Marvin  02241216452D          

 25 24  0  0  1  0            999 V2000
    8.8770  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8770  -11.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0204  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2742  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7032  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4177   -9.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4177  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321  -10.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7349  -10.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5214   -9.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598  -10.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7733   -9.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0204  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7349  -11.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4492  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638  -11.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8782  -11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059  -11.8977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3059  -12.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <ID>
CHEBI:63990

> <NAME>
6-epi-lipoxin A4

> <DEFINITION>
A C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds.

> <STAR>
3

> <SYNONYM>
epi-LXA4; epi-lipoxin A4; 6S-LXA4; 5S,6S-Lipoxin A4; 5S,6S,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid

> <IUPAC_NAME>
(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <FORMULA>
C20H32O5

> <MASS>
352.46510

> <MONOISOTOPIC_MASS>
352.22497

> <CHARGE>
0

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

> <INCHI>
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/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1

> <INCHIKEY>
IXAQOQZEOGMIQS-UZDWIPAXSA-N

> <REAXYS_REGISTRY_NUMBER>
4698642

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03040003

$$$$