LMFA07040161
  LIPID_MAPS_STRUCTURE_DATABASE

 27 27  0     0  0            999 V2000
   10.1361   -6.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0642   -7.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3164   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406   -6.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -7.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -6.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656   -5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -5.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087   -4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -4.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836   -5.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602   -5.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -7.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -5.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775   -8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -9.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851  -10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4718   -8.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191  -10.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248  -10.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -7.1759    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
 14 17  1  0  0  0  0
  2 18  1  6     0  0
  4 19  2  0     0  0
  5 20  1  1     0  0
 18 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  1  6     0  0
 23 25  2  0     0  0
 23 26  1  0     0  0
  6 27  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
> <LM_ID>
LMFA07040161

> <COMMON_NAME>
Berkeleylactone A

> <SYSTEMATIC_NAME>
(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid

> <FORMULA>
C19H32O7S

> <MASS>
404.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty esters [FA07]

> <SUB_CLASS>
Lactones [FA0704]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KQOUUXPIBXWEMV-YALNPMBYSA-N

> <INCHI>
InChI=1S/C19H32O7S/c1-13-9-7-5-3-2-4-6-8-10-14(20)15(21)11-17(19(25)26-13)27-12-16(22)18(23)24/h13-14,16-17,20,22H,2-12H2,1H3,(H,23,24)/t13-,14+,16-,17-/m1/s1

> <SMILES>
C1(O[C@H](C)CCCCCCCCC[C@H](O)C(=O)C[C@H]1SC[C@@H](O)C(O)=O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
132967549

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
70104

> <CITATION>
28326781

$$$$