MiMeDB: Showing metabocard for 11Z-Eicosenoic acid (MMDBc0000586)

Microbial

Plant

Animal

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:50:31 UTC

Update Date

2024-10-15 19:34:39 UTC

Metabolite ID

MMDBc0000586

Metabolite Identification

Common Name

11Z-Eicosenoic acid

Description

11Z-Eicosenoic acid, also known as gondoic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 11Z-Eicosenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). More specifically, 11Z-Eicosenoic acid is a monounsaturated omega-9 fatty acid found in a variety of nuts and plant oils. It is not produced by humans and comes from the diet. It has been found in the red blood cell membrane with increased concentrations in children with regressive autism (PMID: 16581239 ).

Structure

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

HMDB0002231
     RDKit          3D
11Z-Eicosenoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.4655    1.7683   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.5254   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    0.0975   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -0.1635    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -0.6183    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.4072    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.0080    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.2715    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7044    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.8271    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.5666    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.4695    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.2286   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.8346   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.5100    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -0.7497    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.6955   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    0.4284   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    0.4518   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    1.5620   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672    2.2842   -1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    1.7948   -3.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889    2.4293   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143    1.5429   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673    2.3468   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6065   -0.3146   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747    0.7156   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    0.9333   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.7802   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -0.9811   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.7722    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -1.5690    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828   -0.8538    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    0.6525    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.3903    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.1660    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.8423    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.2933    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -2.0723    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.9314    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -2.1642    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1838    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.5001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.8525    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.4240    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.1878   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.0588   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.9841   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.7975    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    0.3835    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.3634    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -0.9926    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -1.5730    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.6872   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.5766   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    1.4101   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.2531   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438   -0.5397   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.5853   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    1.8207   -3.8313 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  2  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
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END


  Mrv1652309272007382D          

 22 21  0  0  0  0            999 V2000
 9998.5149 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2299 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9447 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6599 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4848 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2004 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9139 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6295 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3451 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0586 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7742 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4898 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2054 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8002 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0854 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3706 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6556 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9409 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2261 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5093 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7945 9999.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.509310000.6235    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  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
 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>
MMDBc0000586

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-

> <INCHI_KEY>
BITHHVVYSMSWAG-KTKRTIGZSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31598330422464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
7.672935781000001

> <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>
96.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-11-eicosenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002231
     RDKit          3D
11Z-Eicosenoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.4655    1.7683   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.5254   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    0.0975   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -0.1635    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -0.6183    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.4072    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.0080    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.2715    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7044    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.8271    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.5666    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.4695    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.2286   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.8346   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.5100    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -0.7497    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.6955   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    0.4284   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    0.4518   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    1.5620   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672    2.2842   -1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    1.7948   -3.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889    2.4293   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143    1.5429   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673    2.3468   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6065   -0.3146   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747    0.7156   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    0.9333   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.7802   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -0.9811   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.7722    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -1.5690    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828   -0.8538    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    0.6525    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.3903    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.1660    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.8423    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.2933    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -2.0723    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.9314    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -2.1642    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1838    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.5001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.8525    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.4240    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.1878   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.0588   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.9841   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.7975    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    0.3835    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.3634    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -0.9926    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -1.5730    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.6872   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.5766   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    1.4101   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.2531   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438   -0.5397   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.5853   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    1.8207   -3.8313 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  2  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
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  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    8663.8948665.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.2298666.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.5638665.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.8988666.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.4388666.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.7748665.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.1068666.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8673.4428665.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.7788666.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8676.1098665.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8677.4458666.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8678.7818665.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8680.1178666.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.5608666.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8661.2268665.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8659.8928666.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8658.5578665.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8657.2238666.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8655.8898665.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8654.5518666.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8653.2168665.521   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8654.5518667.831   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    HMDB0034296
HETATM    1  C1  UNL     1      -4.064   3.149  -1.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.846   2.426   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.772   0.932  -0.295  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.522   0.124   0.741  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.496  -1.354   0.447  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.073  -1.808   0.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.930  -3.288   0.158  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.417  -3.581   0.185  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.875  -3.234   1.517  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.932  -2.349   1.735  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.259  -1.556   0.690  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.228  -1.919   0.799  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.985  -1.169  -0.250  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.817   0.312  -0.037  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.594   1.110  -1.067  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.080   0.806  -1.018  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.626   1.155   0.345  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.092   0.839   0.378  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.847   1.610  -0.642  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.807   3.072  -0.499  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.240   3.634   0.456  1.00  0.00           O  
HETATM   22  O2  UNL     1       7.423   3.851  -1.465  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.742   3.160  -1.928  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.782   4.162  -0.716  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.162   2.566  -1.316  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.880   2.778   0.113  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.335   2.621   1.001  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.255   0.760  -1.277  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.689   0.707  -0.289  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.548   0.509   0.894  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.932   0.252   1.697  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.030  -1.569  -0.506  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.027  -1.844   1.311  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.618  -1.578   1.403  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.561  -1.293  -0.427  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.361  -3.878   0.992  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.359  -3.592  -0.795  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.975  -2.953  -0.589  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.238  -4.650  -0.070  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.286  -3.755   2.426  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.603  -2.169   2.782  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.543  -1.765  -0.325  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.395  -0.479   0.979  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.321  -3.014   0.712  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.599  -1.549   1.792  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.671  -1.437  -1.283  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.066  -1.386  -0.092  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.736   0.597  -0.203  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.071   0.545   1.003  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.181   0.863  -2.064  1.00  0.00           H  
HETATM   51  H29 UNL     1       2.426   2.192  -0.902  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.542   1.478  -1.796  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.255  -0.236  -1.304  1.00  0.00           H  
HETATM   54  H32 UNL     1       4.069   0.577   1.131  1.00  0.00           H  
HETATM   55  H33 UNL     1       4.491   2.241   0.489  1.00  0.00           H  
HETATM   56  H34 UNL     1       6.454   1.201   1.390  1.00  0.00           H  
HETATM   57  H35 UNL     1       6.284  -0.262   0.311  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.519   1.398  -1.704  1.00  0.00           H  
HETATM   59  H37 UNL     1       7.929   1.245  -0.664  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.154   4.798  -1.603  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   10   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   21   22
CONECT   22   60
END

HMDB0002231
     RDKit          3D
11Z-Eicosenoic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.4655    1.7683   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.5254   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    0.0975   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -0.1635    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189   -0.6183    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    0.4072    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.0080    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.2715    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.7044    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.8271    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.5666    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.4695    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.2286   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.8346   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.5100    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -0.7497    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.6955   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    0.4284   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764    0.4518   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    1.5620   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672    2.2842   -1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    1.7948   -3.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889    2.4293   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143    1.5429   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673    2.3468   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6065   -0.3146   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747    0.7156   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    0.9333   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.7802   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -0.9811   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8004    0.7722    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354   -1.5690    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828   -0.8538    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    0.6525    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    1.3903    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.1660    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.8423    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.2933    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -2.0723    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.9314    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -2.1642    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1838    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.5001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -0.8525    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.4240    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.1878   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.0588   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    0.9841   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.7975    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    0.3835    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.3634    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -0.9926    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -1.5730    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.6872   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.5766   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    1.4101   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.2531   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438   -0.5397   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    0.5853   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    1.8207   -3.8313 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  2  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
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END

Synonyms

Value	Source
(11Z)-Eicosenoic acid	ChEBI
(11Z)-Icosenoic acid	ChEBI
(Z)-Eicos-11-enoic acid	ChEBI
(Z)-Icos-11-enoic acid	ChEBI
(Z)-Icosa-11-enoic acid	ChEBI
11-Eicosenoic acid	ChEBI
11-Icosenoic acid	ChEBI
20:1	ChEBI
cis-11-Eicosenoic acid	ChEBI
cis-Delta(11)-Eicosenoic acid	ChEBI
cis-Gondoic acid	ChEBI
Eicosenoic acid	ChEBI
Gondoic acid	ChEBI
Z-Delta(11)-Eicosensaeure	ChEBI
(11Z)-Eicosenoate	Generator
(11Z)-Icosenoate	Generator
(Z)-Eicos-11-enoate	Generator
(Z)-Icos-11-enoate	Generator
(Z)-Icosa-11-enoate	Generator
11-Eicosenoate	Generator
11-Icosenoate	Generator
cis-11-Eicosenoate	Generator
cis-delta(11)-Eicosenoate	Generator
cis-Δ(11)-eicosenoate	Generator
cis-Δ(11)-eicosenoic acid	Generator
cis-Gondoate	Generator
Eicosenoate	Generator
Gondoate	Generator
Z-Δ(11)-eicosensaeure	Generator
11Z-Eicosenoate	Generator
(11Z)-Icos-11-enoate	HMDB
(11Z)-Icos-11-enoic acid	HMDB
11(Z)-Eicosenoate	HMDB
11(Z)-Eicosenoic acid	HMDB
11-cis-Eicosenoate	HMDB
11-cis-Eicosenoic acid	HMDB
11Z-Eicosenoic acid	HMDB
20:1(N-9)	HMDB
20:1n9	HMDB
cis-11-Icosenoate	HMDB
cis-11-Icosenoic acid	HMDB
FA(20:1(11Z))	HMDB
FA(20:1n9)	HMDB
(11Z)-11-Eicosenoic acid	PhytoBank
(Z)-11-Eicosenoic acid	PhytoBank
cis-delta11-Eicosenoic acid	PhytoBank
cis-Δ11-Eicosenoic acid	PhytoBank

Molecular Formula

C₂₀H₃₈O₂

Average Mass

310.5145

Monoisotopic Mass

310.28718046

IUPAC Name

(11Z)-icos-11-enoic acid

Traditional Name

cis-11-eicosenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-

InChI Key

BITHHVVYSMSWAG-KTKRTIGZSA-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
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

icosenoic acid (CHEBI:32425 )
Unsaturated fatty acids (C16526 )
Monounsaturated fatty acids (C16526 )
Unsaturated fatty acids (LMFA01030085 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	8.4	ALOGPS
logP	7.67	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	17	ChemAxon
Refractivity	96.6 m³·mol⁻¹	ChemAxon
Polarizability	41.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00mk-3900000000-c719ddc966597d00d2c5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00mk-3900000000-c719ddc966597d00d2c5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-350fb3d4ba5a967ba8b5	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g70-9551000000-c82b71c168fb5563f7d4	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, negative	splash10-0006-0090000000-1756232c26bf8fc138c5	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-0006-0290000000-fa5d9f6e60781ae83e2e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-0006-5490000000-0cbb37e5b7ecad5adaaa	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-000y-9650000000-ba5e2b939e8a556b6d1f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-00l2-9410000000-9496a07390108fe35cab	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-05nb-9300000000-b3b200aebba967262b9b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-067j-9200000000-91f2ccafad22a2bb8069	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-067j-9100000000-dbb0d513ad4f77e24d3c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, positive	splash10-067i-9000000000-1b21d5d4d80742618d4c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 32V, positive	splash10-067i-9000000000-d00f7dd8a36d506bf1b5	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, positive	splash10-0aor-9000000000-de7f5670d39d685918e0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 47V, positive	splash10-0ar0-9000000000-509d8fad571b85568099	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-004i-2890000000-dcdc3d85495da91cc6db	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-070e-1920000000-1c2aeaf08cc4ea4f0540	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0197000000-fa25affc2bb6f0cd695b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i03-4691000000-b79f41c0508982a46111	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9850000000-3d2cfec12ab1aec5686b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0029000000-c49b53bb3e3caf9cb042	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1079000000-9504027ae4d5b071c4a0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9240000000-7e3a558d23fc622e0aa2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-0d96115f81e42756fc2f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1059000000-4c31464e6f8ead1139f3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9020000000-90362612fe130589b56d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5397000000-d942974f980afe9a14c5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9561000000-bf355ad19adfba5af8df	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Erythrocyte
Feces
Placenta
Saliva

Tissue Locations

Erythrocyte
Placenta

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

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
MMDBr0028288	CL(10:0/20:1(11Z)/10:0/20:1(11Z))	2-MLCL(10:0/0:0/10:0/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028289	CL(10:0/20:1(11Z)/10:0/20:1(13Z))	2-MLCL(10:0/20:1(13Z)/10:0/0:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028290	CL(10:0/20:1(11Z)/20:1(11Z)/20:1(11Z))	2-MLCL(10:0/0:0/20:1(11Z)/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028291	CL(10:0/20:1(11Z)/20:1(11Z)/20:1(13Z))	2-MLCL(10:0/0:0/20:1(11Z)/20:1(13Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028292	CL(10:0/20:1(11Z)/20:1(11Z)/22:0)	2-MLCL(10:0/0:0/20:1(11Z)/22:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028293	CL(10:0/20:1(11Z)/20:1(11Z)/22:1(11Z))	2-MLCL(10:0/0:0/20:1(11Z)/22:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028294	CL(10:0/20:1(11Z)/20:1(11Z)/22:1(9Z))	2-MLCL(10:0/0:0/20:1(11Z)/22:1(9Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028295	CL(10:0/20:1(11Z)/20:1(13Z)/20:1(11Z))	2-MLCL(10:0/0:0/20:1(13Z)/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028296	CL(10:0/20:1(11Z)/20:1(13Z)/20:1(13Z))	2-MLCL(10:0/0:0/20:1(13Z)/20:1(13Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028297	CL(10:0/20:1(11Z)/20:1(13Z)/22:0)	2-MLCL(10:0/0:0/20:1(13Z)/22:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028298	CL(10:0/20:1(11Z)/20:1(13Z)/22:1(11Z))	2-MLCL(10:0/0:0/20:1(13Z)/22:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028299	CL(10:0/20:1(11Z)/20:1(13Z)/22:1(9Z))	2-MLCL(10:0/0:0/20:1(13Z)/22:1(9Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0028300	CL(10:0/20:1(13Z)/10:0/20:1(11Z))	2-MLCL(10:0/20:1(13Z)/10:0/0:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030011	CL(12:0/20:1(11Z)/12:0/20:1(11Z))	2-MLCL(12:0/0:0/12:0/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030012	CL(12:0/20:1(11Z)/12:0/20:1(13Z))	2-MLCL(12:0/20:1(13Z)/12:0/0:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030013	CL(12:0/20:1(11Z)/20:1(11Z)/20:1(11Z))	2-MLCL(12:0/0:0/20:1(11Z)/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030014	CL(12:0/20:1(11Z)/20:1(11Z)/20:1(13Z))	2-MLCL(12:0/0:0/20:1(11Z)/20:1(13Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030015	CL(12:0/20:1(11Z)/20:1(13Z)/20:1(11Z))	2-MLCL(12:0/0:0/20:1(13Z)/20:1(11Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030016	CL(12:0/20:1(11Z)/20:1(13Z)/20:1(13Z))	2-MLCL(12:0/0:0/20:1(13Z)/20:1(13Z))	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	RHEA	34755880
MMDBr0030017	CL(12:0/20:1(13Z)/12:0/20:1(11Z))	2-MLCL(12:0/20:1(13Z)/12:0/0:0)	Cardiolipin-specific deacylase 1, mitochondrial	Deacylation	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
Bacteria/Eubacteria	Firmicutes	3	Human ; Human feces; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	0.663	0.59	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	1.498	1.213	uM	Adult (>18 years old)	Both	Normal	HMDB	18953024
Human Blood	Detected and Quantified	1.498	1.213	uM	Adult (>18 years old)	Both	Normal	HMDB	21359215
Human Blood	Detected and Quantified	11.722	5.378	uM	Adult (>18 years old)	Female	Normal	HMDB	9368807
Human Erythrocyte	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	22024767
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

External Links

HMDB ID

HMDB0002231

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eicosenoic acid

METLIN ID

6563

PubChem Compound

5282768

PDB ID

Not Available

ChEBI ID

32425

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Deshimaru R, Ishitani K, Makita K, Horiguchi F, Nozawa S: Analysis of fatty acid composition in human bone marrow aspirates. Keio J Med. 2005 Sep;54(3):150-5. doi: 10.2302/kjm.54.150. [PubMed:16237277 ]
Bu B, Ashwood P, Harvey D, King IB, Water JV, Jin LW: Fatty acid compositions of red blood cell phospholipids in children with autism. Prostaglandins Leukot Essent Fatty Acids. 2006 Apr;74(4):215-21. doi: 10.1016/j.plefa.2006.02.001. [PubMed:16581239 ]
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 11Z-Eicosenoic acid (MMDBc0000586)

MOL for #<Metabolite:0x00007fadc80154a0>

3D MOL for #<Metabolite:0x00007fadc80154a0>

3D SDF for #<Metabolite:0x00007fadc80154a0>

3D-SDF for #<Metabolite:0x00007fadc80154a0>

PDB for #<Metabolite:0x00007fadc80154a0>

3D PDB for #<Metabolite:0x00007fadc80154a0>

SMILES for #<Metabolite:0x00007fadc80154a0>

INCHI for #<Metabolite:0x00007fadc80154a0>

Structure for #<Metabolite:0x00007fadc80154a0>

3D Structure for #<Metabolite:0x00007fadc80154a0>