LMFA01031240
  LIPID_MAPS_STRUCTURE_DATABASE

 15 14  0     0  0            999 V2000
   -0.4309   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2475   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1161   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1161    0.7511    0.0000 Cl  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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0     0  0
M  END
> <LM_ID>
LMFA01031240

> <COMMON_NAME>
Aurantoic acid

> <SYSTEMATIC_NAME>
11-chloro-dodeca-2E,4E,6E,8E,10Z-pentaenoic acid

> <FORMULA>
C12H13O2Cl

> <MASS>
224.06

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty Acids and Conjugates [FA01]

> <SUB_CLASS>
Unsaturated fatty acids [FA0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XUUUHVRPNJADCG-HKNGRZMZSA-N

> <INCHI>
InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15)/b3-2+,6-4+,7-5+,10-8+,11-9-

> <SMILES>
C(/C=C/C=C/C=C/C=C/C=C(\Cl)/C)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44614262

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Halogenated fatty acids [FA0109]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
37505

> <CITATION>
19961178

$$$$