LMFA01020243
  LIPID_MAPS_STRUCTURE_DATABASE

 11 10  0  0  0  0  0  0  0  0999 V2000
   10.2754    5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754    6.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684    5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684    6.0465    0.0000 C   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
  4  5  1  0  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  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <LM_ID>
LMFA01020243

> <COMMON_NAME>
3-methyl-octanoic acid

> <SYSTEMATIC_NAME>
3-methyl-octanoic acid

> <FORMULA>
C9H18O2

> <MASS>
158.13

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Branched fatty acids [FA0102]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YKSWLQPMYFCNBG-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
179891

> <ABBREVIATION>
FA 9:0

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5312327

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$