LMPK03000096
  LIPID_MAPS_STRUCTURE_DATABASE

 28 28  0     0  0            999 V2000
  -16.1773   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0448   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1494   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1282   -1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6285   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9589   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4058   -2.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6237   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1669    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3407   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4719   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6032   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7343   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8655   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9967   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3903   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  3  7  2  0     0  0
  5  8  1  6     0  0
  6  9  1  6     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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
  1 10  1  0  0  0  0
M  END
> <LM_ID>
LMPK03000096

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3S-hydroxy-4R-methyl-2S-(n-eicos-11'-yn-19'-enyl)butanolide

> <FORMULA>
C25H42O3

> <MASS>
390.31

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Annonaceae acetogenins [PK03]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JFAPEZBOYBDCPU-SGNDLWITSA-N

> <INCHI>
InChI=1S/C25H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,22-24,26H,1,4-9,12-21H2,2H3/t22-,23+,24+/m1/s1

> <SMILES>
C(CCCCCCCCCC#CCCCCCCC=C)[C@H]1[C@@H](O)[C@@H](C)OC1=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6712596

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
306974

> <CITATION>
31046273

$$$$