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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:25 UTC

Update Date

2021-09-26 23:03:37 UTC

HMDB ID

HMDB0251558

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid

Description

6217-54-5 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. 6217-54-5 is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (4e,7e,10z,13e,16e,19e)-docosa-4,7,10,13,16,19-hexaenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251558
     RDKit          3D
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3738    2.2809    2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475    0.8197    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2828    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -0.1628   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.2882   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    0.1998   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.5021    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.9469   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.2206   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.2315   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -1.5035   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9485   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.0091   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.5619   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.0522   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.7199   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.9500   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -0.3365   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2935    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    0.8997    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.6900    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    1.3113    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5761    1.2519    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    1.9551    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132    2.2374    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324    2.7323    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    2.7403    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2696    3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.7910    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747    0.2573    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5126   -0.5336   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    0.2333   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.3804   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.2967   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0026    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -2.4729   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -2.3770    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -3.2425   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.1948   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -0.9315   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.5848   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.3248   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.4065   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4634   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.6634   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.0383    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.1491    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.6402   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -2.0771   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.4393   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.3713    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.9630    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388    0.4258    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -0.3955    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    1.2298   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    2.9468    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 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
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv1652305171808112D          

 24 23  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  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  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251558

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)

> <INCHI_KEY>
MBMBGCFOFBJSGT-UHFFFAOYSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96230158983045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosa-4,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.752464827666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984143453795

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosa-4,7,10,13,16,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251558
     RDKit          3D
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3738    2.2809    2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475    0.8197    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2828    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -0.1628   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.2882   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    0.1998   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.5021    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.9469   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.2206   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.2315   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -1.5035   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9485   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.0091   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.5619   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.0522   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.7199   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.9500   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -0.3365   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2935    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    0.8997    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.6900    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    1.3113    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5761    1.2519    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    1.9551    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132    2.2374    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324    2.7323    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    2.7403    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2696    3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.7910    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747    0.2573    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5126   -0.5336   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    0.2333   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.3804   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.2967   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0026    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -2.4729   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -2.3770    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -3.2425   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.1948   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -0.9315   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.5848   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.3248   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.4065   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4634   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.6634   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.0383    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.1491    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.6402   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -2.0771   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.4393   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.3713    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.9630    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388    0.4258    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -0.3955    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    1.2298   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    2.9468    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 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
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    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

COMPND    HMDB0251558
HETATM    1  C1  UNL     1      -7.374   2.281   2.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.947   0.820   2.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.868   0.283   1.110  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.602  -0.163  -0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.338  -0.288  -0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.111   0.200  -0.186  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.060  -0.502   0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.944  -1.947  -0.043  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.781  -2.221  -0.970  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.073  -1.232  -1.462  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.928  -1.503  -2.373  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.283  -0.949  -1.729  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.994  -0.009  -2.325  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.233   0.562  -1.672  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.489  -0.052  -0.371  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.558  -0.720  -0.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.687  -0.950  -0.937  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.915  -0.336  -0.348  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.878   0.293   0.815  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.095   0.900   1.396  1.00  0.00           C  
HETATM   21  C21 UNL     1       8.290   0.690   0.505  1.00  0.00           C  
HETATM   22  C22 UNL     1       9.474   1.311   1.122  1.00  0.00           C  
HETATM   23  O1  UNL     1      10.576   1.252   0.543  1.00  0.00           O  
HETATM   24  O2  UNL     1       9.368   1.955   2.332  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.313   2.237   2.932  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.532   2.732   2.931  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.473   2.740   1.360  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.103   0.270   3.111  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.896   0.791   1.951  1.00  0.00           H  
HETATM   30  H6  UNL     1      -8.975   0.257   1.400  1.00  0.00           H  
HETATM   31  H7  UNL     1      -8.513  -0.534  -0.649  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.465   0.233  -1.811  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.219  -1.380  -1.082  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.022   1.297  -0.021  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.177   0.003   0.586  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.826  -2.473  -0.373  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.627  -2.377   0.947  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.543  -3.242  -1.220  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.283  -0.195  -1.233  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.116  -0.931  -3.320  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.819  -2.585  -2.594  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.574  -1.325  -0.762  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.750   0.407  -3.295  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.041   0.463  -2.384  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.001   1.663  -1.575  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.721   0.038   0.425  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.649  -1.149   0.997  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.544  -0.640  -1.975  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.872  -2.077  -0.946  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.816  -0.439  -0.924  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.941   0.371   1.357  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.896   1.963   1.589  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.239   0.426   2.400  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.448  -0.396   0.287  1.00  0.00           H  
HETATM   55  H31 UNL     1       8.084   1.230  -0.447  1.00  0.00           H  
HETATM   56  H32 UNL     1       9.510   2.947   2.476  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   16   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   19   50
CONECT   19   20   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0251558
     RDKit          3D
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.3738    2.2809    2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475    0.8197    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    0.2828    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -0.1628   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -0.2882   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    0.1998   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -0.5021    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -1.9469   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.2206   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.2315   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -1.5035   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9485   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.0091   -2.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.5619   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.0522   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -0.7199   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.9500   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -0.3365   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.2935    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    0.8997    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.6900    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738    1.3113    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5761    1.2519    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    1.9551    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132    2.2374    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324    2.7323    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    2.7403    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029    0.2696    3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    0.7910    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9747    0.2573    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5126   -0.5336   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    0.2333   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.3804   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.2967   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.0026    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -2.4729   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -2.3770    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -3.2425   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.1948   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -0.9315   -3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -2.5848   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.3248   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.4065   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.4634   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.6634   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.0383    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -1.1491    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.6402   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -2.0771   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164   -0.4393   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.3713    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.9630    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388    0.4258    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -0.3955    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    1.2298   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    2.9468    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 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
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid	Generator
Docosa-4,7,10,13,16,19-hexaenoate	Generator

Chemical Formula

C₂₂H₃₂O₂

Average Molecular Weight

328.496

Monoisotopic Molecular Weight

328.24023027

IUPAC Name

docosa-4,7,10,13,16,19-hexaenoic acid

Traditional Name

docosa-4,7,10,13,16,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O

InChI Identifier

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)

InChI Key

MBMBGCFOFBJSGT-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.

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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	6.83	ALOGPS
logP	6.75	ChemAxon
logS	-6.2	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	14	ChemAxon
Refractivity	111.39 m³·mol⁻¹	ChemAxon
Polarizability	39.96 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
DeepCCS	[M+H]+	174.881	30932474
DeepCCS	[M-H]-	172.523	30932474
DeepCCS	[M-2H]-	205.456	30932474
DeepCCS	[M+Na]+	180.974	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.9229 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3465.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	638.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	278.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	559.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	816.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1354.4 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	660.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2651.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	929.9 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	2083.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1007.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	499.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	652.0 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O	4132.5	Standard polar	33892256
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O	2242.8	Standard non polar	33892256
(4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O	2521.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8690000000-389dad16a59caffc79a8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 10V, Positive-QTOF	splash10-03di-0039000000-e405269ba029d1b2d709	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 20V, Positive-QTOF	splash10-01q9-4592000000-d0d2dbeb1964efe4abc4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 40V, Positive-QTOF	splash10-014l-7960000000-19eb492af905af8380f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 10V, Negative-QTOF	splash10-004i-0019000000-d9115caac0fbd930ccec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 20V, Negative-QTOF	splash10-057i-1049000000-1b0982b423cd5491e560	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 40V, Negative-QTOF	splash10-0a4l-9140000000-36d2c2a4a1fbaa787641	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 10V, Positive-QTOF	splash10-03fr-1439000000-c5fd83b4d4f8531d17e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 20V, Positive-QTOF	splash10-01q9-3922000000-a59c9fe862e58a93dd03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 40V, Positive-QTOF	splash10-05o3-7900000000-c8cfc5620efa939690bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 10V, Negative-QTOF	splash10-004i-0009000000-abcf527af18f1147a0aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 20V, Negative-QTOF	splash10-056r-1009000000-b5a82e4c8db24f130eb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid 40V, Negative-QTOF	splash10-052f-9141000000-bf336bd59e28b9ea89b0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3144

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid (HMDB0251558)

MOL for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

3D MOL for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

3D SDF for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

3D-SDF for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

PDB for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

3D PDB for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

SMILES for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

INCHI for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

Structure for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

3D Structure for HMDB0251558 ((4E,7E,10Z,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra