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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:38:53 UTC

Update Date

2021-09-24 12:38:53 UTC

HMDB ID

HMDB0304818

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5Z,13Z-Docosadienoic acid

Description

(6Z,13Z)-docosa-6,13-dienoic acid 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. Based on a literature review very few articles have been published on (6Z,13Z)-docosa-6,13-dienoic acid.

Structure

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

HMDB0304818
     RDKit          3D
5Z,13Z-Docosadienoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.6270   -1.6829   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -0.6066   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.2196   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.8132    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    0.2278    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.5185    2.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.4008    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -0.4117    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.6283    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0808    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.8101    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.0296    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.8618    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.4254   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    2.2236   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.9859   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    0.8452   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.0326   -2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -0.5286   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.4909   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -1.9997    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -1.5959    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -2.9109    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -2.3192    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -1.1801   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -2.2957   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -0.1411   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    0.1824    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -1.7723    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -1.8988   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.4222   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.6075   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    1.5978    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    1.3496    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0893    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -0.4027    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -0.8671    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.3694    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.8220    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.2144    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.8676    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.2732    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    0.3752    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -0.9612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.7199    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    1.1595   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.4455    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.7981   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7092    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    0.3033    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    0.6232   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    2.1696   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    3.1020   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    2.6859   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    0.1677   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    1.2867   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    0.6938   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -0.8172   -3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -1.0136   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    0.3073   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.3985   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0671   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -2.8312    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 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


  Mrv1652304032019092D          

 24 23  0  0  0  0            999 V2000
    9.1505   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304818

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(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/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-

> <INCHI_KEY>
ILJOFPXBYTXXCP-PWTUJKELSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22167653453158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
8.200151454333335

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
106.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304818
     RDKit          3D
5Z,13Z-Docosadienoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.6270   -1.6829   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -0.6066   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.2196   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.8132    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    0.2278    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.5185    2.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.4008    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -0.4117    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.6283    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0808    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.8101    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.0296    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.8618    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.4254   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    2.2236   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.9859   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    0.8452   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.0326   -2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -0.5286   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.4909   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -1.9997    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -1.5959    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -2.9109    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -2.3192    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -1.1801   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -2.2957   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -0.1411   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    0.1824    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -1.7723    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -1.8988   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.4222   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.6075   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    1.5978    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    1.3496    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0893    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -0.4027    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -0.8671    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.3694    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.8220    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.2144    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.8676    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.2732    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    0.3752    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -0.9612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.7199    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    1.1595   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.4455    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.7981   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7092    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    0.3033    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    0.6232   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    2.1696   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    3.1020   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    2.6859   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    0.1677   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    1.2867   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    0.6938   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -0.8172   -3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -1.0136   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    0.3073   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.3985   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0671   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -2.8312    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 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                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      17.081  -0.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.415   0.374   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.706  -0.465   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.415   1.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.747   0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.413  -0.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.122   0.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.876  -0.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.336  -0.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.090   0.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.799  -0.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.465   0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.093  -0.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.759   0.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.468  -0.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.928  -0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.318   0.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.610  -0.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.901   0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.147  -0.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.439   0.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.772  -0.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.064   0.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.355  -0.326   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    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                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0304818
HETATM    1  C1  UNL     1       8.627  -1.683  -0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.557  -0.607  -0.303  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.177  -1.220  -0.218  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.101  -0.166  -0.239  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.168   0.813   0.879  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.060   0.228   2.238  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.800  -0.518   2.517  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.574   0.401   2.365  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.408  -0.412   2.659  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.438  -0.628   1.811  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.398  -0.081   0.454  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.826   0.810   0.265  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.074   0.030   0.487  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.311   0.862   0.334  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.357   1.425  -1.075  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.571   2.224  -1.281  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.498   1.986  -2.161  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.460   0.845  -3.100  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.707   0.033  -2.921  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.820  -0.529  -1.546  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.730  -1.491  -1.207  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.927  -2.000   0.180  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.903  -1.596   0.849  1.00  0.00           O  
HETATM   24  O2  UNL     1      -5.048  -2.911   0.740  1.00  0.00           O  
HETATM   25  H1  UNL     1       8.531  -2.319   0.610  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.608  -1.180  -0.249  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.487  -2.296  -1.193  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.619  -0.141  -1.328  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.744   0.182   0.426  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.074  -1.772   0.744  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.083  -1.899  -1.083  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.278   0.422  -1.189  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.093  -0.607  -0.384  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.405   1.598   0.700  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.145   1.350   0.818  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.115   1.089   2.967  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.933  -0.403   2.491  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.761  -0.867   3.568  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.614  -1.369   1.863  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.657   0.822   1.369  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.664   1.214   3.127  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.347  -0.868   3.656  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.403  -1.273   2.153  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.300   0.375   0.074  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.203  -0.961  -0.245  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.782   1.720   0.879  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.827   1.159  -0.812  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.118  -0.445   1.491  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.082  -0.798  -0.263  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.289   1.709   1.086  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.235   0.303   0.573  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.170   0.623  -1.783  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.479   2.170  -1.129  1.00  0.00           H  
HETATM   54  H30 UNL     1      -4.687   3.102  -0.615  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.391   2.686  -2.221  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.611   0.168  -2.928  1.00  0.00           H  
HETATM   57  H33 UNL     1      -5.406   1.287  -4.138  1.00  0.00           H  
HETATM   58  H34 UNL     1      -7.583   0.694  -3.156  1.00  0.00           H  
HETATM   59  H35 UNL     1      -6.715  -0.817  -3.658  1.00  0.00           H  
HETATM   60  H36 UNL     1      -7.813  -1.014  -1.399  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.815   0.307  -0.785  1.00  0.00           H  
HETATM   62  H38 UNL     1      -5.790  -2.398  -1.868  1.00  0.00           H  
HETATM   63  H39 UNL     1      -4.728  -1.067  -1.328  1.00  0.00           H  
HETATM   64  H40 UNL     1      -4.814  -2.831   1.716  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   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   17   54
CONECT   17   18   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

HMDB0304818
     RDKit          3D
5Z,13Z-Docosadienoic acid
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.6270   -1.6829   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -0.6066   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.2196   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.1659   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.8132    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    0.2278    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.5185    2.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.4008    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -0.4117    2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.6283    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0808    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.8101    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.0296    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.8618    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.4254   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    2.2236   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    1.9859   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    0.8452   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069    0.0326   -2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -0.5286   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -1.4909   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -1.9997    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -1.5959    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -2.9109    0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -2.3192    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -1.1801   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -2.2957   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195   -0.1411   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    0.1824    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -1.7723    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -1.8988   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.4222   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.6075   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    1.5978    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    1.3496    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0893    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -0.4027    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -0.8671    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.3694    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.8220    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.2144    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.8676    3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -1.2732    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    0.3752    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -0.9612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.7199    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    1.1595   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -0.4455    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.7981   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    1.7092    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    0.3033    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    0.6232   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    2.1696   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    3.1020   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914    2.6859   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    0.1677   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    1.2867   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    0.6938   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -0.8172   -3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130   -1.0136   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    0.3073   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.3985   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0671   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -2.8312    1.7155 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
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  1 25  1  0
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 24 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6Z,13Z)-Docosa-6,13-dienoate	Generator
5Z,13Z-Docosadienoate	Generator

Chemical Formula

C₂₂H₄₀O₂

Average Molecular Weight

336.56

Monoisotopic Molecular Weight

336.302830528

IUPAC Name

(6Z,13Z)-docosa-6,13-dienoic acid

Traditional Name

(6Z,13Z)-docosa-6,13-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCC\C=C/CCCCC(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/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-

InChI Key

ILJOFPXBYTXXCP-PWTUJKELSA-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

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	8.56	ALOGPS
logP	8.2	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.89	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	44.22 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]+	195.474	32859911
AllCCS	[M+H-H2O]+	192.866	32859911
AllCCS	[M+Na]+	198.575	32859911
AllCCS	[M+NH4]+	197.884	32859911
AllCCS	[M-H]-	194.327	32859911
AllCCS	[M+Na-2H]-	196.749	32859911
AllCCS	[M+HCOO]-	199.57	32859911
DeepCCS	[M+H]+	192.603	30932474
DeepCCS	[M-H]-	190.064	30932474
DeepCCS	[M-2H]-	223.255	30932474
DeepCCS	[M+Na]+	198.946	30932474

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 - 5Z,13Z-Docosadienoic acid 10V, Positive-QTOF	splash10-014i-0019000000-a3cf08f0c9d01e771488	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 20V, Positive-QTOF	splash10-016u-4594000000-d3dff7104bad742b0450	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 40V, Positive-QTOF	splash10-054o-7970000000-b14f9533eed6fbeddea6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 10V, Negative-QTOF	splash10-000i-0019000000-7d55420d63317daf854d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 20V, Negative-QTOF	splash10-00ku-1039000000-0f578d0228adb9009c04	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 40V, Negative-QTOF	splash10-052f-9131000000-d7a4163bfd1c1604d6d0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 10V, Positive-QTOF	splash10-00kr-1019000000-a313ed5b900904041eab	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 20V, Positive-QTOF	splash10-014r-8559000000-6c4be64e1b448d9dec1e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 40V, Positive-QTOF	splash10-0apm-9200000000-1c4144c613be09334f40	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 10V, Negative-QTOF	splash10-000i-0009000000-e13f43d3a2b55c6a9edf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 20V, Negative-QTOF	splash10-00kr-1009000000-78b8659949779603536e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z,13Z-Docosadienoic acid 40V, Negative-QTOF	splash10-0006-9111000000-f90de72ac52f73578249	2021-10-22	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

FDB098409

KNApSAcK ID

Not Available

Chemspider ID

75319904

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 5Z,13Z-Docosadienoic acid (HMDB0304818)

MOL for HMDB0304818 (5Z,13Z-Docosadienoic acid)

3D MOL for HMDB0304818 (5Z,13Z-Docosadienoic acid)

3D SDF for HMDB0304818 (5Z,13Z-Docosadienoic acid)

3D-SDF for HMDB0304818 (5Z,13Z-Docosadienoic acid)

PDB for HMDB0304818 (5Z,13Z-Docosadienoic acid)

3D PDB for HMDB0304818 (5Z,13Z-Docosadienoic acid)

SMILES for HMDB0304818 (5Z,13Z-Docosadienoic acid)

INCHI for HMDB0304818 (5Z,13Z-Docosadienoic acid)

Structure for HMDB0304818 (5Z,13Z-Docosadienoic acid)

3D Structure for HMDB0304818 (5Z,13Z-Docosadienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra