LMFA03120052
  LIPID_MAPS_STRUCTURE_DATABASE

 24 25  0  0  0  0  0  0  0  0999 V2000
   10.3681    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    7.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    7.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9739    7.3865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4767    6.7113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9739    6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    6.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4543    5.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1488    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9294    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7102    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    7.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2715    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2589    6.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9724    7.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    7.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    6.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1699    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058    5.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    5.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  1  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  6  0  0  0
  8 19  1  6  0  0  0
 10 20  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  6  0  0  0
 11 24  1  1  0  0  0
M  END
> <LM_ID>
LMFA03120052

> <COMMON_NAME>
Egregiachloride A

> <SYSTEMATIC_NAME>
19,20-dinor-12R,13S-epoxy,16S-chloro-6Z,9Z-prostadienoic acid cyclo-[11S,15R]

> <FORMULA>
C18H27ClO3

> <MASS>
326.16

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Clavulones [FA0312]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BUSAMCWWFKPNGV-SOVGUPCDSA-N

> <INCHI>
InChI=1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
180452

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44566926

> <LIPIDBANK_ID>
-

> <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]; Epoxy fatty acids [FA0107]; Halogenated fatty acids [FA0109]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
105409

> <CITATION>
11958814

$$$$