LMFA03120012
  LIPID_MAPS_STRUCTURE_DATABASE

 27 28  0     0  0            999 V2000
    8.8904    7.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    8.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275    8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325    7.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275    7.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862    8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862    7.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147    9.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985    8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4752    8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520    8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2288    8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055    8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9823    8.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055    7.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984    7.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    7.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1052    7.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9819    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8590    8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    8.1411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    6.3606    0.0000 O   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  1  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
  5 25  1  6  0  0  0
  4 25  1  6  0  0  0
  4 26  1  1  0  0  0
  1 27  1  6  0  0  0
M  END
> <LM_ID>
LMFA03120012

> <COMMON_NAME>
10,11-epoxy-chlorovulone I

> <SYSTEMATIC_NAME>
methyl 9-oxo-10R-chloro-10,11S-epoxy-12S-hydroxy-5Z,7E13Z-prostatrienoate-cyclo[8,12]

> <FORMULA>
C21H29O5Cl

> <MASS>
396.17

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
VQTGQBDTRZNQSB-ZKVKOFCJSA-N

> <INCHI>
InChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-13-/t19-,20-,21+/m0/s1

> <SMILES>
[C@@]1(O)(C/C=C\CCCCC)[C@@H]2O[C@]2(Cl)C(=O)/C/1=C/C=C\CCCC(=O)OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
165255

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283226

> <LIPIDBANK_ID>
XPR8012

> <ALT_CATEGORIES>
Fatty Acyls [FA]; 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]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Oxo fatty acids [FA0106]; Hydroxy fatty acids [FA0105]; Epoxy fatty acids [FA0107]; Halogenated fatty acids [FA0109]

> <ALT_CLASS_LEVEL4S>
-; -; -; -; -

> <TAXONOMY>
153213

> <CITATION>
3435962

$$$$