LMFA07010813
  LIPID_MAPS_STRUCTURE_DATABASE

 20 20  0  0  0  0            999 V2000
   -3.2150    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <LM_ID>
LMFA07010813

> <COMMON_NAME>
Citronellyl alpha-toluate

> <SYSTEMATIC_NAME>
3,7-dimethyloct-6-en-1-yl 2-phenylacetate

> <FORMULA>
C18H26O2

> <MASS>
274.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty esters [FA07]

> <SUB_CLASS>
Wax monoesters [FA0701]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CVJBFMVLVJZZMM-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3

> <SMILES>
C/C(=C\CCC(C)CCOC(CC1C=CC=CC=1)=O)/C

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0037230

> <CHEBI_ID>
-

> <ABBREVIATION>
WE 18:5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
8767

> <LIPIDBANK_ID>
-

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

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

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Carbocyclic fatty acids [FA0114]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
-

> <CITATION>
-

$$$$