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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 04:04:58 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003733

Secondary Accession Numbers

HMDB03733

Metabolite Identification

Common Name

Resolvin D1

Description

Resolvin D1 (RvD1) 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 02231219472D          

 27 26  0  0  1  0            999 V2000
   20.6414  -10.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -12.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0690  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414  -10.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9270  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2125  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0705  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7849  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -13.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0719  -13.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0719  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4994  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7864  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -13.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5008  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2139  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2153  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9284  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  8  1  0  0  0  0
 15  3  1  6  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0003733
     RDKit          3D
Resolvin D1
 59 58  0  0  0  0  0  0  0  0999 V2000
   10.1154   -0.2580   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -0.6716   -2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.4900   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    0.5166   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.6382   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.3332    0.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5398   -1.4373    1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.8917    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.8659    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.0848    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.0954    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.8673    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.8521    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.3785    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -0.3529    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.5615    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.6893    2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -1.5329   -0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8640   -2.7266    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3042   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -0.0975    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -0.0557    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -0.1988   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435    1.1044   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619    1.0305   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5479    0.0165   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    2.0783   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -0.1749   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3486    0.7437   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385   -1.0262   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -1.6084   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182   -0.8828   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    1.3972   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.4547   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -1.5699   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.8486   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -0.1285    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -2.2277    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.8569    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.1238    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.0201    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.0275    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.1103    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.8019    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.3291    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.6189    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.4927    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2547    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   -1.5541   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -3.4371    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   -0.2042   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.5560   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.0354    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.1038    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.3554   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7588   -0.9772   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236    1.1673    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537    1.9540   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3313    1.9108   -2.1458 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END


  Mrv0541 02231219472D          

 27 26  0  0  1  0            999 V2000
   20.6414  -10.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -12.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0690  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -13.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6414  -10.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9270  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3560  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2125  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0705  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4981  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7849  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -13.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0719  -13.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0719  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3573  -12.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4994  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7864  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7835  -13.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5008  -14.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -12.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2139  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2153  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429  -11.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9284  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  8  1  0  0  0  0
 15  3  1  6  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003733

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21-/m0/s1

> <INCHI_KEY>
OIWTWACQMDFHJG-NJIQAZPPSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86094127930299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.2159390866666664

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6319268951837

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471080694154153

> <JCHEM_PKA_STRONGEST_BASIC>
-1.608713521720667

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
115.78170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin D1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003733
     RDKit          3D
Resolvin D1
 59 58  0  0  0  0  0  0  0  0999 V2000
   10.1154   -0.2580   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -0.6716   -2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.4900   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    0.5166   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.6382   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.3332    0.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5398   -1.4373    1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.8917    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.8659    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.0848    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.0954    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.8673    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.8521    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.3785    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -0.3529    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.5615    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.6893    2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -1.5329   -0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8640   -2.7266    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3042   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -0.0975    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -0.0557    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -0.1988   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435    1.1044   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619    1.0305   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5479    0.0165   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    2.0783   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -0.1749   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3486    0.7437   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385   -1.0262   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -1.6084   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182   -0.8828   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    1.3972   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.4547   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -1.5699   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.8486   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -0.1285    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -2.2277    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.8569    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.1238    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.0201    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.0275    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.1103    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.8019    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.3291    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.6189    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.4927    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2547    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   -1.5541   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -3.4371    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   -0.2042   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.5560   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.0354    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.1038    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.3554   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7588   -0.9772   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236    1.1673    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537    1.9540   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3313    1.9108   -2.1458 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  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      38.531 -18.832   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.865 -22.682   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      47.867 -25.762   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.862 -25.762   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.530 -25.762   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      38.531 -20.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.197 -21.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.865 -21.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.863 -20.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.198 -20.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.530 -21.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.530 -22.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.196 -23.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.532 -21.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.200 -24.992   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.534 -25.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.534 -27.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.200 -23.452   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.866 -20.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.868 -28.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.196 -24.992   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.201 -27.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.867 -22.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.199 -21.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.535 -28.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.867 -21.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.533 -20.372   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    2    6   10                                                  
CONECT    9    7   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   21                                                       
CONECT   14   10   19                                                       
CONECT   15    3   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   20                                                       
CONECT   18   15   23                                                       
CONECT   19   14   24                                                       
CONECT   20   17   22                                                       
CONECT   21    4    5   13                                                  
CONECT   22   20   25                                                       
CONECT   23   18   26                                                       
CONECT   24   19   27                                                       
CONECT   25   22                                                            
CONECT   26   23   27                                                       
CONECT   27   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0003733
HETATM    1  C1  UNL     1      10.115  -0.258  -1.586  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.775  -0.672  -2.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.905   0.490  -2.167  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.759   0.517  -1.531  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.237  -0.638  -0.797  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.035  -0.333   0.681  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.540  -1.437   1.361  1.00  0.00           O  
HETATM    8  C7  UNL     1       5.235   0.892   0.891  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.898   0.866   0.977  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.162   2.085   1.183  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.863   2.095   1.271  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.103   0.867   1.164  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.238   0.852   1.252  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.012  -0.379   1.146  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.331  -0.353   1.238  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.183  -1.561   1.139  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.902  -1.689   2.324  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.138  -1.533  -0.001  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.864  -2.727   0.018  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.004  -0.304  -0.047  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.855  -0.097   1.128  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.155  -0.056   1.029  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.943  -0.199  -0.191  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.744   1.104  -0.352  1.00  0.00           C  
HETATM   25  C22 UNL     1      -9.562   1.030  -1.564  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.548   0.016  -2.303  1.00  0.00           O  
HETATM   27  O5  UNL     1     -10.375   2.078  -1.931  1.00  0.00           O  
HETATM   28  H1  UNL     1       9.957  -0.175  -0.487  1.00  0.00           H  
HETATM   29  H2  UNL     1      10.349   0.744  -1.963  1.00  0.00           H  
HETATM   30  H3  UNL     1      10.839  -1.026  -1.862  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.431  -1.608  -1.809  1.00  0.00           H  
HETATM   32  H5  UNL     1       9.018  -0.883  -3.299  1.00  0.00           H  
HETATM   33  H6  UNL     1       8.252   1.397  -2.708  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.147   1.455  -1.544  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.770  -1.570  -0.856  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.215  -0.849  -1.253  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.058  -0.129   1.094  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.430  -2.228   0.760  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.707   1.857   0.983  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.464  -0.124   0.879  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.733   3.020   1.264  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.293   3.028   1.428  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.523  -0.110   1.010  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.718   1.802   1.406  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.523  -1.329   0.990  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.779   0.619   1.393  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.579  -2.493   1.046  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.451  -1.255   3.090  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.607  -1.554  -1.000  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.416  -3.437   0.543  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.466  -0.204  -1.021  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.254   0.556  -0.012  1.00  0.00           H  
HETATM   53  H26 UNL     1      -5.432   0.035   2.142  1.00  0.00           H  
HETATM   54  H27 UNL     1      -7.737   0.104   1.957  1.00  0.00           H  
HETATM   55  H28 UNL     1      -7.431  -0.355  -1.125  1.00  0.00           H  
HETATM   56  H29 UNL     1      -8.759  -0.977  -0.074  1.00  0.00           H  
HETATM   57  H30 UNL     1      -9.424   1.167   0.529  1.00  0.00           H  
HETATM   58  H31 UNL     1      -8.054   1.954  -0.321  1.00  0.00           H  
HETATM   59  H32 UNL     1     -11.331   1.911  -2.146  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7    8   37
CONECT    7   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   18   47
CONECT   17   48
CONECT   18   19   20   49
CONECT   19   50
CONECT   20   21   51   52
CONECT   21   22   22   53
CONECT   22   23   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   26   27
CONECT   27   59
END

HMDB0003733
     RDKit          3D
Resolvin D1
 59 58  0  0  0  0  0  0  0  0999 V2000
   10.1154   -0.2580   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -0.6716   -2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.4900   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    0.5166   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.6382   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.3332    0.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5398   -1.4373    1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.8917    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.8659    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    2.0848    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.0954    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.8673    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.8521    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.3785    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -0.3529    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.5615    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.6893    2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -1.5329   -0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8640   -2.7266    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3042   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -0.0975    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1548   -0.0557    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -0.1988   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7435    1.1044   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619    1.0305   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5479    0.0165   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750    2.0783   -1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -0.1749   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3486    0.7437   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385   -1.0262   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -1.6084   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182   -0.8828   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    1.3972   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.4547   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -1.5699   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.8486   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -0.1285    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -2.2277    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.8569    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.1238    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.0201    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.0275    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.1103    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.8019    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -1.3291    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.6189    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -2.4927    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2547    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   -1.5541   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -3.4371    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   -0.2042   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.5560   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.0354    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    0.1038    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.3554   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7588   -0.9772   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236    1.1673    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0537    1.9540   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3313    1.9108   -2.1458 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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 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  0
 18 49  1  6
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoate	HMDB
7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid	HMDB
RVD1	HMDB
7,8,17-Trihydroxy-4,9,11,13,15,19-docosahexaenoic acid	MeSH, HMDB
RVD1 Fatty acid	MeSH, HMDB
(7S,11E,13Z,17S,19Z)-7,8,17-Trihydroxydocosa-4,9,11,13,15,19-hexaenoate	Generator, HMDB
Resolvin D1	MeSH

Chemical Formula

C₂₂H₃₂O₅

Average Molecular Weight

376.4865

Monoisotopic Molecular Weight

376.224974134

IUPAC Name

(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid

Traditional Name

resolvin D1

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21-/m0/s1

InChI Key

OIWTWACQMDFHJG-NJIQAZPPSA-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
Polyol
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

Not Available

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 21359215)

Cellular substructure

Extracellular (HMDB: HMDB0003733)
Membrane (HMDB: HMDB0003733)

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Poultry

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

Lagomorph

Venison

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

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

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	0.021 g/L	ALOGPS
logP	4.66	ALOGPS
logP	3.22	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	115.78 m³·mol⁻¹	ChemAxon
Polarizability	42.86 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]+	196.75	31661259
DarkChem	[M-H]-	194.207	31661259
DeepCCS	[M+H]+	201.714	30932474
DeepCCS	[M-H]-	199.356	30932474
DeepCCS	[M-2H]-	233.258	30932474
DeepCCS	[M+Na]+	208.398	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resolvin D1	CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(O)[C@@H](O)C\C=C/CCC(O)=O	5394.3	Standard polar	33892256
Resolvin D1	CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(O)[C@@H](O)C\C=C/CCC(O)=O	3024.3	Standard non polar	33892256
Resolvin D1	CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(O)[C@@H](O)C\C=C/CCC(O)=O	3262.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resolvin D1,1TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C	3418.7	Semi standard non polar	33892256
Resolvin D1,1TMS,isomer #2	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@@H](O)C/C=C\CCC(=O)O	3355.4	Semi standard non polar	33892256
Resolvin D1,1TMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	3387.1	Semi standard non polar	33892256
Resolvin D1,1TMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	3313.7	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C	3386.3	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3413.7	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #3	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3356.0	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C	3383.6	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #5	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C	3310.5	Semi standard non polar	33892256
Resolvin D1,2TMS,isomer #6	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3324.2	Semi standard non polar	33892256
Resolvin D1,3TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3378.3	Semi standard non polar	33892256
Resolvin D1,3TMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3314.1	Semi standard non polar	33892256
Resolvin D1,3TMS,isomer #3	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3342.0	Semi standard non polar	33892256
Resolvin D1,3TMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3307.5	Semi standard non polar	33892256
Resolvin D1,4TMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3312.8	Semi standard non polar	33892256
Resolvin D1,1TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3655.0	Semi standard non polar	33892256
Resolvin D1,1TBDMS,isomer #2	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C\CCC(=O)O	3598.1	Semi standard non polar	33892256
Resolvin D1,1TBDMS,isomer #3	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3615.0	Semi standard non polar	33892256
Resolvin D1,1TBDMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3560.5	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3840.3	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3863.3	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #3	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3818.2	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C	3837.5	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #5	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	3766.1	Semi standard non polar	33892256
Resolvin D1,2TBDMS,isomer #6	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3780.9	Semi standard non polar	33892256
Resolvin D1,3TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4096.6	Semi standard non polar	33892256
Resolvin D1,3TBDMS,isomer #2	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@@H](O)C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4050.8	Semi standard non polar	33892256
Resolvin D1,3TBDMS,isomer #3	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O)[C@H](C/C=C\CCC(=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	4069.0	Semi standard non polar	33892256
Resolvin D1,3TBDMS,isomer #4	CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4042.0	Semi standard non polar	33892256
Resolvin D1,4TBDMS,isomer #1	CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCC(=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	4264.1	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 D1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-07bf-2964000000-3cfbbd4a6208b19e902a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin D1 GC-MS (4 TMS) - 70eV, Positive	splash10-004j-6213197000-5eda0922138239f99e8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin D1 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 D1 10V, Positive-QTOF	splash10-0a4l-0009000000-6d91e25e362dd3938f52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 20V, Positive-QTOF	splash10-0mi6-9547000000-ee7c5ac91dfdb52f97bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 40V, Positive-QTOF	splash10-0uxr-9421000000-6f76d241aa5fccdd6149	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 10V, Negative-QTOF	splash10-004i-0009000000-63b7cd0ebed5844b253f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 20V, Negative-QTOF	splash10-0a7i-2459000000-91722c915dbc7e9cf847	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 40V, Negative-QTOF	splash10-0a4i-9550000000-49951d2854178f0090e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 10V, Positive-QTOF	splash10-052f-0119000000-5c38df5378e832c84156	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 20V, Positive-QTOF	splash10-0296-5559000000-ab14decc4e191f2b77e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 40V, Positive-QTOF	splash10-0gc9-9611000000-7e602d4e8b1add85ad61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 10V, Negative-QTOF	splash10-056r-0009000000-67c0665ae8e9e63cc794	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 20V, Negative-QTOF	splash10-0bta-0269000000-984f915d075bb4881d53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin D1 40V, Negative-QTOF	splash10-0007-9735000000-1c6b1e236a8b314dc2a5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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 and Quantified	0.0000454 +/- 0.000027 uM	Adult (>18 years old)	Both	Normal	21359215	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

17216236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061135

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

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 D1 (HMDB0003733)

MOL for HMDB0003733 (Resolvin D1)

3D MOL for HMDB0003733 (Resolvin D1)

3D SDF for HMDB0003733 (Resolvin D1)

3D-SDF for HMDB0003733 (Resolvin D1)

PDB for HMDB0003733 (Resolvin D1)

3D PDB for HMDB0003733 (Resolvin D1)

SMILES for HMDB0003733 (Resolvin D1)

INCHI for HMDB0003733 (Resolvin D1)

Structure for HMDB0003733 (Resolvin D1)

3D Structure for HMDB0003733 (Resolvin D1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra