LMFA03120029
  LIPID_MAPS_STRUCTURE_DATABASE

 38 38  0     0  0            999 V2000
    8.9454    7.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    8.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    8.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547    8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595    9.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5589    6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4221    8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895    8.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0733    8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9569    8.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0733    9.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8405    8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    7.5565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    9.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547    7.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    9.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812   10.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0486   10.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710   11.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   10.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0690   10.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384   11.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    7.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4221    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    8.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3262    6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2099    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0936    6.4464    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  1  6  0  0  0
  6  7  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  3 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  1 14  1  6  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 15 24  1  1  0  0  0
  7 25  1  1  0  0  0
  6 26  1  1  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 13  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <LM_ID>
LMFA03120029

> <COMMON_NAME>
punaglandin 2

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

> <FORMULA>
C27H39O10Cl

> <MASS>
558.22

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JJPYFSVYYQRFTK-BWCUSQEASA-N

> <INCHI>
InChI=1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186276

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283244

> <LIPIDBANK_ID>
XPR8017

> <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>
360972

> <CITATION>
7857405

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