38455a0>

3D-SDF for #<Metabolite:0x0000564af38455a0>

PDB for #<Metabolite:0x0000564af38455a0>

3D PDB for #<Metabolite:0x0000564af38455a0>

SMILES for #<Metabolite:0x0000564af38455a0>

INCHI for #<Metabolite:0x0000564af38455a0>

Structure for #<Metabolite:0x0000564af38455a0>

3D Structure for #<Metabolite:0x0000564af38455a0>