LMFA01090031
  LIPID_MAPS_STRUCTURE_DATABASE

 21 20  0     0  0            999 V2000
   22.1412    6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0113    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1412    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2648    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3877    6.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5109    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    6.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7572    7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8803    7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0033    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3728    8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4958    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6190    8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7421    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    8.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    9.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    9.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    9.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    9.8776    0.0000 Br  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  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <LM_ID>
LMFA01090031

> <COMMON_NAME>
Xestospongic acid

> <SYSTEMATIC_NAME>
18-bromo-17E-octadecen-5,7,15-triynoic acid

> <FORMULA>
C18H21O2Br

> <MASS>
348.07

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Halogenated fatty acids [FA0109]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
17-Octadecene-5,7,15-triynoic acid, 18-bromo-, (E)-

> <INCHI_KEY>
OXVNISBZKQCMOO-BMRADRMJSA-N

> <INCHI>
InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h15,17H,1-3,5,7,9,12,14,16H2,(H,20,21)/b17-15+

> <SMILES>
C(CCCC#CC#CCCCCCCC#C/C=C/Br)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186541

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5312954

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Octadecanoids [FA02]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; 

> <ALT_CLASS_LEVEL4S>
-; -

> <TAXONOMY>
178554

> <CITATION>
-

$$$$