Mrv0541 06051414192D          

 21 20  0  0  0  0            999 V2000
    9.0631   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.4944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3472   -2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -3.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
M  END
> <ID>
CHEBI:34496

> <NAME>
9(S)-HODE

> <DEFINITION>
A 9-HODE in which the 9-hydroxy group has S-stereochemistry.

> <STAR>
3

> <SYNONYM>
9(S)-HODE; (9S)-Hydroxyoctadecadinoiec acid; (9S)-Hydroxyoctadecadienoic acid; (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid

> <IUPAC_NAME>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

> <FORMULA>
C18H32O3

> <MASS>
296.44490

> <MONOISOTOPIC_MASS>
296.23514

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

> <INCHIKEY>
NPDSHTNEKLQQIJ-UINYOVNOSA-N

> <CAS_REGISTRY_NUMBER>
73543-67-6

> <REAXYS_REGISTRY_NUMBER>
1914445

> <KEGG_COMPOUND_ACCESSION>
C14767

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050278

> <PDBECHEM_ACCESSION>
9HO

$$$$