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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 09:30:29 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004038

Secondary Accession Numbers

HMDB04038

Metabolite Identification

Common Name

Resolvin D5

Description

Resolvin D5 is an autacoid resolvin. Autacoids are chemical mediators including the families of resolvins and protectins, defined by their potent bioactions and novel chemical structures. The bioactive local mediators, or autacoids, that require enzymatic generation from the omega-3 essential fatty acid EPA were first identified in resolving inflammatory exudates in vivo and carry potent stereoselective biological actions. Resolvins of the E (RvE) series are derived from eicosapentaenoic acid (EPA). Those derived from docosahexaenoic acid (DHA) were termed resolvins of the D series, for example resolvin D1 (RvD1).Resolvins and protectins have specific stereoselective actions which evoke biological actions in the nanogram range in vivo and are natural exudate products. Resolvins and protectins as distinct chemical families join the lipoxins as potent agonists of endogenous anti-inflammation and are proresolving chemical mediators of interest in human disease as potential new approaches to treatment. The term resolvins (resolution-phase interaction products) was first introduced to signify that these new structures were endogenous mediators, biosynthesized in the resolution phase of inflammatory exudates, possessing very potent anti-inflammatory and immunoregulatory actions. These actions include reducing neutrophil traffic, regulating cytokine and reactive oxygen species, and lowering the magnitude of the response. In recent years, investigators have recognized inflammation as playing a key role in many prevalent diseases not previously considered to be of inflammatory etiology. These include Alzheimer's disease, cardiovascular disease, and cancer, which now join those well-appreciated inflammatory disorders such as arthritis and periodontal disease. Identifying the molecular mechanism(s) that underlie the many reports of the benefits of dietary omega-3 PUFAs remains an important challenge for nutrition and medicine. Thus, that these new mediator families, resolvins and protectins, are biosynthesized from EPA and DHA, act locally, and possess potent, novel bioactions is of interest to researchers. (PMID: 17090225 ).

Structure

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


  Mrv0541 02231219512D          

 26 25  0  0  1  0            999 V2000
   24.1444  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -21.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429  -22.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -24.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8588  -25.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -20.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0009  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -25.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -26.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -26.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4299  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -27.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 11  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0004038
     RDKit          3D
Resolvin D5
 58 57  0  0  0  0  0  0  0  0999 V2000
    9.2069    0.4523    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -0.4477    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -0.8595   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.5972   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1481    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4006    0.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0586    2.0920    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.0636   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    0.0178   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2150   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2379   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.2510   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -2.5189    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.9507    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.7941   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -0.2000    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    1.0004   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9860    0.5807   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.0384    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    2.0881    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    1.0355    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.3617    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212   -0.7147    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428   -0.3215    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6619   -1.2109    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.9864    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    1.3468    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    0.8158   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.0546   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -0.0349    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7938   -1.3836    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -1.4303   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.9677   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    0.4701    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.4992    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    2.0456    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    3.0545    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.7355   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6378    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.5355   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -1.2884   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.2485   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -2.2293    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -3.4074    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -2.3802    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.3344   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6040    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    1.3846   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.3920   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.8775    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    2.9624    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604    1.5912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.3365   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    1.1484    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.0290    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2027   -1.5882    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980   -1.1415    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0240    1.4005    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END


  Mrv0541 02231219512D          

 26 25  0  0  1  0            999 V2000
   24.1444  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -21.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429  -22.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5720  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -24.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8588  -25.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153  -20.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0009  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -25.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -26.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -26.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4299  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -23.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -21.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1444  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -22.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -27.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -21.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5733  -20.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8588  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 11  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1

> <INCHI_KEY>
JBRPFYYLEQERPG-XTIXYJHRSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.131540171002776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.446750153666667

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.012156618143525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646220541513637

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4355798593966038

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
114.26620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin D5

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004038
     RDKit          3D
Resolvin D5
 58 57  0  0  0  0  0  0  0  0999 V2000
    9.2069    0.4523    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -0.4477    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -0.8595   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.5972   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1481    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4006    0.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0586    2.0920    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.0636   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    0.0178   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2150   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2379   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.2510   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -2.5189    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.9507    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.7941   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -0.2000    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    1.0004   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9860    0.5807   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.0384    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    2.0881    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    1.0355    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.3617    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212   -0.7147    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428   -0.3215    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6619   -1.2109    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.9864    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    1.3468    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    0.8158   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.0546   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -0.0349    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7938   -1.3836    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -1.4303   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.9677   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    0.4701    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.4992    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    2.0456    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    3.0545    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.7355   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6378    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.5355   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -1.2884   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.2485   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -2.2293    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -3.4074    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -2.3802    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.3344   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6040    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    1.3846   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.3920   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.8775    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    2.9624    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604    1.5912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.3365   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    1.1484    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.0290    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2027   -1.5882    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980   -1.1415    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0240    1.4005    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      45.070 -44.787   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      42.402 -40.167   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.067 -44.787   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.733 -42.477   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      38.401 -40.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.735 -40.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.401 -42.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.403 -45.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.403 -47.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.735 -38.627   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.402 -38.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.068 -37.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.070 -47.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.737 -44.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.067 -43.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.070 -49.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.403 -50.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.736 -37.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.737 -43.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.737 -40.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.070 -38.627   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.071 -42.477   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.403 -51.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.071 -40.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.737 -38.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.403 -37.857   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   11                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   15                                                       
CONECT    8    1    9   14                                                  
CONECT    9    8   13                                                       
CONECT   10    6   12                                                       
CONECT   11    2   12   18                                                  
CONECT   12   10   11                                                       
CONECT   13    9   16                                                       
CONECT   14    8   19                                                       
CONECT   15    3    4    7                                                  
CONECT   16   13   17                                                       
CONECT   17   16   23                                                       
CONECT   18   11   21                                                       
CONECT   19   14   22                                                       
CONECT   20   24   25                                                       
CONECT   21   18   26                                                       
CONECT   22   19   24                                                       
CONECT   23   17                                                            
CONECT   24   20   22                                                       
CONECT   25   20   26                                                       
CONECT   26   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0004038
HETATM    1  C1  UNL     1       9.207   0.452   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.201  -0.448   0.731  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.140  -0.859  -0.193  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.872  -0.597  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.312   0.148   1.115  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.594   1.401   0.624  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.059   2.092   1.692  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.555   1.064  -0.360  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.755   0.018  -0.321  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.749  -0.215  -1.369  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.928  -1.238  -1.381  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.903  -2.251  -0.391  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.214  -2.519   0.477  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.361  -1.951   0.646  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.751  -0.794  -0.112  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.943  -0.200   0.047  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.326   1.000  -0.751  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.986   0.581  -1.874  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.880   2.038   0.065  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.113   2.088   0.492  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.074   1.035   0.158  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.640   0.362   1.395  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.621  -0.715   1.131  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.843  -0.322   0.421  1.00  0.00           C  
HETATM   25  O3  UNL     1      -9.662  -1.211   0.082  1.00  0.00           O  
HETATM   26  O4  UNL     1      -9.110   0.986   0.120  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.468   1.347   0.650  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.771   0.816  -0.923  1.00  0.00           H  
HETATM   29  H3  UNL     1      10.152  -0.055  -0.207  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.913  -0.035   1.685  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.794  -1.384   0.981  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.410  -1.430  -1.097  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.173  -0.968  -0.797  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.050   0.470   1.868  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.524  -0.499   1.598  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.366   2.046   0.120  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.018   3.055   1.426  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.410   1.736  -1.224  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.881  -0.638   0.514  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.718   0.535  -2.169  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.260  -1.288  -2.260  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.078  -3.249  -0.957  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.826  -2.229   0.288  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.055  -3.407   1.147  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.050  -2.380   1.402  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.117  -0.334  -0.820  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.631  -0.604   0.765  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.318   1.385  -1.146  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.879  -0.392  -2.033  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.193   2.877   0.366  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.406   2.962   1.122  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.960   1.591  -0.289  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.809   0.337  -0.624  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.169   1.148   2.012  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.851  -0.029   2.055  1.00  0.00           H  
HETATM   56  H30 UNL     1      -7.203  -1.588   0.588  1.00  0.00           H  
HETATM   57  H31 UNL     1      -7.898  -1.142   2.142  1.00  0.00           H  
HETATM   58  H32 UNL     1     -10.024   1.400   0.002  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   42   43
CONECT   13   14   14   44
CONECT   14   15   45
CONECT   15   16   16   46
CONECT   16   17   47
CONECT   17   18   19   48
CONECT   18   49
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0004038
     RDKit          3D
Resolvin D5
 58 57  0  0  0  0  0  0  0  0999 V2000
    9.2069    0.4523    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -0.4477    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -0.8595   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.5972   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.1481    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4006    0.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0586    2.0920    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.0636   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    0.0178   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2150   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.2379   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.2510   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -2.5189    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.9507    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.7941   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -0.2000    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    1.0004   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9860    0.5807   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.0384    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    2.0881    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    1.0355    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399    0.3617    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212   -0.7147    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8428   -0.3215    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6619   -1.2109    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098    0.9864    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    1.3468    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    0.8158   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.0546   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131   -0.0349    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7938   -1.3836    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -1.4303   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.9677   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    0.4701    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.4992    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    2.0456    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    3.0545    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.7355   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6378    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.5355   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -1.2884   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -3.2485   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -2.2293    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -3.4074    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -2.3802    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.3344   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.6040    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    1.3846   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -0.3920   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.8775    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    2.9624    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604    1.5912   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.3365   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    1.1484    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -0.0290    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2027   -1.5882    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8980   -1.1415    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0240    1.4005    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,7S,8E,10Z,13Z,15Z,17S,19Z)-7,17-Dihydroxydocosahexaenoic acid	HMDB
7S,17S-Dihydroxy-5Z,8E,10Z,13Z,15E,19Z-docosahexaenoic acid	HMDB
RVD5	HMDB
(5Z,7S,8E,10Z,13Z,15Z,17S,19Z)-7,17-Dihydroxydocosahexaenoate	HMDB
7S,17S-Dihydroxy-5Z,8E,10Z,13Z,15E,19Z-docosahexaenoate	HMDB
7S,17S-Dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoate	HMDB
7S,17S-Dihydroxy-docosa-5Z,8E,10Z,13Z,15E,19Z-hexaenoic acid	HMDB
RVD5 Resolvin	HMDB

Chemical Formula

C₂₂H₃₂O₄

Average Molecular Weight

360.4871

Monoisotopic Molecular Weight

360.230059512

IUPAC Name

(5Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid

Traditional Name

resolvin D5

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1

InChI Key

JBRPFYYLEQERPG-XTIXYJHRSA-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
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Docosanoids (LMFA04000010 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0004038)
Membrane (HMDB: HMDB0004038)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.0066 g/L	ALOGPS
logP	5	ALOGPS
logP	4.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.4	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	14	ChemAxon
Refractivity	114.27 m³·mol⁻¹	ChemAxon
Polarizability	41.13 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
DarkChem	[M+H]+	195.986	31661259
DarkChem	[M-H]-	193.13	31661259
DeepCCS	[M+H]+	198.188	30932474
DeepCCS	[M-H]-	195.83	30932474
DeepCCS	[M-2H]-	230.176	30932474
DeepCCS	[M+Na]+	205.289	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.6	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resolvin D5	CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O	5062.5	Standard polar	33892256
Resolvin D5	CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O	2851.0	Standard non polar	33892256
Resolvin D5	CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC(O)=O	3078.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resolvin D5,1TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O)O[Si](C)(C)C	3183.4	Semi standard non polar	33892256
Resolvin D5,1TMS,isomer #2	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O)O[Si](C)(C)C	3185.7	Semi standard non polar	33892256
Resolvin D5,1TMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O[Si](C)(C)C	3098.7	Semi standard non polar	33892256
Resolvin D5,2TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3237.3	Semi standard non polar	33892256
Resolvin D5,2TMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3167.4	Semi standard non polar	33892256
Resolvin D5,2TMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3162.7	Semi standard non polar	33892256
Resolvin D5,3TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3182.8	Semi standard non polar	33892256
Resolvin D5,1TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3424.6	Semi standard non polar	33892256
Resolvin D5,1TBDMS,isomer #2	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3419.9	Semi standard non polar	33892256
Resolvin D5,1TBDMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3342.3	Semi standard non polar	33892256
Resolvin D5,2TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3687.3	Semi standard non polar	33892256
Resolvin D5,2TBDMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3639.3	Semi standard non polar	33892256
Resolvin D5,2TBDMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3631.8	Semi standard non polar	33892256
Resolvin D5,3TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3922.4	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 - Resolvin D5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7497000000-b7bf96909f73d136c68a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin D5 GC-MS (3 TMS) - 70eV, Positive	splash10-01ri-9231480000-2aa13cd054c44db9d5e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin D5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Resolvin D5 10V, Positive-QTOF	splash10-002f-0019000000-08b0c244b169a61f401d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 20V, Positive-QTOF	splash10-00ou-6189000000-32961e2108a04cf90da1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 40V, Positive-QTOF	splash10-0gcc-9380000000-a653a3dc80ab0c4ac518	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 10V, Negative-QTOF	splash10-0a4l-0009000000-a75f3a8c2cfc9ee66e03	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 20V, Negative-QTOF	splash10-052f-2139000000-7defd7413adf63454f47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 40V, Negative-QTOF	splash10-0a4i-9141000000-6ffc4cc502aa7a86b91c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 10V, Negative-QTOF	splash10-052f-0029000000-9414c253e981a4975b75	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 20V, Negative-QTOF	splash10-006x-0149000000-845233fa76f668b7ea4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 40V, Negative-QTOF	splash10-00rw-9483000000-b4f89995229b79ac02b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 10V, Positive-QTOF	splash10-004l-0219000000-797e6d91be68e7ccba01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 20V, Positive-QTOF	splash10-004i-3579000000-e88fee59c6074de2d145	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D5 40V, Positive-QTOF	splash10-014i-6971000000-4e7a7ff23f8b69d90d48	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB023286

KNApSAcK ID

Not Available

Chemspider ID

17216247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061139

PDB ID

Not Available

ChEBI ID

138645

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

Serhan CN: Resolution phase of inflammation: novel endogenous anti-inflammatory and proresolving lipid mediators and pathways. Annu Rev Immunol. 2007;25:101-37. [PubMed:17090225 ]

Showing metabocard for Resolvin D5 (HMDB0004038)

MOL for HMDB0004038 (Resolvin D5)

3D MOL for HMDB0004038 (Resolvin D5)

3D SDF for HMDB0004038 (Resolvin D5)

3D-SDF for HMDB0004038 (Resolvin D5)

PDB for HMDB0004038 (Resolvin D5)

3D PDB for HMDB0004038 (Resolvin D5)

SMILES for HMDB0004038 (Resolvin D5)

INCHI for HMDB0004038 (Resolvin D5)

Structure for HMDB0004038 (Resolvin D5)

3D Structure for HMDB0004038 (Resolvin D5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra