LMFA12000055
  LIPID_MAPS_STRUCTURE_DATABASE

  9  8  0     0  0            999 V2000
   10.5639    6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634    7.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    7.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    6.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    7.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5639    6.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3632    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <LM_ID>
LMFA12000055

> <COMMON_NAME>
Octan-3-one

> <SYSTEMATIC_NAME>
Octan-3-one

> <FORMULA>
C8H16O

> <MASS>
128.12

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Oxygenated hydrocarbons [FA12]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>
3-octanone

> <INCHI_KEY>
RHLVCLIPMVJYKS-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

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

> <KEGG_ID>
C17145

> <HMDB_ID>
HMDB0031295

> <CHEBI_ID>
80946

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
246728

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
5322; 1255164

> <CITATION>
36652525; 27829300

$$$$