LMFA03120058
  LIPID_MAPS_STRUCTURE_DATABASE

 30 30  0  0  0  0  0  0  0  0999 V2000
    7.4434    6.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4434    6.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6198    7.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    5.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    7.4589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1440    5.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    7.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098    5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5096    5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    8.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    8.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    9.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940    7.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939    7.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8940    7.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439    7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439    8.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938    7.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1439    7.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    6.4925    0.0000 Br  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  1  6  0  0  0
  6 21  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 10  1  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
 15 14  1  0  0  0  0
  1 16  1  6  0  0  0
  4 30  1  0  0  0  0
  6 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <LM_ID>
LMFA03120058

> <COMMON_NAME>
 7-Acetoxy-7,8-dihydrobromovulone II 

> <SYSTEMATIC_NAME>
methyl 7S-acetoxy-9-oxo-10-bromo-12S-hydroxy-5E,10Z,13Z-prostatrienoate-cyclo[8R,12]

> <FORMULA>
C23H33BrO6

> <MASS>
484.15

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KJIAAYSMTGAUFU-NRPCDHBGSA-N

> <INCHI>
InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
165256

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11827002

> <LIPIDBANK_ID>
-

> <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]; Halogenated fatty acids [FA0109]; Carbocyclic fatty acids [FA0114]

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

> <TAXONOMY>
153213

> <CITATION>
11958814

$$$$