LMFA03120036
  LIPID_MAPS_STRUCTURE_DATABASE

 37 37  0     0  0            999 V2000
    8.8935    8.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8935    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   10.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    9.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    8.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   10.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686    8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333   10.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5686    8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4345    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3006    8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    7.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1665    8.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0324    8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    9.1995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686   11.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345   11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3006   11.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665   11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0324   11.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985   11.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0324   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644   11.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   11.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684   13.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   13.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686   14.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   13.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   13.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    7.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    7.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    6.0606    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
  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
  1 13  1  6  0  0  0
 12 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  1  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  1  0  0  0
 18 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <LM_ID>
LMFA03120036

> <COMMON_NAME>
12R-acetoxy-7Z-punaglandin 3

> <SYSTEMATIC_NAME>
methyl 5S,6S,12R-triacetoxy-9-oxo-10-chloro-7Z,10E,14Z,17Z-prostatetraenoate-cyclo[8,12R]

> <FORMULA>
C27H35O9Cl

> <MASS>
538.20

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OPEISPBBJXUHDT-UMZOOEDQSA-N

> <INCHI>
InChI=1S/C27H35ClO9/c1-6-7-8-9-10-11-15-27(37-20(4)31)17-22(28)26(33)21(27)16-24(36-19(3)30)23(35-18(2)29)13-12-14-25(32)34-5/h7-8,10-11,16-17,23-24H,6,9,12-15H2,1-5H3/b8-7-,11-10-,21-16+/t23-,24-,27+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283251

> <LIPIDBANK_ID>
XPR8024

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

> <ALT_CLASS_LEVEL4S>
-; -; -; -

> <TAXONOMY>
360972

> <CITATION>
7857405

$$$$