LMFA01030138
  LIPID_MAPS_STRUCTURE_DATABASE

 18 17  0     0  0            999 V2000
   19.3964    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2786    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3964    7.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5078    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6187    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7295    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9513    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0623    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1733    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2842    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3951    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <LM_ID>
LMFA01030138

> <COMMON_NAME>
Roughanic acid

> <SYSTEMATIC_NAME>
7Z,10Z,13Z-hexadecatrienoic acid

> <FORMULA>
C16H26O2

> <MASS>
250.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Unsaturated fatty acids [FA0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
C16:3n-3,6,9; 7,10,13-hexadecatrienoic acid

> <INCHI_KEY>
KBGYPXOSNDMZRV-PDBXOOCHSA-N

> <INCHI>
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
22340

> <ABBREVIATION>
FA 16:3

> <CAYMAN_ID>
10005156

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5312428

> <LIPIDBANK_ID>
DFA0177

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3712

> <CITATION>
-

$$$$