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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:41:53 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062291

Secondary Accession Numbers

HMDB62291

Metabolite Identification

Common Name

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

Description

13,14-dihydro-15-oxolipoxin A4, also known as DHK-lxa4, belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 13,14-dihydro-15-oxolipoxin A4 is considered to be an eicosanoid lipid molecule. 13,14-dihydro-15-oxolipoxin A4 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303161704412D          

 33 32  0  0  1  0            999 V2000
    2.9980    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5691   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0062291
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.2435   -1.2713   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -1.1931    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    0.2047    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    0.4841   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.8938   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.2926   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.4647   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    3.6108   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    3.6019   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.1626    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.1053    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    1.2400    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.1764    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6820    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.7329    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.6623   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7803   -2.3305   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.4440    0.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9965   -3.3061   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -1.0514    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -0.6017    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.3783    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7977    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -1.3239    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.3148    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215   -1.9552   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990   -0.2465   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -1.6350   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.5008    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -1.8731    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.9687    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    0.3097    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.4157   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.1936   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.5628   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    1.9007    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    3.9338   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    4.3437   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    4.6903   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    3.0590   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    3.7475    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    1.8836    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4439   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.0292    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.4663   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.8957    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.7117    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -3.0176   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.6762    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8634   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.2874    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9529   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    0.4539    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.4841    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -2.4434    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -1.3885   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    0.3866    2.2553 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  1  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
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  1
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END


  Mrv1652303161704412D          

 33 32  0  0  1  0            999 V2000
    2.9980    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5691   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062291

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/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/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1

> <INCHI_KEY>
FPRPRBFSKMFXRV-JWVNNVTNSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.327629993398006

> <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-trienoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.464160068333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658865129237427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339032311918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.170315174086335

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.3558

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhk-LXA4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062291
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.2435   -1.2713   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -1.1931    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    0.2047    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    0.4841   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.8938   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.2926   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.4647   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    3.6108   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    3.6019   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.1626    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.1053    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    1.2400    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.1764    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6820    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.7329    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.6623   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7803   -2.3305   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.4440    0.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9965   -3.3061   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -1.0514    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -0.6017    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.3783    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7977    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -1.3239    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.3148    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215   -1.9552   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990   -0.2465   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -1.6350   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.5008    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -1.8731    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.9687    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    0.3097    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.4157   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.1936   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.5628   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    1.9007    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    3.9338   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    4.3437   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    4.6903   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    3.0590   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    3.7475    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    1.8836    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4439   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.0292    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.4663   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.8957    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.7117    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -3.0176   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.6762    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8634   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.2874    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9529   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    0.4539    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.4841    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -2.4434    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -1.3885   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    0.3866    2.2553 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  1  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
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  1
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  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       5.596   6.311   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       2.929   4.771   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       4.263   2.461   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.596   1.691   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       2.929   1.691   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       1.595   2.461   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.929   0.151   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       4.263  -0.619   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       1.595  -0.619   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       0.262   0.151   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       1.595  -2.159   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.929  -1.389   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       2.929  -2.929   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.262  -2.929   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       0.262  -1.389   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      -1.072  -2.159   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.262  -4.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.072  -5.239   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.072  -6.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.406  -7.549   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.406  -9.089   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.739  -6.779   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0062291
HETATM    1  C1  UNL     1      -7.244  -1.271  -1.100  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.658  -1.193   0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.143   0.205   0.507  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.075   0.484  -0.543  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.591   1.894  -0.288  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.532   2.293  -1.257  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.192   1.465  -2.091  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.886   3.611  -1.258  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.497   3.602  -0.618  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.606   3.163   0.776  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.015   2.105   1.295  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.164   1.240   0.494  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.436   0.176   1.000  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.294  -0.682   0.163  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.867  -1.733   0.734  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.753  -2.662  -0.029  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.780  -2.331  -1.380  1.00  0.00           O  
HETATM   18  C16 UNL     1       4.178  -2.444   0.501  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.996  -3.306  -0.246  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.555  -1.051   0.137  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.909  -0.602   0.555  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.060  -1.378   0.021  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.318  -0.798   0.523  1.00  0.00           C  
HETATM   24  O4  UNL     1       9.405  -1.324   0.213  1.00  0.00           O  
HETATM   25  O5  UNL     1       8.295   0.315   1.326  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.122  -1.955  -1.143  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.499  -0.246  -1.421  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.425  -1.635  -1.771  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.389  -1.501   1.064  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.761  -1.873   0.385  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.942   0.969   0.394  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.686   0.310   1.526  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.531   0.416  -1.546  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.208  -0.194  -0.407  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.474   2.563  -0.363  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.135   1.901   0.725  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.778   3.934  -2.315  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.540   4.344  -0.760  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.179   4.690  -0.661  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.827   3.059  -1.263  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.228   3.748   1.474  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.180   1.884   2.364  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.001   1.444  -0.541  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.269  -0.029   2.038  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.454  -0.466  -0.883  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.665  -1.896   1.793  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.434  -3.712   0.128  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.257  -3.018  -1.905  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.153  -2.676   1.563  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.130  -2.863  -1.122  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.830  -0.287   0.551  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.424  -0.953  -0.974  1.00  0.00           H  
HETATM   53  H28 UNL     1       6.038   0.454   0.171  1.00  0.00           H  
HETATM   54  H29 UNL     1       5.988  -0.484   1.666  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.067  -2.443   0.344  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.019  -1.388  -1.093  1.00  0.00           H  
HETATM   57  H32 UNL     1       7.930   0.387   2.255  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   37   38
CONECT    9   10   39   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   18   47
CONECT   17   48
CONECT   18   19   20   49
CONECT   19   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   24   25
CONECT   25   57
END

HMDB0062291
     RDKit          3D
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid
 57 56  0  0  0  0  0  0  0  0999 V2000
   -7.2435   -1.2713   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585   -1.1931    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    0.2047    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    0.4841   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    1.8938   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    2.2926   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    1.4647   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    3.6108   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    3.6019   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.1626    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.1053    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    1.2400    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.1764    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.6820    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.7329    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.6623   -0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7803   -2.3305   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.4440    0.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9965   -3.3061   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -1.0514    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -0.6017    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.3783    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7977    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051   -1.3239    0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.3148    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215   -1.9552   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990   -0.2465   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -1.6350   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.5008    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -1.8731    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.9687    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864    0.3097    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.4157   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.1936   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736    2.5628   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    1.9007    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    3.9338   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    4.3437   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    4.6903   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    3.0590   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    3.7475    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    1.8836    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4439   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.0292    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.4663   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -1.8957    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.7117    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -3.0176   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.6762    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -2.8634   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.2874    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9529   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    0.4539    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -0.4841    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -2.4434    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193   -1.3885   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    0.3866    2.2553 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  1  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
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  6
 17 48  1  0
 18 49  1  1
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13,14-Dihydro-15-keto-lipoxin a4	ChEBI
13,14-Dihydro-15-keto-lxa4	ChEBI
15-oxo-5S,6R-Dihydroxy-7E,9E,11Z-eicosatrienoic acid	ChEBI
DHK-LXA4	ChEBI
15-oxo-5S,6R-Dihydroxy-7E,9E,11Z-eicosatrienoate	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.471

Monoisotopic Molecular Weight

352.22497413

IUPAC Name

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

Traditional Name

dhk-LXA4

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O5/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/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1

InChI Key

FPRPRBFSKMFXRV-JWVNNVTNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:63993 )
icosanoid (CHEBI:63993 )
oxo fatty acid (CHEBI:63993 )
trienoic fatty acid (CHEBI:63993 )
hydroxy fatty acid (CHEBI:63993 )
Lipoxins (LMFA03040008 )

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	0.042 g/l	ALOGPS
LogP	3.57	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	3.46	ChemAxon
logS	-3.9	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	15	ChemAxon
Refractivity	102.36 m³·mol⁻¹	ChemAxon
Polarizability	41.33 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]+	191.101	31661259
DarkChem	[M-H]-	190.27	31661259
DeepCCS	[M+H]+	199.9	30932474
DeepCCS	[M-H]-	198.075	30932474
DeepCCS	[M-2H]-	231.315	30932474
DeepCCS	[M+Na]+	205.506	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid	[H]\C(CCC(=O)CCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O	4532.9	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid	[H]\C(CCC(=O)CCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O	2633.9	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid	[H]\C(CCC(=O)CCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O	2831.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TMS,isomer #1	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3082.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TMS,isomer #2	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3078.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TMS,isomer #3	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3053.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TMS,isomer #4	CCCCC=C(CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3219.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TMS,isomer #5	CCCCCC(=CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3210.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #1	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3112.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #2	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3061.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #3	CCCCCC(=CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3194.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #4	CCCCC=C(CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3208.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #5	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3058.3	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #6	CCCCCC(=CC/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3187.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #7	CCCCC=C(CC/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3193.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #8	CCCCCC(=CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3150.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TMS,isomer #9	CCCCC=C(CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3155.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #1	CCCCCC(=O)CC/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	3094.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #2	CCCCCC(=CC/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	3194.3	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #3	CCCCC=C(CC/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	3194.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #4	CCCCCC(=CC/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	3140.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #5	CCCCC=C(CC/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	3152.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #6	CCCCCC(=CC/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	3129.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TMS,isomer #7	CCCCC=C(CC/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	3133.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #1	CCCCCC(=CC/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	3143.4	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #1	CCCCCC(=CC/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	2909.0	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #1	CCCCCC(=CC/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	3121.5	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #2	CCCCC=C(CC/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	3146.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #2	CCCCC=C(CC/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	2897.0	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TMS,isomer #2	CCCCC=C(CC/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	3091.4	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TBDMS,isomer #1	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	3340.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TBDMS,isomer #2	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3330.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TBDMS,isomer #3	CCCCCC(=O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	3316.5	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TBDMS,isomer #4	CCCCC=C(CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3473.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,1TBDMS,isomer #5	CCCCCC(=CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3467.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #1	CCCCCC(=O)CC/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	3602.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #2	CCCCCC(=O)CC/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	3550.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #3	CCCCCC(=CC/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	3679.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #4	CCCCC=C(CC/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	3675.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #5	CCCCCC(=O)CC/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	3547.6	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #6	CCCCCC(=CC/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	3672.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #7	CCCCC=C(CC/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	3663.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #8	CCCCCC(=CC/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	3654.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,2TBDMS,isomer #9	CCCCC=C(CC/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	3648.8	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #1	CCCCCC(=O)CC/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	3839.7	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #2	CCCCCC(=CC/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	3938.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #3	CCCCC=C(CC/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	3920.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #4	CCCCCC(=CC/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	3895.1	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #5	CCCCC=C(CC/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	3880.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #6	CCCCCC(=CC/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	3889.9	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,3TBDMS,isomer #7	CCCCC=C(CC/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	3872.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #1	CCCCCC(=CC/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	4139.2	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #1	CCCCCC(=CC/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	3616.5	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #1	CCCCCC(=CC/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	3327.7	Standard polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #2	CCCCC=C(CC/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	4108.0	Semi standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #2	CCCCC=C(CC/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	3595.3	Standard non polar	33892256
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid,4TBDMS,isomer #2	CCCCC=C(CC/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	3302.9	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-eicosatrienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ti-7962000000-ed25fb58578576d97f69	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0zi0-9013740000-cee3ef99b520803d2b19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic 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-eicosatrienoic 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-eicosatrienoic acid 10V, Positive-QTOF	splash10-00kr-0019000000-ca521c3d06c562e77a7d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 20V, Positive-QTOF	splash10-05n0-9254000000-a28a5d8914f2d6b5c722	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 40V, Positive-QTOF	splash10-006x-9220000000-767c06f5b5a52f0a711f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 10V, Negative-QTOF	splash10-0udi-0009000000-16eb68133f871d8454a4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 20V, Negative-QTOF	splash10-0kai-5589000000-50f30aad83d3e4c2b081	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 40V, Negative-QTOF	splash10-0bt9-9640000000-828d47bcc7f668eea5d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 10V, Positive-QTOF	splash10-014r-1119000000-c34398f20e4104da6f23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 20V, Positive-QTOF	splash10-059l-9784000000-4b0bd0e353ef9b9086d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 40V, Positive-QTOF	splash10-0096-9600000000-19c9d4093e786839d46c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 10V, Negative-QTOF	splash10-0udi-0009000000-876e48dd9dad3b7a217e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 20V, Negative-QTOF	splash10-0l1r-5579000000-fb5fbb17ceee35741f3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid 40V, Negative-QTOF	splash10-0a4m-9610000000-360a9bfd5a07f664fd53	2021-09-23	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

52921885

PDB ID

Not Available

ChEBI ID

63993

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-eicosatrienoic acid (HMDB0062291)

MOL for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

3D MOL for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

3D SDF for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

3D-SDF for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

PDB for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

3D PDB for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

SMILES for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

INCHI for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

Structure for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

3D Structure for HMDB0062291 (15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra