LMFA03120014
  LIPID_MAPS_STRUCTURE_DATABASE

 26 26  0     0  0            999 V2000
    8.7112    7.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112    8.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    8.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    7.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    8.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025    8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    9.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2868    8.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612    8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    8.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9102    8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7846    8.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9102    7.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2867    6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354    6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7842    6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589    8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    7.8752    0.0000 I   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
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  2  0  0  0  0
  7 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 16 24  1  0  0  0  0
  1 25  1  6  0  0  0
  4 26  1  0  0  0  0
M  END
> <LM_ID>
LMFA03120014

> <COMMON_NAME>
Iodovulone I

> <SYSTEMATIC_NAME>
methyl 9-oxo-10-iodo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]

> <FORMULA>
C21H29O4I

> <MASS>
472.11

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WBVIHDHLOOPYQN-DJKWDOPVSA-N

> <INCHI>
InChI=1S/C21H29IO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1

> <SMILES>
[C@@]1(O)(C/C=C\CCCCC)C=C(I)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
179352

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283228

> <LIPIDBANK_ID>
XPR8014

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Oxo fatty acids [FA0106]; Hydroxy fatty acids [FA0105]; Carbocyclic fatty acids [FA0114]

> <ALT_CLASS_LEVEL4S>
-; -; -; -

> <TAXONOMY>
153213

> <CITATION>
-

$$$$