LMFA12000371
  LIPID_MAPS_STRUCTURE_DATABASE

 15 15  0     0  0            999 V2000
   -1.3311    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.0264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -0.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  3  4  1  0     0  0
  7  8  3  0     0  0
  8  9  1  0     0  0
  2 10  1  0     0  0
 10 11  3  0     0  0
 11 12  1  0     0  0
  9 13  3  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
M  END
> <LM_ID>
LMFA12000371

> <COMMON_NAME>
Thiorubrine A

> <SYSTEMATIC_NAME>
3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine

> <FORMULA>
C13H8S2

> <MASS>
228.01

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Oxygenated hydrocarbons [FA12]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>
3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin; 1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-

> <INCHI_KEY>
XZHCLKKXXPKULI-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3

> <SMILES>
C1C=C(C#CC#CC=C)SSC=1C#CC

> <KEGG_ID>
C08461

> <HMDB_ID>
-

> <CHEBI_ID>
9538

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
72386

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
505277

> <CITATION>
18387369

$$$$