LMFA02020007
  LIPID_MAPS_STRUCTURE_DATABASE

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.9536    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182    7.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536    6.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    6.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6423    7.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    5.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0524    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    5.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  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  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  9  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <LM_ID>
LMFA02020007

> <COMMON_NAME>
Tuberonic acid

> <SYSTEMATIC_NAME>
(1R,2S)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid

> <FORMULA>
C12H18O4

> <MASS>
226.12

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

> <SUB_CLASS>
Jasmonic acids [FA0202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RZGFUGXQKMEMOO-SZXTZRQCSA-N

> <INCHI>
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1

> <SMILES>
C(C[C@@H]1[C@H](C/C=C\CCO)C(=O)CC1)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
133220

> <ABBREVIATION>
FA 12:3;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6443968

> <LIPIDBANK_ID>
-

> <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]; Hydroxy fatty acids [FA0105]; Carbocyclic fatty acids [FA0114]

> <ALT_CLASS_LEVEL4S>
-; -; -; -

> <TAXONOMY>
-

> <CITATION>
-

$$$$