LMFA01030981
  LIPID_MAPS_STRUCTURE_DATABASE

 13 12  0  0  0  0  0  0  0  0999 V2000
   10.3312    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0        0
  2 12  2  0        0
  3 13  1  0        0
  4 13  2  0        0
  5  6  1  0        0
  5  9  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 11  1  0        0
  9 12  1  0        0
 11 13  1  0        0
M  END
> <LM_ID>
LMFA01030981

> <COMMON_NAME>
3-Methylsubericacid

> <SYSTEMATIC_NAME>
3-methylsuberic acid

> <FORMULA>
C9H16O4

> <MASS>
188.10

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Unsaturated fatty acids [FA0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QIOYMVALOOEDDF-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C9H16O4/c1-7(6-9(12)13)4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0059783

> <CHEBI_ID>
89847

> <ABBREVIATION>
FA 9:1;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12346696

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Branched fatty acids [FA0102]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$