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Showing metabocard for Docosenoic acid (HMDB0302620)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:11:24 UTC
Update Date2021-09-23 19:11:24 UTC
HMDB IDHMDB0302620
Secondary Accession NumbersNone
Metabolite Identification
Common NameDocosenoic acid
DescriptionDocosenoic acid, also known as docosenoate, 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. Docosenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Docosenoic acid can be found in common buckwheat, which makes docosenoic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302620 (Docosenoic acid)


  Mrv1533007131513392D          

 24 23  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
  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
 21 22  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302620 (Docosenoic acid)

HMDB0302620
     RDKit          3D
Docosenoic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.1570    0.0050   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -0.7932   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    0.1199    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.7638   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.2117   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -1.1027   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.3356    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    0.4882   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.2265    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.2671    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9992    2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.8413    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.0233    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.0177    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8367    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.0611   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -0.7556   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.7955   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.2172    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728   -0.4590    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270   -0.3003   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4999    0.5214   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545    1.0681   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    0.6967   -2.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227    1.0778   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390   -0.2249   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055   -0.2295   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   -1.5969   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103   -1.2593    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.4456    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    0.8616    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.3430   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    1.5062    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.8677   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.3021   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -1.8523   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.6514    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -1.1356    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2352    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.2096   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.1493   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.8874    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    1.8569   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.2261    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.4735    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.3050    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.6780    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.6568    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    2.2790    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    1.7864    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.6495   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.4793    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.7451    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.6755    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.2933   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    0.6090    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.8605   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.0246   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.3007   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -2.4135   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.5521    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -0.5414    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -2.0543    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393    0.0756    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927   -0.7988   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046    0.5961   -3.7158 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  3
 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
Download

3D SDF for HMDB0302620 (Docosenoic acid)


  Mrv1533007131513392D          

 24 23  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
  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
 21 22  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302620

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC=CC(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)

> <INCHI_KEY>
ATNNLHXCRAAGJS-UHFFFAOYSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.576

> <EXACT_MASS>
338.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16325391317043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
docos-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302620 (Docosenoic acid)

HMDB0302620
     RDKit          3D
Docosenoic acid
 66 65  0  0  0  0  0  0  0  0999 V2000
    9.1570    0.0050   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -0.7932   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    0.1199    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.7638   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.2117   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -1.1027   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.3356    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    0.4882   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    1.2265    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.2671    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9992    2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.8413    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.0233    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.0177    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.8367    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.0611   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -0.7556   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.7955   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -1.2172    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728   -0.4590    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270   -0.3003   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4999    0.5214   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545    1.0681   -0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    0.6967   -2.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227    1.0778   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390   -0.2249   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055   -0.2295   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   -1.5969   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103   -1.2593    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.4456    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    0.8616    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.3430   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    1.5062    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.8677   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.3021   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -1.8523   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.6514    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -1.1356    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2352    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.2096   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.1493   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.8874    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    1.8569   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.2261    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.4735    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.3050    3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.6780    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.6568    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    2.2790    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    1.7864    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.6495   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.4793    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.7451    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.6755    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.2933   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    0.6090    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.8605   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -0.0246   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.3007   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -2.4135   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -2.5521    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299   -0.5414    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -2.0543    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393    0.0756    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7927   -0.7988   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046    0.5961   -3.7158 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  3
 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
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PDB for HMDB0302620 (Docosenoic acid)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-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
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                                                       
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
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3D PDB for HMDB0302620 (Docosenoic acid)

COMPND    HMDB0302620
HETATM    1  C1  UNL     1       9.157   0.005  -1.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.359  -0.793  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.367   0.120   0.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.410   0.764  -0.551  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.580  -0.212  -1.320  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.729  -1.103  -0.460  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.751  -0.336   0.392  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.792   0.488  -0.382  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.871   1.227   0.549  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.083   0.267   1.406  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.140   0.999   2.337  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.859   1.841   1.610  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.739   1.023   0.677  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.515  -0.018   1.403  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.360  -0.837   0.457  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.329   0.061  -0.249  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.185  -0.756  -1.208  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.950  -1.795  -0.456  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.859  -1.217   0.552  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.973  -0.459   0.007  1.00  0.00           C  
HETATM   21  C21 UNL     1      -8.327  -0.300  -1.241  1.00  0.00           C  
HETATM   22  C22 UNL     1      -9.500   0.521  -1.605  1.00  0.00           C  
HETATM   23  O1  UNL     1     -10.155   1.068  -0.689  1.00  0.00           O  
HETATM   24  O2  UNL     1      -9.883   0.697  -2.908  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.023   1.078  -1.128  1.00  0.00           H  
HETATM   26  H2  UNL     1      10.239  -0.225  -1.103  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.905  -0.229  -2.343  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.825  -1.597  -0.824  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.010  -1.259   0.480  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.766  -0.446   1.147  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.942   0.862   0.991  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.007   1.343  -1.292  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.818   1.506   0.011  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.264  -0.868  -1.898  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.964   0.302  -2.116  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.250  -1.852  -1.099  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.410  -1.651   0.222  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.154  -1.136   0.924  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.264   0.235   1.181  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.260   1.210  -1.077  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.121  -0.149  -1.030  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.529   1.887   1.179  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.136   1.857  -0.013  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.827  -0.226   2.102  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.602  -0.474   0.772  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.377   0.305   3.019  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.757   1.678   2.960  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.427   2.657   1.031  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.540   2.279   2.369  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.477   1.786   0.284  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.201   0.649  -0.214  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.154   0.479   2.177  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.871  -0.745   1.952  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.854  -1.676   0.996  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.653  -1.293  -0.300  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.926   0.609   0.497  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.794   0.861  -0.828  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.801  -0.025  -1.748  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.501  -1.301  -1.931  1.00  0.00           H  
HETATM   60  H36 UNL     1      -6.546  -2.413  -1.224  1.00  0.00           H  
HETATM   61  H37 UNL     1      -5.261  -2.552   0.003  1.00  0.00           H  
HETATM   62  H38 UNL     1      -6.330  -0.541   1.282  1.00  0.00           H  
HETATM   63  H39 UNL     1      -7.229  -2.054   1.241  1.00  0.00           H  
HETATM   64  H40 UNL     1      -8.639   0.076   0.736  1.00  0.00           H  
HETATM   65  H41 UNL     1      -7.793  -0.799  -2.026  1.00  0.00           H  
HETATM   66  H42 UNL     1      -9.305   0.596  -3.716  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
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SMILES for HMDB0302620 (Docosenoic acid)

CCCCCCCCCCCCCCCCCCCC=CC(O)=O
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INCHI for HMDB0302620 (Docosenoic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Docos-2-enoateGenerator
DocosenoateGenerator
Chemical FormulaC22H42O2
Average Molecular Weight338.576
Monoisotopic Molecular Weight338.318480592
IUPAC Namedocos-2-enoic acid
Traditional Namedocos-2-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC=CC(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)
InChI KeyATNNLHXCRAAGJS-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.22ALOGPS
logP8.92ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity105.78 m³·mol⁻¹ChemAxon
Polarizability46.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+199.10732859911
AllCCS[M+H-H2O]+196.5432859911
AllCCS[M+Na]+202.15932859911
AllCCS[M+NH4]+201.47832859911
AllCCS[M-H]-192.65432859911
AllCCS[M+Na-2H]-194.71232859911
AllCCS[M+HCOO]-197.13732859911
DeepCCS[M+H]+186.75430932474
DeepCCS[M-H]-182.73430932474
DeepCCS[M-2H]-219.56830932474
DeepCCS[M+Na]+195.62830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 10V, Positive-QTOFsplash10-0079-0029000000-66dc89ab9ae256659acd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 20V, Positive-QTOFsplash10-004l-2392000000-500c7a47acd9a413b0292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 40V, Positive-QTOFsplash10-0fbc-6890000000-04c979da96f35efc77922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 10V, Negative-QTOFsplash10-000i-0019000000-f7a5b89ad2f1ae0900f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 20V, Negative-QTOFsplash10-000l-1059000000-a9046502d66b6e8ec0972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 40V, Negative-QTOFsplash10-0006-9251000000-29eaefde790d499dd6862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 10V, Positive-QTOFsplash10-0079-1029000000-6362c93a673e1b10f14f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 20V, Positive-QTOFsplash10-00di-9366000000-4162ef1bc34d57b189722021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 40V, Positive-QTOFsplash10-0a4l-9100000000-8f72b2e1c056f4685cf32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 10V, Negative-QTOFsplash10-000i-0019000000-16541ddd89463c3423a32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 20V, Negative-QTOFsplash10-00kr-0019000000-19aa8e3a149e88d409742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Docosenoic acid 40V, Negative-QTOFsplash10-00kf-9132000000-d06febfb9f48004025c32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005433
KNApSAcK IDNot Available
Chemspider ID23253570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3032811
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available