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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-16 13:20:24 UTC

Update Date

2022-03-07 02:50:54 UTC

HMDB ID

HMDB0010410

Secondary Accession Numbers

HMDB10410

Metabolite Identification

Common Name

Resolvin E1

Description

Resolvin E1 is a resolvin, a bioactive oxygenated product of EPA (eicosapentaenoic acid). It is a inflammation-resolving lipid mediator. RvE1 reduces neutrophil hyper-function, it also prevents the initiation and progression of tissue destruction (PMID: 16373400 ). RvE1, can also act as a host response modulator in the control of the inflammatory diseases that also involve bone loss such as periodontitis and arthritis. RvE1 has been shown to display specific binding sites on human neutrophils with an apparent Kd of 47 nM (PMID: 15753205 ; 16373400 ). RvE1 is a potent modulator of leukocytes as well as selective platelet responses in blood and platelet-rich plasma (PMID: 18480426 ).

Structure

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

HMDB0010410
     RDKit          3D
Resolvin E1
 55 54  0  0  0  0  0  0  0  0999 V2000
    9.3653    0.7221    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    1.3822    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    0.9527    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.4371    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    1.4971    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    0.7389   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.2638   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.5825   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.7814   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.7238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -3.0189   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.1978   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.3335   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.8046   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0060   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.5195   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.6640   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.3470    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -0.7816    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.2766    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914    0.0188    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.0401    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    2.3024    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030    2.3212    2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1475    3.3966    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.3511    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    1.1942    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    0.8466    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.4654    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0069   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.3469    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.8492    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    2.5092    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.2436   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    2.3016   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.1123   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.7832   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.1585   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -1.7071   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -3.0673   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.6795   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.8600   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.2839   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.5476   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0131   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836   -0.2684   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.4058    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.0670    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -1.7887    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4482   -1.9330    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -0.1254    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    0.4051    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    0.7677   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    1.3079    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9868    3.5159   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END


  Mrv0541 02241200542D          

 25 24  0  0  0  0            999 V2000
   14.4027  -17.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020  -16.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6926  -13.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4067  -13.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058  -13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9778  -13.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1215  -13.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4064  -14.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1199  -13.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5485  -11.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6923  -15.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2637  -13.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8357  -13.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8347  -13.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5492  -12.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2627  -10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6929  -15.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5489  -13.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8350  -12.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2621  -10.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9839  -16.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5482  -12.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1202  -12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5472   -9.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9762   -9.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010410

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-

> <INCHI_KEY>
AOPOCGPBAIARAV-WEKRNNBPSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78097284582338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.5328159533333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923475356155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463452057547805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1142068120274042

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.61709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
RvE1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010410
     RDKit          3D
Resolvin E1
 55 54  0  0  0  0  0  0  0  0999 V2000
    9.3653    0.7221    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    1.3822    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    0.9527    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.4371    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    1.4971    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    0.7389   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.2638   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.5825   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.7814   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.7238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -3.0189   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.1978   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.3335   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.8046   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0060   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.5195   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.6640   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.3470    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -0.7816    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.2766    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914    0.0188    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.0401    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    2.3024    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030    2.3212    2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1475    3.3966    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.3511    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    1.1942    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    0.8466    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.4654    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0069   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.3469    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.8492    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    2.5092    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.2436   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    2.3016   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.1123   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.7832   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.1585   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -1.7071   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -3.0673   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.6795   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.8600   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.2839   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.5476   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0131   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836   -0.2684   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.4058    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.0670    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -1.7887    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4482   -1.9330    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -0.1254    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    0.4051    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    0.7677   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    1.3079    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9868    3.5159   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      26.885 -32.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.884 -30.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.893 -25.882   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.226 -25.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.891 -25.888   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.559 -25.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.560 -25.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.892 -27.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.224 -25.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.224 -21.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.559 -28.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.226 -25.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.893 -25.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.558 -25.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.225 -22.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.557 -20.486   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.560 -29.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.891 -25.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.892 -23.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.556 -18.946   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.237 -30.504   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      30.890 -23.575   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.558 -22.800   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      40.221 -18.178   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      42.889 -18.176   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   17                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    5   11                                                       
CONECT    9    5   14                                                       
CONECT   10   15   16                                                       
CONECT   11    8   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   19                                                       
CONECT   14    9   18                                                       
CONECT   15   10   19                                                       
CONECT   16   10   20                                                       
CONECT   17    2   11   21                                                  
CONECT   18   12   14   22                                                  
CONECT   19   13   15   23                                                  
CONECT   20   16   24   25                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0010410
HETATM    1  C1  UNL     1       9.365   0.722   0.925  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.104   1.382   0.353  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.949   0.953   1.263  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.871  -0.437   1.224  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.672   1.497   0.736  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.892   0.739  -0.063  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.662   1.264  -0.570  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.862   0.583  -1.348  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.133  -0.781  -1.783  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.009  -1.724  -1.304  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.284  -3.019  -1.726  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.754  -1.198  -1.868  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.425  -1.333  -1.263  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.653  -0.805  -1.841  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.781  -1.006  -1.133  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.055  -0.519  -1.620  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.197  -0.664  -0.996  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.282  -1.347   0.289  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.277  -0.782   1.122  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.580  -1.277   1.006  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.091   0.019   1.465  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.288   1.040   0.415  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.874   2.302   1.012  1.00  0.00           C  
HETATM   24  O4  UNL     1      -8.103   2.321   2.236  1.00  0.00           O  
HETATM   25  O5  UNL     1      -8.147   3.397   0.231  1.00  0.00           O  
HETATM   26  H1  UNL     1       9.276  -0.351   0.673  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.269   1.194   0.531  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.370   0.847   2.035  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.260   2.465   0.446  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.977   1.007  -0.660  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.123   1.347   2.285  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.604  -0.849   2.061  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.365   2.509   0.995  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.266  -0.244  -0.267  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.406   2.302  -0.269  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.941   1.112  -1.667  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.138  -0.783  -2.904  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.095  -1.159  -1.440  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.052  -1.707  -0.205  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.289  -3.067  -1.802  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.767  -0.680  -2.806  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.404  -1.860  -0.321  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.709  -0.284  -2.762  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.710  -1.548  -0.208  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.075   0.013  -2.587  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.084  -0.268  -1.529  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.012  -2.406   0.166  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.543  -1.067   2.051  1.00  0.00           H  
HETATM   49  H24 UNL     1      -7.355  -1.789   0.373  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.448  -1.933   1.930  1.00  0.00           H  
HETATM   51  H26 UNL     1      -8.097  -0.125   1.979  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.412   0.405   2.277  1.00  0.00           H  
HETATM   53  H28 UNL     1      -7.907   0.768  -0.444  1.00  0.00           H  
HETATM   54  H29 UNL     1      -6.260   1.308   0.026  1.00  0.00           H  
HETATM   55  H30 UNL     1      -8.987   3.516  -0.328  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5   31
CONECT    4   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   24   25
CONECT   25   55
END

HMDB0010410
     RDKit          3D
Resolvin E1
 55 54  0  0  0  0  0  0  0  0999 V2000
    9.3653    0.7221    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    1.3822    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    0.9527    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.4371    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    1.4971    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    0.7389   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.2638   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.5825   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -0.7814   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -1.7238   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -3.0189   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.1978   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.3335   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -0.8046   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.0060   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.5195   -1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.6640   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.3470    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -0.7816    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804   -1.2766    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914    0.0188    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.0401    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    2.3024    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030    2.3212    2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1475    3.3966    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.3511    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    1.1942    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    0.8466    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.4654    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0069   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.3469    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -0.8492    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    2.5092    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.2436   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    2.3016   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.1123   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -0.7832   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.1585   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -1.7071   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -3.0673   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.6795   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -1.8600   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.2839   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.5476   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.0131   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836   -0.2684   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -2.4058    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.0670    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -1.7887    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4482   -1.9330    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967   -0.1254    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    0.4051    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9068    0.7677   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    1.3079    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9868    3.5159   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5S,12R,18R-Trihydroxy-6Z,8E,10E,14Z,16E-epa	HMDB
ResolvinE1	HMDB
RvE1	HMDB
5S,12R,18R-Trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid	HMDB
(6Z,8E,10E,14Z,16E)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoate	HMDB
Resolvin e1	MeSH

Chemical Formula

C₂₀H₃₀O₅

Average Molecular Weight

350.4492

Monoisotopic Molecular Weight

350.20932407

IUPAC Name

(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

Traditional Name

RvE1

CAS Registry Number

Not Available

SMILES

CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-

InChI Key

AOPOCGPBAIARAV-WEKRNNBPSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Cellular substructure

Membrane (HMDB: HMDB0010410)
Extracellular (HMDB: HMDB0010410)

Source

Exogenous

Exogenous (HMDB: HMDB0010410)

Food

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0010410)

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	0.045 g/L	ALOGPS
logP	4.24	ALOGPS
logP	2.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.1	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	13	ChemAxon
Refractivity	105.62 m³·mol⁻¹	ChemAxon
Polarizability	39.78 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]+	192.655	31661259
DarkChem	[M-H]-	190.812	31661259
DeepCCS	[M+H]+	184.506	30932474
DeepCCS	[M-H]-	182.148	30932474
DeepCCS	[M-2H]-	215.395	30932474
DeepCCS	[M+Na]+	190.622	30932474
AllCCS	[M+H]+	193.2	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	192.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.97 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.04 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6405 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2624.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	243.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	387.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1316.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	517.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1253.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	337.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resolvin E1	CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(O)=O	5258.9	Standard polar	33892256
Resolvin E1	CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(O)=O	2822.2	Standard non polar	33892256
Resolvin E1	CCC(O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC(O)=O	3022.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resolvin E1,1TMS,isomer #1	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C	3197.1	Semi standard non polar	33892256
Resolvin E1,1TMS,isomer #2	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C	3208.2	Semi standard non polar	33892256
Resolvin E1,1TMS,isomer #3	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C	3213.7	Semi standard non polar	33892256
Resolvin E1,1TMS,isomer #4	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C	3108.3	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3234.9	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #2	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3228.2	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #3	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3129.1	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #4	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3241.4	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #5	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3137.0	Semi standard non polar	33892256
Resolvin E1,2TMS,isomer #6	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3140.5	Semi standard non polar	33892256
Resolvin E1,3TMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3193.6	Semi standard non polar	33892256
Resolvin E1,3TMS,isomer #2	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3123.0	Semi standard non polar	33892256
Resolvin E1,3TMS,isomer #3	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3117.5	Semi standard non polar	33892256
Resolvin E1,3TMS,isomer #4	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3114.3	Semi standard non polar	33892256
Resolvin E1,4TMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3104.9	Semi standard non polar	33892256
Resolvin E1,1TBDMS,isomer #1	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3442.2	Semi standard non polar	33892256
Resolvin E1,1TBDMS,isomer #2	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3446.9	Semi standard non polar	33892256
Resolvin E1,1TBDMS,isomer #3	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3448.0	Semi standard non polar	33892256
Resolvin E1,1TBDMS,isomer #4	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3353.6	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3696.1	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #2	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3696.4	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #3	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3615.1	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #4	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3698.1	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #5	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=C\C(O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3614.0	Semi standard non polar	33892256
Resolvin E1,2TBDMS,isomer #6	CCC(O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3627.2	Semi standard non polar	33892256
Resolvin E1,3TBDMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)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	3936.5	Semi standard non polar	33892256
Resolvin E1,3TBDMS,isomer #2	CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(O)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	3879.7	Semi standard non polar	33892256
Resolvin E1,3TBDMS,isomer #3	CCC(/C=C/C=C\CC(O)/C=C/C=C/C=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	3884.9	Semi standard non polar	33892256
Resolvin E1,3TBDMS,isomer #4	CCC(O)/C=C/C=C\CC(/C=C/C=C/C=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	3878.2	Semi standard non polar	33892256
Resolvin E1,4TBDMS,isomer #1	CCC(/C=C/C=C\CC(/C=C/C=C/C=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)O[Si](C)(C)C(C)(C)C	4083.7	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 E1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5379000000-0d3673588a0031b08acc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E1 GC-MS (4 TMS) - 70eV, Positive	splash10-00bc-8210967000-0976f920f1060120fe1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resolvin E1 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 E1 10V, Positive-QTOF	splash10-0159-0009000000-e252805b2e27bc3c1cab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 20V, Positive-QTOF	splash10-014i-1389000000-7a8992692251f6c49531	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 40V, Positive-QTOF	splash10-00y4-5290000000-d748020e8e502628d78e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 10V, Negative-QTOF	splash10-000t-0009000000-ffa4ac439ea8272ee9e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 20V, Negative-QTOF	splash10-001j-1139000000-78e4bddeed4d6e6cde6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 40V, Negative-QTOF	splash10-0a4l-9240000000-efa75cec2a9f54c6c4ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 10V, Negative-QTOF	splash10-0002-0009000000-4c1cea37c93d8f998b31	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 20V, Negative-QTOF	splash10-0532-3169000000-ffe197b251029c976235	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 40V, Negative-QTOF	splash10-0mdm-8196000000-4e0efceab5d344aa2cf8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 10V, Positive-QTOF	splash10-0159-0029000000-ba12b81c9fae9ddea0db	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 20V, Positive-QTOF	splash10-014i-0179000000-f204b81647f9fc608b77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resolvin E1 40V, Positive-QTOF	splash10-00vi-9760000000-4e6727f754b2e1552a18	2021-09-25	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	0.001 +/- 0.000234 uM	Adult (>18 years old)	Not Specified	Normal	18953024	details
Blood	Detected and Quantified	0.001 +/- 0.00023 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.000521 +/- 0.00098 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

FDB027561

KNApSAcK ID

Not Available

Chemspider ID

35032053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25063347

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

Hasturk H, Kantarci A, Ohira T, Arita M, Ebrahimi N, Chiang N, Petasis NA, Levy BD, Serhan CN, Van Dyke TE: RvE1 protects from local inflammation and osteoclast- mediated bone destruction in periodontitis. FASEB J. 2006 Feb;20(2):401-3. Epub 2005 Dec 22. [PubMed:16373400 ]
Arita M, Bianchini F, Aliberti J, Sher A, Chiang N, Hong S, Yang R, Petasis NA, Serhan CN: Stereochemical assignment, antiinflammatory properties, and receptor for the omega-3 lipid mediator resolvin E1. J Exp Med. 2005 Mar 7;201(5):713-22. [PubMed:15753205 ]
Dona M, Fredman G, Schwab JM, Chiang N, Arita M, Goodarzi A, Cheng G, von Andrian UH, Serhan CN: Resolvin E1, an EPA-derived mediator in whole blood, selectively counterregulates leukocytes and platelets. Blood. 2008 Aug 1;112(3):848-55. doi: 10.1182/blood-2007-11-122598. Epub 2008 May 14. [PubMed:18480426 ]

Showing metabocard for Resolvin E1 (HMDB0010410)

MOL for HMDB0010410 (Resolvin E1)

3D MOL for HMDB0010410 (Resolvin E1)

3D SDF for HMDB0010410 (Resolvin E1)

3D-SDF for HMDB0010410 (Resolvin E1)

PDB for HMDB0010410 (Resolvin E1)

3D PDB for HMDB0010410 (Resolvin E1)

SMILES for HMDB0010410 (Resolvin E1)

INCHI for HMDB0010410 (Resolvin E1)

Structure for HMDB0010410 (Resolvin E1)

3D Structure for HMDB0010410 (Resolvin E1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra