MiMeDB: Showing metabocard for Docosadienoate (22:2n6) (MMDBc0000687)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:44 UTC

Update Date

2024-04-30 19:33:32 UTC

Metabolite ID

MMDBc0000687

Metabolite Identification

Common Name

Docosadienoate (22:2n6)

Description

(13Z,16Z)-Docosadienoic acid, also known as docosadienoate or C22:2N-6,9, 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. (13Z,16Z)-Docosadienoic acid is a very hydrophobic molecule that is practically insoluble (in water) and is relatively neutral. (13Z,16Z)-Docosadienoic acid can be found in feces.

Structure

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

HMDB0061714
     RDKit          3D
Docosadienoate (22:2n6)
 64 63  0  0  0  0  0  0  0  0999 V2000
   -9.4865    1.6769    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    0.9440   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547    1.7301   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.0912   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.3261   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -0.7761   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -1.1095   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.0911    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.3043    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    0.5680    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.9190    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.6063   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.8510   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9534   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -2.3535   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -2.4071   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.5193   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -1.6541   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.0221   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    0.4219   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    1.0590    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.5362    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    3.0704    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.2853    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3376    0.9949   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188    2.6386   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2704    1.8258    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871    0.9183   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -0.0701   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    1.9343    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    2.7341   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.6813   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.0885   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.9287   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2185    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.8204   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.4498   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.2003    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.0334    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.4562    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.0867    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.7833   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.0904    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.9617   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    1.1735    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.4634   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.1596    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.2601   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.5391   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.7068    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -2.9937   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0294   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -3.4510   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.4597   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -1.7227    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479   -1.2979   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -2.7717   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334   -1.3069   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -1.5904    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.6560    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    0.9316   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    0.6669    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.9205    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.3026    1.7619 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  2  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  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
  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
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
M  END


  Mrv1652305052017402D          

 24 23  0  0  0  0            999 V2000
 9996.5082 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2230 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9379 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6529 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3678 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0835 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9085 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6220 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3377 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1627 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8783 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5940 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3076 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0253 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.7390 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7934 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0786 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3635 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6486 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9338 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2190 9998.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5019 9998.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7870 9998.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5019 9999.4117    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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>
MMDBc0000687

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-

> <INCHI_KEY>
HVGRZDASOHMCSK-HZJYTTRNSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20848976705805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,16Z)-docosa-13,16-dienoic acid

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
8.200151454333335

> <ALOGPS_LOGS>
-7.08

> <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>
106.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,16-docosadienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061714
     RDKit          3D
Docosadienoate (22:2n6)
 64 63  0  0  0  0  0  0  0  0999 V2000
   -9.4865    1.6769    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    0.9440   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547    1.7301   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.0912   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.3261   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -0.7761   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -1.1095   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.0911    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.3043    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    0.5680    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.9190    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.6063   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.8510   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9534   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -2.3535   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -2.4071   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.5193   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -1.6541   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.0221   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    0.4219   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    1.0590    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.5362    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    3.0704    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.2853    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3376    0.9949   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188    2.6386   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2704    1.8258    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871    0.9183   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -0.0701   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    1.9343    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    2.7341   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.6813   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.0885   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.9287   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2185    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.8204   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.4498   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.2003    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.0334    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.4562    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.0867    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.7833   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.0904    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.9617   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    1.1735    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.4634   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.1596    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.2601   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.5391   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.7068    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -2.9937   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0294   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -3.4510   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.4597   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -1.7227    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479   -1.2979   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -2.7717   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334   -1.3069   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -1.5904    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.6560    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    0.9316   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    0.6669    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.9205    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.3026    1.7619 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  2  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  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
  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
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
M  END

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0    8660.1498663.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.4838664.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.8178663.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.1528664.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.4878663.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.8238664.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.3638664.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.6948663.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8671.0308664.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8672.5708664.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8673.9068663.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.2428664.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.5748663.259   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8677.9148664.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8679.2468663.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.8148664.027   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8657.4808663.259   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8656.1458664.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8654.8118663.259   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8653.4768664.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8652.1428663.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8650.8048664.027   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8649.4698663.259   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8650.8048665.569   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    HMDB0061714
HETATM    1  C1  UNL     1      -9.487   1.677   0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.277   0.944  -0.555  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.055   1.730  -0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.828   1.091  -0.764  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.583  -0.326  -0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.352  -0.776  -0.828  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.288  -1.110  -0.145  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.161  -1.091   1.266  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.248  -0.304   2.027  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.372   0.568   1.650  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.164   0.919   0.245  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.239   0.606  -0.245  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.601  -0.851  -0.135  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.039  -0.953  -0.671  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.541  -2.353  -0.625  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.944  -2.407  -1.169  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.899  -1.519  -0.341  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.243  -1.654  -0.948  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.416  -1.022  -0.334  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.517   0.422  -0.119  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.592   1.059   0.858  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.890   2.536   0.943  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.796   3.070   0.263  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.122   3.285   1.806  1.00  0.00           O  
HETATM   25  H1  UNL     1     -10.338   0.995  -0.055  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.619   2.639  -0.493  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.270   1.826   1.111  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.387   0.918  -1.658  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.241  -0.070  -0.105  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.932   1.934   0.853  1.00  0.00           H  
HETATM   31  H7  UNL     1      -7.136   2.734  -0.720  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.941   1.681  -0.400  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.775   1.088  -1.871  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.476  -0.929  -0.529  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.656  -0.218   0.856  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.369  -0.820  -1.944  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.443  -1.450  -0.797  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.924  -2.200   1.576  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.194  -1.033   1.754  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.284  -0.456   3.148  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.735   1.087   2.430  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.956   0.783  -0.463  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.118   2.090   0.285  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.367   0.962  -1.288  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.997   1.174   0.352  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.056  -1.463  -0.763  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.602  -1.160   0.926  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.633  -0.260  -0.007  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.050  -0.539  -1.688  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.583  -2.707   0.436  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.868  -2.994  -1.210  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.962  -2.029  -2.208  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.302  -3.451  -1.166  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.546  -0.460  -0.553  1.00  0.00           H  
HETATM   55  H31 UNL     1       4.866  -1.723   0.713  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.148  -1.298  -2.025  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.407  -2.772  -1.103  1.00  0.00           H  
HETATM   58  H34 UNL     1       8.333  -1.307  -0.960  1.00  0.00           H  
HETATM   59  H35 UNL     1       7.668  -1.590   0.639  1.00  0.00           H  
HETATM   60  H36 UNL     1       8.575   0.656   0.212  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.426   0.932  -1.133  1.00  0.00           H  
HETATM   62  H38 UNL     1       6.814   0.667   1.883  1.00  0.00           H  
HETATM   63  H39 UNL     1       5.552   0.921   0.635  1.00  0.00           H  
HETATM   64  H40 UNL     1       6.128   4.303   1.762  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    7   36
CONECT    7    8   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   60   61
CONECT   21   22   62   63
CONECT   22   23   23   24
CONECT   24   64
END

HMDB0061714
     RDKit          3D
Docosadienoate (22:2n6)
 64 63  0  0  0  0  0  0  0  0999 V2000
   -9.4865    1.6769    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2774    0.9440   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547    1.7301   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283    1.0912   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -0.3261   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -0.7761   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -1.1095   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.0911    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.3043    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    0.5680    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.9190    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    0.6063   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.8510   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -0.9534   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -2.3535   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -2.4071   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -1.5193   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -1.6541   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.0221   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    0.4219   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    1.0590    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.5362    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    3.0704    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.2853    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3376    0.9949   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6188    2.6386   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2704    1.8258    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871    0.9183   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415   -0.0701   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    1.9343    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359    2.7341   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    1.6813   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    1.0885   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -0.9287   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2185    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.8204   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.4498   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.2003    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.0334    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.4562    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.0867    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    0.7833   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.0904    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.9617   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    1.1735    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.4634   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.1596    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.2601   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.5391   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.7068    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -2.9937   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.0294   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -3.4510   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.4597   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -1.7227    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479   -1.2979   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -2.7717   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334   -1.3069   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -1.5904    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.6560    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    0.9316   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    0.6669    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.9205    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.3026    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

Synonyms

Value	Source
(13Z,16Z)-Docosa-13,16-dienoic acid	ChEBI
13Z,16Z-Docosadienoic acid	ChEBI
C22:2N-6,9	ChEBI
cis-13,16 Docosadienoic acid	ChEBI
(13Z,16Z)-Docosa-13,16-dienoate	Generator
13Z,16Z-Docosadienoate	Generator
cis-13,16 Docosadienoate	Generator
(13Z,16Z)-Docosadienoate	Generator
(13Z,16Z)-13,16-Docosadienoate	HMDB
(13Z,16Z)-13,16-Docosadienoic acid	HMDB
(13Z,16Z)-Docosadienoic acid	HMDB
Docosadienoate	HMDB
Docosadienoic acid	HMDB
FA(22:2(13Z,16Z))	HMDB
FA(22:2n6)	HMDB
all-cis-13,16-Docosadienoate	HMDB
all-cis-13,16-Docosadienoic acid	HMDB
cis-13,cis-16-Docosadienoate	HMDB
cis-13,cis-16-Docosadienoic acid	HMDB

Molecular Formula

C₂₂H₄₀O₂

Average Mass

336.56

Monoisotopic Mass

336.302830528

IUPAC Name

(13Z,16Z)-docosa-13,16-dienoic acid

Traditional Name

13,16-docosadienoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-

InChI Key

HVGRZDASOHMCSK-HZJYTTRNSA-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

docosadienoic acid (CHEBI:75117 )
Unsaturated fatty acids (C16533 )
Docosanoids (C16533 )
Polyunsaturated fatty acids (C16533 )
Unsaturated fatty acids (LMFA01030405 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.8e-05 g/L	ALOGPS
logP	8.54	ALOGPS
logP	8.2	ChemAxon
logS	-7.1	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	106.92 m³·mol⁻¹	ChemAxon
Polarizability	44.21 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	splash10-0f96-9880000000-ce9c4c0dd6a59a04ea3e	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fkc-9663000000-d8ffd9f0c4572ba9306a	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	splash10-014i-0019000000-b16628e7a9d44a0b33a2	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00uf-5594000000-7f184cef096501e49df1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9870000000-70e24b488e2390b90337	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0019000000-7d55420d63317daf854d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-1039000000-0f578d0228adb9009c04	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9130000000-b28019651a5671beaba3	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-538f3430eca5fe36db6d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1009000000-4551ec53f45855bf3829	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9111000000-22d1808a045e6b9787e7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-3119000000-16d9b47111816da27451	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9526000000-32526f5bc1c21b10d05c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-9100000000-d9962955edd72bd173ac	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Placenta

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0009303	Docosadienoate (22:2n6)	13Z,16Z-Docosadienoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0009304	13Z,16Z-Docosadienoyl Coenzyme A	Docosadienoate (22:2n6)	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0010003	Docosadienoate (22:2n6)	13Z,16Z-Docosadienoyl Coenzyme A	Not Available	VMH	30371894
MMDBr0010220	Cholest-5-En-3Beta-Yl (13Z,16Z-Docosadienoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894
MMDBr0010257	Cholest-5-En-3Beta-Yl (13Z,16Z-Docosadienoate)	Cholesterol	carboxyl ester lipase	VMH; KEGG	30371894

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	Bacteroidetes	1	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	5	Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human feces; Human saliva; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
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

External Links

HMDB ID

HMDB0061714

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4471979

KEGG Compound ID

C16533

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312554

PDB ID

Not Available

ChEBI ID

75117

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Docosadienoate (22:2n6) (MMDBc0000687)

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