
 5-oxo-20-HETE

 54 53  0  0  0  0  0  0  0  0999 V2000
   -2.8188   -1.2098   -5.1819 C   0  0  0  0  0
   -3.0983   -1.5748   -3.7227 C   0  0  0  0  0
   -2.0034   -2.4799   -3.1536 C   0  0  0  0  0
   -2.3013   -2.8561   -1.7299 C   0  0  0  0  0
   -2.7080   -4.0805   -1.3580 C   0  0  0  0  0
   -3.0514   -4.4770    0.0488 C   0  0  0  0  0
   -4.5406   -4.5249    0.2245 C   0  0  0  0  0
   -5.2744   -5.6506    0.2320 C   0  0  0  0  0
   -6.7741   -5.6575    0.3149 C   0  0  0  0  0
   -7.3691   -5.8131   -1.0549 C   0  0  0  0  0
   -8.2794   -6.7375   -1.3955 C   0  0  0  0  0
   -8.7905   -6.8473   -2.7451 C   0  0  0  0  0
   -9.7749   -7.6889   -3.0836 C   0  0  0  0  0
  -10.3202   -7.8569   -4.4599 C   0  0  0  0  0
  -11.3068   -8.5789   -4.6095 O   0  0  0  0  0
   -9.6435   -7.2055   -5.6498 C   0  0  0  0  0
   -8.4811   -8.0627   -6.1385 C   0  0  0  0  0
   -7.7793   -7.4303   -7.3325 C   0  0  0  0  0
   -6.6556   -8.3093   -7.8014 C   0  0  0  0  0
   -5.5165   -8.3109   -7.3688 O   0  0  0  0  0
   -7.0386   -9.1770   -8.7559 O   0  0  0  0  0
   -3.9375   -0.3466   -5.7622 C   0  0  0  0  0
   -3.6700    0.0176   -7.2167 C   0  0  0  0  0
   -4.7288    0.8251   -7.7136 O   0  0  0  0  0
   -1.8650   -0.6729   -5.2498 H   0  0  0  0  0
   -2.7183   -2.1254   -5.7773 H   0  0  0  0  0
   -4.0690   -2.0828   -3.6545 H   0  0  0  0  0
   -3.1742   -0.6587   -3.1233 H   0  0  0  0  0
   -1.0347   -1.9674   -3.1864 H   0  0  0  0  0
   -1.9061   -3.3778   -3.7762 H   0  0  0  0  0
   -2.1921   -2.0717   -0.9838 H   0  0  0  0  0
   -2.8326   -4.8566   -2.1113 H   0  0  0  0  0
   -2.6306   -3.7705    0.7739 H   0  0  0  0  0
   -2.5951   -5.4503    0.2647 H   0  0  0  0  0
   -5.0380   -3.5599    0.3027 H   0  0  0  0  0
   -4.7874   -6.6173    0.1222 H   0  0  0  0  0
   -7.1395   -4.7201    0.7513 H   0  0  0  0  0
   -7.0909   -6.4633    0.9870 H   0  0  0  0  0
   -7.0157   -5.1005   -1.7989 H   0  0  0  0  0
   -8.6491   -7.4381   -0.6490 H   0  0  0  0  0
   -8.3197   -6.2032   -3.4832 H   0  0  0  0  0
  -10.2578   -8.3217   -2.3443 H   0  0  0  0  0
   -9.3266   -6.1878   -5.4029 H   0  0  0  0  0
  -10.3952   -7.0981   -6.4417 H   0  0  0  0  0
   -8.8491   -9.0611   -6.4084 H   0  0  0  0  0
   -7.7581   -8.2201   -5.3284 H   0  0  0  0  0
   -7.3579   -6.4529   -7.0715 H   0  0  0  0  0
   -8.4752   -7.2607   -8.1621 H   0  0  0  0  0
   -6.2338   -9.7048   -8.9435 H   0  0  0  0  0
   -4.0545    0.5718   -5.1736 H   0  0  0  0  0
   -4.8975   -0.8731   -5.6900 H   0  0  0  0  0
   -3.5916   -0.8762   -7.8441 H   0  0  0  0  0
   -2.7397    0.5860   -7.3112 H   0  0  0  0  0
   -5.5482    0.3054   -7.6510 H   0  0  0  0  0
  1 22  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
5-oxo-20-HETE

>  <PubChem CID>
73755178

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
(6E,8Z,11Z,14Z)-20-hydroxy-5-oxoicosa-6,8,11,14-tetraenoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,21H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,15-12+

>  <InChI Key>
DTSRZRUIWKDHMR-DHYYJNSCSA-N

