LMFA03120001
  LIPID_MAPS_STRUCTURE_DATABASE

 32 32  0     0  0            999 V2000
    7.6116    9.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   10.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   10.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    9.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    8.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   10.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998    8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415   11.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263   10.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7993   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721   10.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7993    9.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805    8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261    8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989    8.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6716    8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5449   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    8.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368    7.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   11.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533   12.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533   13.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263   11.6282    0.0000 C   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  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 12 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <LM_ID>
LMFA03120001

> <COMMON_NAME>
clavulone I

> <SYSTEMATIC_NAME>
methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]

> <FORMULA>
C25H34O7

> <MASS>
446.23

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QXSYLWTUKSQQCP-NTJQXXRSSA-N

> <INCHI>
InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1

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

> <KEGG_ID>
C13810

> <HMDB_ID>
-

> <CHEBI_ID>
34642

> <ABBREVIATION>
FA 25:8;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5282264

> <LIPIDBANK_ID>
XPR8001

> <ALT_CATEGORIES>
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]

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

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
153213

> <CITATION>
-

$$$$