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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:42:15 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062300

Secondary Accession Numbers

HMDB62300

Metabolite Identification

Common Name

15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid

Description

(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid belongs to the class of organic compounds known as lipoxins. These are eicosanoids with a trihydroxyicosatetraenoic acid skeleton (a c20-fatty acid, with the chain bearing three hydroxyl groups and four double bonds). Lipoxins have four double bonds, which are all conjugated. In some cases a hydroxyl group is substituted by a C=O group (5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303161704422D          

 35 34  0  0  1  0            999 V2000
    3.9039    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0062300
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.7932   -1.6706   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.2506   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.0080   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.0756   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.2926    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.9075    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.8883    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1704    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.4290    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.8958    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.6116    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.0228    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7588    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.1848    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.9131    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    1.3858    1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2026    2.4231    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.3261    0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9438   -0.0714    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.9836   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.0806   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.0276   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -2.0216   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.3554   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -2.6218   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -1.8644   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.8259    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940   -2.5912    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -2.0574   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -0.2817   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.5718   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -1.9215   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0464   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.1892    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    0.5367   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    1.1801    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1997    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8818    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.4932    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.6336    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.0440    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.7363    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1872    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.8990    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.8981    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    3.1422    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4499    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404    0.6975    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.4648   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.8345   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3506   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.6902   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.6075   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.6330   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -2.5906   -0.8948 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
  4  5  1  0
  5  6  1  0
  6  7  2  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  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 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  1
 17 46  1  0
 18 47  1  6
 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


  Mrv1652303161704422D          

 35 34  0  0  1  0            999 V2000
    3.9039    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062300

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9?,14-10+/t18-,19+/m1/s1

> <INCHI_KEY>
KMQGFEBCBYXSPZ-LJWKICLNSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67478149212964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4619835579999987

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658863250841502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339032631559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.170315174088265

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
103.44909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062300
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.7932   -1.6706   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.2506   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.0080   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.0756   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.2926    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.9075    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.8883    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1704    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.4290    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.8958    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.6116    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.0228    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7588    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.1848    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.9131    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    1.3858    1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2026    2.4231    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.3261    0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9438   -0.0714    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.9836   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.0806   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.0276   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -2.0216   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.3554   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -2.6218   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -1.8644   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.8259    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940   -2.5912    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -2.0574   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -0.2817   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.5718   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -1.9215   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0464   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.1892    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    0.5367   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    1.1801    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1997    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8818    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.4932    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.6336    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.0440    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.7363    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1872    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.8990    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.8981    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    3.1422    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4499    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404    0.6975    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.4648   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.8345   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3506   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.6902   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.6075   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.6330   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -2.5906   -0.8948 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
  4  5  1  0
  5  6  1  0
  6  7  2  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  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 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  1
 17 46  1  0
 18 47  1  6
 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                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0       7.287  10.367   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.954   9.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   8.057   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       7.287   7.287   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       4.620   7.287   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       3.286   8.057   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       5.954   4.977   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       1.953   5.747   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.953   4.207   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       3.286   1.897   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.620  10.367   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       4.620  11.907   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       3.286   9.597   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.620   8.827   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       1.953  10.367   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.953  11.907   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       0.619   9.597   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.715  10.367   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0062300
HETATM    1  C1  UNL     1       8.793  -1.671  -0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.052  -1.251  -1.417  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.580  -1.008  -1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.441   0.076  -0.091  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.964   0.293   0.201  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.372  -0.908   0.810  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.183  -1.888   1.062  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.010  -1.170   1.177  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.987  -0.429   1.080  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.870   0.896   0.580  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.732   1.612   0.511  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.504   1.023   0.975  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.626   1.759   0.895  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.859   1.185   1.353  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.966   1.913   1.272  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.276   1.386   1.725  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.203   2.423   1.658  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.653   0.326   0.648  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.944  -0.071   1.007  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.700   0.984  -0.671  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.061   0.081  -1.787  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.126  -1.028  -2.070  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.924  -2.022  -1.014  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.762  -2.355  -0.614  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.040  -2.622  -0.429  1.00  0.00           O  
HETATM   26  H1  UNL     1       9.841  -1.864  -0.466  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.838  -0.826   0.573  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.394  -2.591   0.272  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.111  -2.057  -2.150  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.472  -0.282  -1.751  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.170  -0.572  -2.077  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.038  -1.921  -0.951  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.848   1.046  -0.433  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.909  -0.189   0.884  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.463   0.537  -0.786  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.872   1.180   0.857  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.792  -2.200   1.627  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.036  -0.882   1.442  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.715   1.493   0.193  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.750   2.634   0.105  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.559   0.044   1.372  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.563   2.736   0.498  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.956   0.187   1.765  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.895   2.899   0.869  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.228   0.898   2.699  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.930   3.142   1.041  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.907  -0.450   0.795  1.00  0.00           H  
HETATM   48  H23 UNL     1      -7.540   0.697   0.843  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.717   1.465  -0.954  1.00  0.00           H  
HETATM   50  H25 UNL     1      -6.440   1.835  -0.601  1.00  0.00           H  
HETATM   51  H26 UNL     1      -7.082  -0.351  -1.512  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.206   0.690  -2.739  1.00  0.00           H  
HETATM   53  H28 UNL     1      -5.508  -1.607  -2.976  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.122  -0.633  -2.437  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.935  -2.591  -0.895  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7    8
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   18   45
CONECT   17   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

HMDB0062300
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.7932   -1.6706   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.2506   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -1.0080   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.0756   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.2926    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.9075    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.8883    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1704    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.4290    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.8958    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.6116    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    1.0228    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.7588    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.1848    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.9131    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    1.3858    1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2026    2.4231    1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.3261    0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9438   -0.0714    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999    0.9836   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.0806   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.0276   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -2.0216   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.3554   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404   -2.6218   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -1.8644   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.8259    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940   -2.5912    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -2.0574   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724   -0.2817   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.5718   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -1.9215   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    1.0464   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.1892    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    0.5367   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    1.1801    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.1997    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8818    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    1.4932    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.6336    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.0440    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    2.7363    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1872    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.8990    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.8981    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    3.1422    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4499    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404    0.6975    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    1.4648   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    1.8345   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -0.3506   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.6902   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.6075   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.6330   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346   -2.5906   -0.8948 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
  4  5  1  0
  5  6  1  0
  6  7  2  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  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
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 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  1
 17 46  1  0
 18 47  1  6
 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,6R,7E,9E,11Z)-5,6-Dihydroxy-15-oxoicosa-7,9,11,13-tetraenoate	Generator
15-oxo-5S,6R-Dihydroxy-7E,9E,11Z,13E-eicosatetraenoate	Generator
15-keto-Lipoxin a4	HMDB
15-keto-LXA4	HMDB
15-oxo-LXA4	HMDB

Chemical Formula

C₂₀H₃₀O₅

Average Molecular Weight

350.455

Monoisotopic Molecular Weight

350.209324066

IUPAC Name

(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9?,14-10+/t18-,19+/m1/s1

InChI Key

KMQGFEBCBYXSPZ-LJWKICLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lipoxins. These are eicosanoids with a trihydroxyicosatetraenoic acid skeleton (a c20-fatty acid, with the chain bearing three hydroxyl groups and four double bonds). Lipoxins have four double bonds, which are all conjugated. In some cases a hydroxyl group is substituted by a C=O group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Lipoxins

Alternative Parents

Substituents

Lipoxin
Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
1,2-diol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.03 g/l	ALOGPS
LogP	3.58	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	3.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	103.45 m³·mol⁻¹	ChemAxon
Polarizability	40.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.323	30932474
DeepCCS	[M-H]-	191.498	30932474
DeepCCS	[M-2H]-	225.312	30932474
DeepCCS	[M+Na]+	199.087	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.5	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O)=C(/[H])C([H])=C([H])C(=O)CCCCC	4616.7	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O)=C(/[H])C([H])=C([H])C(=O)CCCCC	2521.8	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O)=C(/[H])C([H])=C([H])C(=O)CCCCC	2866.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3146.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TMS,isomer #2	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3145.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TMS,isomer #3	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3120.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TMS,isomer #4	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3331.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3167.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #2	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3114.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #3	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3290.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #4	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3107.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #5	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3277.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TMS,isomer #6	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3251.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3150.3	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TMS,isomer #2	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3281.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TMS,isomer #3	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3244.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TMS,isomer #4	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3228.6	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3251.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2953.8	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3176.8	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TBDMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	3404.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TBDMS,isomer #2	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3397.6	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TBDMS,isomer #3	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3383.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,1TBDMS,isomer #4	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3555.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3666.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #2	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3632.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #3	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3764.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #4	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3630.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #5	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3759.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,2TBDMS,isomer #6	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3743.6	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TBDMS,isomer #1	CCCCCC(=O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3918.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TBDMS,isomer #2	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4020.3	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TBDMS,isomer #3	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3977.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,3TBDMS,isomer #4	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O)[C@H](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	3978.3	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TBDMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](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	4229.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TBDMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](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	3717.6	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid,4TBDMS,isomer #1	CCCCC=C(C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](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	3389.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yi-6962000000-1bf61b86591fb72228df	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0zi0-9032750000-584abc8ab27c23b55d06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 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 - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 10V, Positive-QTOF	splash10-00lr-0019000000-bdf2953ec33a91eb4f78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 20V, Positive-QTOF	splash10-0lel-9275000000-a4c785890a9c93474fff	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 40V, Positive-QTOF	splash10-0fdo-9330000000-6f7400171a295dbaad98	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 10V, Negative-QTOF	splash10-0002-0019000000-91ba750881151b1b6f23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 20V, Negative-QTOF	splash10-001j-6389000000-735091d2988d3332db8c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 40V, Negative-QTOF	splash10-0a4i-9550000000-de0e3ea0dbcd9d0ff7d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 10V, Negative-QTOF	splash10-001i-0019000000-220d01930fd6d3ce0184	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 20V, Negative-QTOF	splash10-01q9-3359000000-0c2822c9777c1cf82990	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 40V, Negative-QTOF	splash10-053g-9860000000-da0dad1de4e44485b665	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 10V, Positive-QTOF	splash10-00lr-0149000000-e554d84027fc668543a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 20V, Positive-QTOF	splash10-01c0-2495000000-892636c4eae40d0f803b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid 40V, Positive-QTOF	splash10-00e9-6930000000-a788967814cb3a75c5c3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid (HMDB0062300)

MOL for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

3D MOL for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

3D SDF for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

3D-SDF for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

PDB for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

3D PDB for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

SMILES for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

INCHI for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

Structure for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

3D Structure for HMDB0062300 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra