LMFA01060012
  LIPID_MAPS_STRUCTURE_DATABASE

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.4288    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578    6.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
> <LM_ID>
LMFA01060012

> <COMMON_NAME>
n-valeryl acetic acid

> <SYSTEMATIC_NAME>
3-oxo-heptanoic acid

> <FORMULA>
C7H12O3

> <MASS>
144.08

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Oxo fatty acids [FA0106]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PRRBQHNMYJRHFW-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)

> <SMILES>
C(CC)CC(=O)CC(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
179402

> <ABBREVIATION>
FA 7:1;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
113342

> <LIPIDBANK_ID>
DFA0396

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$