
 5-Oxo-15-hete

 54 53  0  0  0  0  0  0  0  0999 V2000
    7.9794    8.0053   -0.5438 C   0  0  0  0  0
    7.0461    6.8364   -0.8147 C   0  0  0  0  0
    7.3425    5.6564    0.1102 C   0  0  0  0  0
    6.4333    4.4657   -0.2028 C   0  0  0  0  0
    6.7403    3.2767    0.7111 C   0  0  0  0  0
    5.8645    2.0417    0.4429 C   0  0  0  0  0
    6.1078    1.4369   -0.9165 C   0  0  0  0  0
    6.5992    0.2150   -1.1823 C   0  0  0  0  0
    6.8368   -0.2467   -2.5298 C   0  0  0  0  0
    7.3874   -1.4390   -2.8042 C   0  0  0  0  0
    7.6922   -1.9183   -4.1939 C   0  0  0  0  0
    9.1750   -2.0576   -4.3900 C   0  0  0  0  0
    9.7868   -3.2055   -4.7187 C   0  0  0  0  0
   11.2218   -3.3074   -4.8667 C   0  0  0  0  0
   11.8274   -4.4440   -5.2372 C   0  0  0  0  0
   13.2981   -4.6301   -5.3819 C   0  0  0  0  0
   13.7083   -5.7202   -5.7827 O   0  0  0  0  0
   14.2636   -3.5266   -5.0007 C   0  0  0  0  0
   14.5539   -3.5592   -3.5044 C   0  0  0  0  0
   15.5580   -2.4861   -3.1064 C   0  0  0  0  0
   15.8195   -2.5396   -1.6292 C   0  0  0  0  0
   15.1617   -1.9898   -0.7630 O   0  0  0  0  0
   16.8649   -3.3262   -1.3134 O   0  0  0  0  0
    6.1186    1.0842    1.4674 O   0  0  0  0  0
    7.7453    8.8401   -1.2122 H   0  0  0  0  0
    9.0233    7.7200   -0.7108 H   0  0  0  0  0
    7.8797    8.3570    0.4880 H   0  0  0  0  0
    7.1547    6.5275   -1.8611 H   0  0  0  0  0
    6.0088    7.1635   -0.6792 H   0  0  0  0  0
    7.2057    5.9621    1.1543 H   0  0  0  0  0
    8.3909    5.3550   -0.0043 H   0  0  0  0  0
    6.5725    4.1847   -1.2524 H   0  0  0  0  0
    5.3837    4.7596   -0.0810 H   0  0  0  0  0
    6.6087    3.5799    1.7582 H   0  0  0  0  0
    7.7996    3.0018    0.6183 H   0  0  0  0  0
    4.8066    2.3153    0.5193 H   0  0  0  0  0
    5.8423    2.0805   -1.7524 H   0  0  0  0  0
    6.8514   -0.4634   -0.3707 H   0  0  0  0  0
    6.5762    0.4260   -3.3450 H   0  0  0  0  0
    7.6547   -2.1160   -1.9950 H   0  0  0  0  0
    7.3054   -1.2194   -4.9448 H   0  0  0  0  0
    7.1785   -2.8734   -4.3566 H   0  0  0  0  0
    9.7572   -1.1487   -4.2455 H   0  0  0  0  0
    9.1961   -4.1074   -4.8693 H   0  0  0  0  0
   11.7919   -2.4089   -4.6475 H   0  0  0  0  0
   11.2556   -5.3409   -5.4604 H   0  0  0  0  0
   13.8802   -2.5537   -5.3218 H   0  0  0  0  0
   15.1877   -3.6857   -5.5700 H   0  0  0  0  0
   14.9368   -4.5490   -3.2232 H   0  0  0  0  0
   13.6256   -3.4256   -2.9349 H   0  0  0  0  0
   15.1835   -1.4845   -3.3471 H   0  0  0  0  0
   16.5049   -2.6050   -3.6454 H   0  0  0  0  0
   16.9026   -3.2995   -0.3342 H   0  0  0  0  0
    7.0789    0.9369    1.4904 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
5-Oxo-15-hete

>  <PubChem CID>
6438757

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
(6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosa-6,8,11,13-tetraenoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC=CCC=CC=CC(=O)CCCC(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1

>  <InChI Key>
RIUDRKHGFDAKPO-WWWYWCMOSA-N

