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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:00:13 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062748

Secondary Accession Numbers

HMDB62748

Metabolite Identification

Common Name

20-hydroxylipoxin A4

Description

(5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds (5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-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


  Mrv1652303231707002D          

 37 36  0  0  1  0            999 V2000
   -1.8118    1.4289    0.0000 H   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
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 H   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
    0.3316    2.6664    0.0000 H   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
   -1.0974    4.3164    0.0000 H   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
    1.0461    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    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
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   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
  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  1  6  0  0  0
 29 31  1  1  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0062748
     RDKit          3D
20-hydroxylipoxin A4
 58 57  0  0  0  0  0  0  0  0999 V2000
   10.1039    1.5042    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    0.4933    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911   -0.7904    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433    0.6585   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -0.6913   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.6599   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    0.0380   -0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4556    1.3481   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.7502    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5948   -2.0616    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.2474    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.1694    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.3231    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    0.3730    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8393    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    0.8891    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.4608   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.5227   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.0266   -0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5584    2.3790   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    0.7918   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638   -0.6825   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -1.4967   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   -1.0153    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488   -1.1472   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.6835    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -1.2583    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.2383    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    1.2959   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.2917   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994   -1.2242    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -1.7315   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.1992   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.0803   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.7419   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.7818    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.0957   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0681    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.4904   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.6576    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.0329   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.1710    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    1.2633    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.0840   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    0.2102   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.4628    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    2.9455   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134    1.1535   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    1.3746   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.0703   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -0.8494   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880   -2.5431   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -1.4805    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.6990    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.0054    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6936   -0.4897   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139   -2.1744   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241   -1.4254    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  0
  9 36  1  1
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv1652303231707002D          

 37 36  0  0  1  0            999 V2000
   -1.8118    1.4289    0.0000 H   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
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 H   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
    0.3316    2.6664    0.0000 H   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
   -1.0974    4.3164    0.0000 H   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
    1.0461    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    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
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   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
  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  1  6  0  0  0
 29 31  1  1  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062748

> <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@@]([H])(O)CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/b3-1-,4-2+,11-6?,13-8+/t17-,18-,19+/m1/s1

> <INCHI_KEY>
JGHYLPPTOXKEKH-MCYSSMQBSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.231005882761345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
1.6139664533333329

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.658863253317975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339566182512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.435008912141952

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
106.27519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062748
     RDKit          3D
20-hydroxylipoxin A4
 58 57  0  0  0  0  0  0  0  0999 V2000
   10.1039    1.5042    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    0.4933    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911   -0.7904    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433    0.6585   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -0.6913   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.6599   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    0.0380   -0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4556    1.3481   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.7502    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5948   -2.0616    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.2474    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.1694    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.3231    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    0.3730    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8393    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    0.8891    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.4608   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.5227   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.0266   -0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5584    2.3790   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    0.7918   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638   -0.6825   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -1.4967   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   -1.0153    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488   -1.1472   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.6835    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -1.2583    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.2383    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    1.2959   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.2917   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994   -1.2242    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -1.7315   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.1992   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.0803   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.7419   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.7818    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.0957   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0681    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.4904   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.6576    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.0329   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.1710    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    1.2633    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.0840   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    0.2102   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.4628    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    2.9455   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134    1.1535   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    1.3746   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.0703   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -0.8494   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880   -2.5431   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -1.4805    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.6990    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.0054    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6936   -0.4897   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139   -2.1744   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241   -1.4254    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  0
  9 36  1  1
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -3.382   2.667   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -3.382   5.747   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       0.619   4.977   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -2.048   8.057   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       1.953   7.287   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       0.619   9.597   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.953   8.827   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       1.953  10.367   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       0.619  11.137   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -0.715  11.907   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.048   9.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.382  10.367   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.049  10.367   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.383   9.597   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.049  11.907   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.715   1.127   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.715   4.207   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.953   1.127   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       1.953   4.207   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+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   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0062748
HETATM    1  O1  UNL     1      10.104   1.504   1.028  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.458   0.493   0.674  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.891  -0.790   0.916  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.143   0.659  -0.051  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.582  -0.691  -0.357  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.300  -0.660  -1.110  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.168   0.038  -0.420  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.456   1.348  -0.184  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.867  -0.750   0.835  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.595  -2.062   0.429  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.644  -0.247   1.521  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.471  -0.169   0.934  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.271   0.323   1.605  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.107   0.373   0.938  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.105   0.839   1.518  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.236   0.889   0.874  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.319   0.461  -0.502  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.500   0.523  -1.144  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.702   1.027  -0.439  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.558   2.379  -0.103  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.962   0.792  -1.238  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.164  -0.683  -1.492  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.289  -1.497  -0.234  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.471  -1.015   0.578  1.00  0.00           C  
HETATM   25  C20 UNL     1      -8.749  -1.147  -0.212  1.00  0.00           C  
HETATM   26  O6  UNL     1      -9.799  -0.684   0.607  1.00  0.00           O  
HETATM   27  H1  UNL     1      10.458  -1.258   0.221  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.493   1.238   0.665  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.287   1.296  -0.936  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.342  -1.292  -0.943  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.499  -1.224   0.622  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.011  -1.732  -1.362  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.513  -0.199  -2.118  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.273  -0.080  -1.104  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.832   1.742  -1.008  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.720  -0.782   1.513  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.147  -2.096  -0.455  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.727   0.068   2.551  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.411  -0.490  -0.096  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.245   0.658   2.615  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.145   0.033  -0.082  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.045   1.171   2.581  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.152   1.263   1.380  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.497   0.084  -1.083  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.593   0.210  -2.171  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.797   0.463   0.510  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.623   2.946  -0.911  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.813   1.153  -0.629  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.984   1.375  -2.173  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.258  -1.070  -2.021  1.00  0.00           H  
HETATM   51  H25 UNL     1      -7.014  -0.849  -2.179  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.488  -2.543  -0.566  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.353  -1.480   0.335  1.00  0.00           H  
HETATM   54  H28 UNL     1      -7.494  -1.699   1.479  1.00  0.00           H  
HETATM   55  H29 UNL     1      -7.363   0.005   0.948  1.00  0.00           H  
HETATM   56  H30 UNL     1      -8.694  -0.490  -1.091  1.00  0.00           H  
HETATM   57  H31 UNL     1      -8.914  -2.174  -0.556  1.00  0.00           H  
HETATM   58  H32 UNL     1     -10.224  -1.425   1.094  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   25   54   55
CONECT   25   26   56   57
CONECT   26   58
END

HMDB0062748
     RDKit          3D
20-hydroxylipoxin A4
 58 57  0  0  0  0  0  0  0  0999 V2000
   10.1039    1.5042    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    0.4933    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911   -0.7904    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433    0.6585   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -0.6913   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.6599   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    0.0380   -0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4556    1.3481   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.7502    0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5948   -2.0616    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.2474    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.1694    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.3231    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    0.3730    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8393    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    0.8891    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.4608   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003    0.5227   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015    1.0266   -0.4390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5584    2.3790   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    0.7918   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638   -0.6825   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888   -1.4967   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4714   -1.0153    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7488   -1.1472   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7989   -0.6835    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -1.2583    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    1.2383    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    1.2959   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.2917   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994   -1.2242    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -1.7315   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.1992   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -0.0803   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.7419   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.7818    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.0957   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0681    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.4904   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.6576    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.0329   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.1710    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    1.2633    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.0840   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    0.2102   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.4628    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    2.9455   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134    1.1535   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    1.3746   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.0703   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0140   -0.8494   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880   -2.5431   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -1.4805    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4937   -1.6990    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.0054    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6936   -0.4897   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139   -2.1744   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2241   -1.4254    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  6
  8 35  1  0
  9 36  1  1
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  1
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5S,6R,7E,9E,11Z,15S)-5,6,15,20-Tetrahydroxyicosa-7,9,11,13-tetraenoate	Generator

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.47

Monoisotopic Molecular Weight

368.21988875

IUPAC Name

(5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,15S)-5,6,15,20-tetrahydroxyicosa-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@@]([H])(O)CCCCCO

InChI Identifier

InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/b3-1-,4-2+,11-6?,13-8+/t17-,18-,19+/m1/s1

InChI Key

JGHYLPPTOXKEKH-MCYSSMQBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatetraenoic acids

Alternative Parents

Substituents

Hydroxyeicosatetraenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary 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	0.087 g/l	ALOGPS
LogP	3.26	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	1.61	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	106.28 m³·mol⁻¹	ChemAxon
Polarizability	42.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.384	31661259
DarkChem	[M-H]-	194.144	31661259
DeepCCS	[M+H]+	194.378	30932474
DeepCCS	[M-H]-	192.563	30932474
DeepCCS	[M-2H]-	226.596	30932474
DeepCCS	[M+Na]+	200.827	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-hydroxylipoxin A4	[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@@]([H])(O)CCCCCO	4931.8	Standard polar	33892256
20-hydroxylipoxin A4	[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@@]([H])(O)CCCCCO	2902.8	Standard non polar	33892256
20-hydroxylipoxin A4	[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@@]([H])(O)CCCCCO	3187.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
20-hydroxylipoxin A4,1TMS,isomer #1	C[Si](C)(C)O[C@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)[C@@H](O)CCCC(=O)O	3425.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3422.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3382.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TMS,isomer #4	C[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)CCCCCO	3476.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TMS,isomer #5	C[Si](C)(C)OCCCCC[C@H](O)C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O	3497.7	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #1	C[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)CCCCCO	3462.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #10	C[Si](C)(C)OCCCCC[C@@H](C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)O[Si](C)(C)C	3520.0	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #2	C[Si](C)(C)OCCCCC[C@H](O)C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3467.6	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #3	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C	3439.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C	3382.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3380.0	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #6	C[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C)CCCCCO	3457.7	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #7	C[Si](C)(C)OCCCCC[C@H](O)C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3462.7	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C	3437.7	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TMS,isomer #9	C[Si](C)(C)OCCCCC[C@H](O)C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3449.6	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #1	C[Si](C)(C)O[C@H](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)CCCCCO	3442.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #10	C[Si](C)(C)OCCCCC[C@@H](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	3442.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C)O[Si](C)(C)C	3409.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #3	C[Si](C)(C)OCCCCC[C@@H](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	3460.2	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #4	C[Si](C)(C)OCCCCC[C@H](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	3432.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #5	C[Si](C)(C)OCCCCC[C@H](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	3389.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C	3379.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@H](O)/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C	3399.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #8	C[Si](C)(C)OCCCCC[C@H](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	3380.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TMS,isomer #9	C[Si](C)(C)OCCCCC[C@@H](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	3449.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C)O[Si](C)(C)C	3412.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TMS,isomer #2	C[Si](C)(C)OCCCCC[C@@H](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	3456.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TMS,isomer #3	C[Si](C)(C)OCCCCC[C@@H](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	3403.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TMS,isomer #4	C[Si](C)(C)OCCCCC[C@H](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	3378.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TMS,isomer #5	C[Si](C)(C)OCCCCC[C@@H](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	3383.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,5TMS,isomer #1	C[Si](C)(C)OCCCCC[C@@H](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	3391.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)[C@@H](O)CCCC(=O)O	3676.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3672.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3644.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)CCCCCO	3719.5	Semi standard non polar	33892256
20-hydroxylipoxin A4,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCCC[C@H](O)C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O	3737.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)CCCCCO	3956.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4009.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	3966.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C(C)(C)C	3932.2	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C(C)(C)C	3880.2	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO	3883.6	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H](C=C/C=C\C=C\C=C\[C@@H](O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)CCCCCO	3952.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	3959.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C(C)(C)C	3939.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	3947.6	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](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)CCCCCO	4207.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4219.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4178.9	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4231.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	4212.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	4169.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C=C[C@@H](O)CCCCCO)O[Si](C)(C)C(C)(C)C	4160.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C(C)(C)C	4170.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	4160.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4223.4	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C=C[C@H](CCCCCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4433.3	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4488.1	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4444.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCCCCC[C@H](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	4433.8	Semi standard non polar	33892256
20-hydroxylipoxin A4,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCCCCC[C@@H](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	4440.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxylipoxin A4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wn9-4953000000-165619dd66c05d1145bc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxylipoxin A4 GC-MS (4 TMS) - 70eV, Positive	splash10-00mp-8123297000-c595c83ccba2dc1a7ec3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxylipoxin A4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-hydroxylipoxin A4 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 - 20-hydroxylipoxin A4 10V, Positive-QTOF	splash10-0f89-0009000000-41ef6674318aa470e0c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 20V, Positive-QTOF	splash10-0kai-7079000000-616727a9c474ed9ac4cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 40V, Positive-QTOF	splash10-0006-9163000000-5341f18172f80a1ab6b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 10V, Negative-QTOF	splash10-014j-0009000000-e74d5fc8c62785804072	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 20V, Negative-QTOF	splash10-00kb-2149000000-e13600991e817d39fa94	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 40V, Negative-QTOF	splash10-0a4i-9360000000-9d87b34dc7b2468241f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 10V, Negative-QTOF	splash10-014j-0009000000-7375db4046e6c964a769	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 20V, Negative-QTOF	splash10-05o1-2329000000-bc435482c16a9bd48b67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 40V, Negative-QTOF	splash10-0k97-9462000000-7d3807e262950799699f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 10V, Positive-QTOF	splash10-0f89-0029000000-af8360937ebdaccd6cef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 20V, Positive-QTOF	splash10-0fur-1194000000-3fa070de61d86aac0fd6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-hydroxylipoxin A4 40V, Positive-QTOF	splash10-0ka9-5930000000-f3175d09d128009a3c1a	2021-09-24	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 20-hydroxylipoxin A4 (HMDB0062748)

MOL for HMDB0062748 (20-hydroxylipoxin A4)

3D MOL for HMDB0062748 (20-hydroxylipoxin A4)

3D SDF for HMDB0062748 (20-hydroxylipoxin A4)

3D-SDF for HMDB0062748 (20-hydroxylipoxin A4)

PDB for HMDB0062748 (20-hydroxylipoxin A4)

3D PDB for HMDB0062748 (20-hydroxylipoxin A4)

SMILES for HMDB0062748 (20-hydroxylipoxin A4)

INCHI for HMDB0062748 (20-hydroxylipoxin A4)

Structure for HMDB0062748 (20-hydroxylipoxin A4)

3D Structure for HMDB0062748 (20-hydroxylipoxin A4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra