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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:35:24 UTC

Update Date

2021-09-23 16:35:24 UTC

HMDB ID

HMDB0302285

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Docosenic acid

Description

Docosenic acid, also known as docosenate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Docosenic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Docosenic acid can be found in peanut, which makes docosenic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007301516512D          

 26 25  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0302285
     RDKit          3D
Docosenic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.8187   -1.7380   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253   -1.0439   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    0.3069   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.3815   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -0.0805   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.1252    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.6205   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.3801   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.8373    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.6029    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.8455    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.1125    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.3467    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.5554    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.9882    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.1701    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.3862    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.5633    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    0.7256   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819   -0.6984   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -1.3478   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -2.7559   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421   -3.3531   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -3.4636   -2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -2.6005   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -2.1471   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   -1.0843    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -1.7538   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299   -0.9667   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909    0.7710   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    0.9856   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.4555   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.2469   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -1.1793   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    0.4637    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.1947    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.3107    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.7284   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.2954   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.8772   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7417   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.8968    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.2742    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.9338    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.2672    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.3915    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.2433    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.8735    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2217    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.7474    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.6164   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.1320    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.0676    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    2.6113    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.3467   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    3.2658    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    1.8018    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.7743   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.3161    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    1.1889    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    2.6192    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512    1.0461   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    0.8456   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.2414    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -0.8760   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -3.9969   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
M  END


  Mrv1533007301516512D          

 26 25  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302285

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCCCCC)=C(\[H])C(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/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+

> <INCHI_KEY>
ATNNLHXCRAAGJS-QZQOTICOSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.576

> <EXACT_MASS>
338.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.163253913170486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-docos-2-enoic acid

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
8.921818257333333

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.78289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-docos-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302285
     RDKit          3D
Docosenic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.8187   -1.7380   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253   -1.0439   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    0.3069   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.3815   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -0.0805   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.1252    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.6205   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.3801   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.8373    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.6029    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.8455    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.1125    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.3467    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.5554    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.9882    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.1701    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.3862    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.5633    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    0.7256   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819   -0.6984   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -1.3478   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -2.7559   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421   -3.3531   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -3.4636   -2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -2.6005   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -2.1471   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   -1.0843    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -1.7538   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299   -0.9667   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909    0.7710   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    0.9856   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.4555   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.2469   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -1.1793   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    0.4637    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.1947    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.3107    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.7284   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.2954   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.8772   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7417   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.8968    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.2742    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.9338    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.2672    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.3915    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.2433    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.8735    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2217    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.7474    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.6164   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.1320    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.0676    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    2.6113    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.3467   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    3.2658    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    1.8018    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.7743   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.3161    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    1.1889    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    2.6192    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512    1.0461   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    0.8456   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.2414    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -0.8760   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -3.9969   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      43.820  12.979   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      45.154  10.669   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      41.153  12.979   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      42.486   9.129   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0302285
HETATM    1  C1  UNL     1       8.819  -1.738  -0.670  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.625  -1.044  -1.964  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.008   0.307  -1.958  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.605   0.382  -1.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.341  -0.080  -0.148  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.865   0.125   0.250  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.948  -0.620  -0.649  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.518  -0.380  -0.248  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.263  -0.837   1.150  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.801  -0.603   1.505  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.454   0.846   1.409  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.984   1.113   1.776  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.869   0.347   0.826  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.349   0.555   1.106  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.750   1.988   0.987  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.210   2.170   1.274  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.045   1.386   0.312  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.533   1.563   0.577  1.00  0.00           C  
HETATM   19  C19 UNL     1      -8.277   0.726  -0.456  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.882  -0.698  -0.306  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.320  -1.348  -1.291  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.937  -2.756  -1.119  1.00  0.00           C  
HETATM   23  O1  UNL     1      -7.142  -3.353  -0.031  1.00  0.00           O  
HETATM   24  O2  UNL     1      -6.341  -3.464  -2.146  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.161  -2.601  -0.580  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.891  -2.147  -0.696  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.730  -1.084   0.226  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.066  -1.754  -2.642  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.630  -0.967  -2.483  1.00  0.00           H  
HETATM   30  H6  UNL     1       8.091   0.771  -3.000  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.623   0.986  -1.283  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.242   1.455  -1.660  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.018  -0.247  -2.286  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.495  -1.179  -0.092  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.941   0.464   0.582  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.610   1.195   0.332  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.813  -0.311   1.267  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.112  -1.728  -0.619  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.024  -0.295  -1.721  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.801  -0.877  -0.953  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.384   0.742  -0.322  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.512  -1.897   1.248  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.926  -0.274   1.842  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.613  -0.934   2.534  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.231  -1.267   0.821  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.161   1.392   2.078  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.557   1.243   0.355  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.199   0.874   2.838  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.131   2.222   1.617  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.686  -0.747   1.002  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.590   0.616  -0.201  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.532   0.132   2.114  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.865  -0.068   0.330  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.113   2.611   1.669  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.475   2.347  -0.042  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.437   3.266   1.236  1.00  0.00           H  
HETATM   57  H33 UNL     1      -5.373   1.802   2.319  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.856   1.774  -0.711  1.00  0.00           H  
HETATM   59  H35 UNL     1      -5.823   0.316   0.300  1.00  0.00           H  
HETATM   60  H36 UNL     1      -7.834   1.189   1.566  1.00  0.00           H  
HETATM   61  H37 UNL     1      -7.842   2.619   0.497  1.00  0.00           H  
HETATM   62  H38 UNL     1      -8.051   1.046  -1.472  1.00  0.00           H  
HETATM   63  H39 UNL     1      -9.382   0.846  -0.320  1.00  0.00           H  
HETATM   64  H40 UNL     1      -8.049  -1.241   0.630  1.00  0.00           H  
HETATM   65  H41 UNL     1      -7.125  -0.876  -2.241  1.00  0.00           H  
HETATM   66  H42 UNL     1      -6.878  -3.997  -2.826  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   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   21   64
CONECT   21   22   65
CONECT   22   23   23   24
CONECT   24   66
END

HMDB0302285
     RDKit          3D
Docosenic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    8.8187   -1.7380   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253   -1.0439   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    0.3069   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.3815   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -0.0805   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.1252    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.6205   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.3801   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.8373    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.6029    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.8455    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.1125    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.3467    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.5554    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.9882    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    2.1701    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.3862    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.5633    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    0.7256   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819   -0.6984   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -1.3478   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -2.7559   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421   -3.3531   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -3.4636   -2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605   -2.6005   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -2.1471   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   -1.0843    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661   -1.7538   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299   -0.9667   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0909    0.7710   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    0.9856   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.4555   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.2469   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -1.1793   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    0.4637    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.1947    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.3107    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -1.7284   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.2954   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.8772   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7417   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.8968    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.2742    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.9338    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.2672    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.3915    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.2433    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.8735    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    2.2217    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.7474    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.6164   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.1320    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.0676    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    2.6113    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    2.3467   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    3.2658    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    1.8018    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.7743   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    0.3161    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8345    1.1889    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    2.6192    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0512    1.0461   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    0.8456   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491   -1.2414    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -0.8760   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776   -3.9969   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 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
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 24 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-Docos-2-enoate	Generator
Docosenate	Generator

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.576

Monoisotopic Molecular Weight

338.318480592

IUPAC Name

(2E)-docos-2-enoic acid

Traditional Name

(2E)-docos-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCCCCCCC)=C(\[H])C(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/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+

InChI Key

ATNNLHXCRAAGJS-QZQOTICOSA-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302285)

Food

Nut

Peanut (FooDB: FOOD00016)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.22	ALOGPS
logP	8.92	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	5.03	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	105.78 m³·mol⁻¹	ChemAxon
Polarizability	46.16 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	199.107	32859911
AllCCS	[M+H-H2O]+	196.54	32859911
AllCCS	[M+Na]+	202.159	32859911
AllCCS	[M+NH4]+	201.478	32859911
AllCCS	[M-H]-	192.654	32859911
AllCCS	[M+Na-2H]-	194.712	32859911
AllCCS	[M+HCOO]-	197.137	32859911
DeepCCS	[M+H]+	193.946	30932474
DeepCCS	[M-H]-	191.396	30932474
DeepCCS	[M-2H]-	224.599	30932474
DeepCCS	[M+Na]+	200.894	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	30.8813 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3756.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	911.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	340.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	518.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1305.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1238.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2883.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	787.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2387.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1072.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	685.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	966.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	787.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 10V, Positive-QTOF	splash10-0079-0029000000-66dc89ab9ae256659acd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 20V, Positive-QTOF	splash10-004l-2392000000-500c7a47acd9a413b029	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 40V, Positive-QTOF	splash10-0fbc-6890000000-04c979da96f35efc7792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 10V, Negative-QTOF	splash10-000i-0019000000-f7a5b89ad2f1ae0900f8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 20V, Negative-QTOF	splash10-000l-1059000000-a9046502d66b6e8ec097	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 40V, Negative-QTOF	splash10-0006-9251000000-29eaefde790d499dd686	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 10V, Positive-QTOF	splash10-0079-1039000000-f30c3570f180e8524971	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 20V, Positive-QTOF	splash10-05fr-9455000000-2dd8254a115cf9cff669	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-a67b9296250055526864	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 10V, Negative-QTOF	splash10-000i-0019000000-908f215618b187151fb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 20V, Negative-QTOF	splash10-000i-0019000000-22bedb8159e5e6dcd74a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosenic acid 40V, Negative-QTOF	splash10-0gb9-4249000000-a39c5f9b7d8ed233f20e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004026

KNApSAcK ID

Not Available

Chemspider ID

4938927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Docosenic acid (HMDB0302285)

MOL for HMDB0302285 (Docosenic acid)

3D MOL for HMDB0302285 (Docosenic acid)

3D SDF for HMDB0302285 (Docosenic acid)

3D-SDF for HMDB0302285 (Docosenic acid)

PDB for HMDB0302285 (Docosenic acid)

3D PDB for HMDB0302285 (Docosenic acid)

SMILES for HMDB0302285 (Docosenic acid)

INCHI for HMDB0302285 (Docosenic acid)

Structure for HMDB0302285 (Docosenic acid)

3D Structure for HMDB0302285 (Docosenic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra