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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:53:05 UTC

Update Date

2021-09-26 23:13:20 UTC

HMDB ID

HMDB0257164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Resolvin E3

Description

17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. Based on a literature review a significant number of articles have been published on 17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Resolvin e3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Resolvin E3 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

HMDB0257164
     RDKit          3D
Resolvin E3
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.2312    2.1016   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    1.2321   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.2158   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.6956   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.2749    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -1.5822    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.3471    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.2566    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.6061    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.1615    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.4964    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -2.1272    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.4761    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4737   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3749   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.9705   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.7528   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    1.4498   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.2151   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.2578    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    0.7040    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3863    0.9964    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.8730    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    0.3298   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975    1.4591   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    2.7309   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    2.8291   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.3334   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    1.6214   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -0.8041   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -0.6538   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.2678    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -1.6689    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.3711    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3366    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.2205   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -3.1996   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.4884    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -3.1581   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -2.0972    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.5290    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.4754   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.5221   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.0355    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.5692   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.8450   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.3486    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.3691   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.6458   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.5573    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -1.1794    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    1.6229    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    0.2008    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3312    0.2857   -1.3798 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv1652309112119532D          

 24 23  0  0  0  0            999 V2000
    0.5230    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    6.9020    0.0000 O   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
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C(O)C=CC=CC=CCC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)

> <INCHI_KEY>
WYCMUVNNXSREQB-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.050274876298985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.919534480333332

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.661851968957244

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771839897512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1659998987826876

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
103.94760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257164
     RDKit          3D
Resolvin E3
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.2312    2.1016   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    1.2321   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.2158   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.6956   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.2749    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -1.5822    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.3471    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.2566    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.6061    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.1615    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.4964    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -2.1272    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.4761    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4737   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3749   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.9705   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.7528   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    1.4498   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.2151   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.2578    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    0.7040    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3863    0.9964    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.8730    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    0.3298   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975    1.4591   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    2.7309   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    2.8291   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.3334   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    1.6214   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -0.8041   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -0.6538   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.2678    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -1.6689    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.3711    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3366    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.2205   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -3.1996   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.4884    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -3.1581   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -2.0972    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.5290    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.4754   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.5221   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.0355    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.5692   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.8450   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.3486    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.3691   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.6458   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.5573    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -1.1794    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    1.6229    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    0.2008    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3312    0.2857   -1.3798 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.976  15.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357  13.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.691  12.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.691  11.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025  10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.025   9.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.358   8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.358   6.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.692   5.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.692   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.025  13.654   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.976  12.884   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
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   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0257164
HETATM    1  C1  UNL     1       7.231   2.102  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.169   1.232  -1.564  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.329  -0.216  -1.143  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.568  -0.696  -1.542  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.151  -0.275   0.361  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.264  -1.582   0.826  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.866   0.347   0.711  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.730  -0.257   0.607  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.468  -1.606   0.150  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.281  -2.162   0.069  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.060  -1.496   0.426  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.088  -2.127   0.315  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.370  -1.476   0.674  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.208  -1.474  -0.547  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.641  -0.375  -1.094  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.416   0.970  -0.662  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.583   1.753  -0.273  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.826   1.450  -0.183  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.542   0.215  -0.426  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.303  -0.258   0.818  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.317   0.704   1.313  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.386   0.996   0.365  1.00  0.00           C  
HETATM   23  O3  UNL     1      -9.241   1.873   0.641  1.00  0.00           O  
HETATM   24  O4  UNL     1      -8.484   0.330  -0.834  1.00  0.00           O  
HETATM   25  H1  UNL     1       7.998   1.459  -0.489  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.731   2.731  -1.734  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.789   2.829  -0.214  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.228   1.333  -2.674  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.193   1.621  -1.255  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.528  -0.804  -1.606  1.00  0.00           H  
HETATM   31  H7  UNL     1       8.188  -0.654  -0.796  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.012   0.268   0.860  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.100  -1.669   1.777  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.902   1.371   1.075  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.844   0.337   0.907  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.337  -2.221  -0.154  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.213  -3.200  -0.295  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.062  -0.488   0.783  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.155  -3.158  -0.045  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.914  -2.097   1.436  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.167  -0.529   1.137  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.462  -2.475  -0.992  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.219  -0.522  -2.044  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.629   1.036   0.170  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.847   1.569  -1.479  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.285   2.845  -0.003  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.468   2.349   0.157  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.258   0.369  -1.268  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.939  -0.646  -0.710  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.612  -0.557   1.611  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.860  -1.179   0.483  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.874   1.623   1.764  1.00  0.00           H  
HETATM   53  H29 UNL     1      -7.815   0.201   2.198  1.00  0.00           H  
HETATM   54  H30 UNL     1      -9.331   0.286  -1.380  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0257164
     RDKit          3D
Resolvin E3
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.2312    2.1016   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    1.2321   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.2158   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -0.6956   -1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -0.2749    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -1.5822    0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.3471    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.2566    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.6061    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -2.1615    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.4964    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -2.1272    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.4761    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4737   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3749   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.9705   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    1.7528   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    1.4498   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.2151   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027   -0.2578    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172    0.7040    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3863    0.9964    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    1.8730    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    0.3298   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975    1.4591   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311    2.7309   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    2.8291   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.3334   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    1.6214   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -0.8041   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -0.6538   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    0.2678    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -1.6689    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.3711    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.3366    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.2205   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -3.1996   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.4884    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -3.1581   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -2.0972    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.5290    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -2.4754   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.5221   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    1.0355    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.5692   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.8450   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.3486    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    0.3691   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -0.6458   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -0.5573    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595   -1.1794    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    1.6229    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    0.2008    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3312    0.2857   -1.3798 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 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
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17,18-Dihydroxyicosa-5,8,11,13,15-pentaenoate	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.456

Monoisotopic Molecular Weight

334.214409446

IUPAC Name

17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

Traditional Name

17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)C(O)C=CC=CC=CCC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)

InChI Key

WYCMUVNNXSREQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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)

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	4.63	ALOGPS
logP	3.92	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	103.95 m³·mol⁻¹	ChemAxon
Polarizability	39.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	178.102	30932474
DeepCCS	[M-H]-	175.744	30932474
DeepCCS	[M-2H]-	208.631	30932474
DeepCCS	[M+Na]+	184.196	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resolvin E3	CCC(O)C(O)C=CC=CC=CCC=CCC=CCCCC(O)=O	4689.1	Standard polar	33892256
Resolvin E3	CCC(O)C(O)C=CC=CC=CCC=CCC=CCCCC(O)=O	2516.6	Standard non polar	33892256
Resolvin E3	CCC(O)C(O)C=CC=CC=CCC=CCC=CCCCC(O)=O	2794.6	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 - Resolvin E3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5092000000-d44e4daa304c227e44c3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E3 GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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

75229316

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 Resolvin E3 (HMDB0257164)

MOL for HMDB0257164 (Resolvin E3)

3D MOL for HMDB0257164 (Resolvin E3)

3D SDF for HMDB0257164 (Resolvin E3)

3D-SDF for HMDB0257164 (Resolvin E3)

PDB for HMDB0257164 (Resolvin E3)

3D PDB for HMDB0257164 (Resolvin E3)

SMILES for HMDB0257164 (Resolvin E3)

INCHI for HMDB0257164 (Resolvin E3)

Structure for HMDB0257164 (Resolvin E3)

3D Structure for HMDB0257164 (Resolvin E3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra