LMST01160088
  LIPID_MAPS_STRUCTURE_DATABASE

 38 43  0     0  0            999 V2000
   -4.5021   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -4.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9296    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -2.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -3.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6 17  2  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
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  6     0  0
 10 32  1  6     0  0
  9 33  1  1     0  0
 12 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 20  1  0  0  0  0
 34 35  1  6     0  0
 11 36  1  6     0  0
 12 37  1  1     0  0
  4 38  1  1     0  0
  7 38  1  1     0  0
M  END
> <LM_ID>
LMST01160088

> <COMMON_NAME>
Tubocapsanolide F

> <SYSTEMATIC_NAME>
5beta,6beta-epoxy-4beta,17alpha-dihydroxy-1-oxo-witha-2,24-dienolide

> <FORMULA>
C28H38O6

> <MASS>
470.27

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FBVUDUMNPFUQRB-PCLPIYRRSA-N

> <INCHI>
InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1

> <SMILES>
C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)([C@@H]([C@]5([H])OC(=O)C(C)=C(C)C5)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
66328

> <ABBREVIATION>
ST 28:6;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16680447

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
180580

> <CITATION>
17417907

$$$$