LMFA02030076
  LIPID_MAPS_STRUCTURE_DATABASE

 22 22  0     0  0            999 V2000
   -6.5832   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5125   -2.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2570   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  2  0     0  0
  3  5  1  0     0  0
  6  1  1  1     0  0
  6  9  1  0     0  0
  9  7  2  0     0  0
  9  8  1  0     0  0
 12  6  1  0     0  0
 21 22  2  0  0  0  0
 20 10  1  0     0  0
 12 13  1  6  0  0  0
  8 11  2  0     0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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
 21 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <LM_ID>
LMFA02030076

> <COMMON_NAME>
Callicarboric acid B

> <SYSTEMATIC_NAME>
Methyl (1S,2R)-4-oxo-5-(methyl acetoyl)-2-cyclopentene-1-octanoate

> <FORMULA>
C17H26O5

> <MASS>
310.18

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

> <SUB_CLASS>
Phytoprostanes [FA0203]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ISUPWPSZKSODJO-UONOGXRCSA-N

> <INCHI>
InChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1

> <SMILES>
C([C@@H]1[C@H](C=CC1=O)CCCCCCCC(OC)=O)C(=O)OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
FA 17:4;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171117719

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty esters [FA07]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Short fatty esters [FA0710]; Oxo fatty acids [FA0106]; Carbocyclic fatty acids [FA0114]; Unsaturated fatty acids [FA0103]; Dicarboxylic acids [FA0117]

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

> <TAXONOMY>
536986

> <CITATION>
37964626

$$$$