LMST01160013
  LIPID_MAPS_STRUCTURE_DATABASE

 41 45  0     0  0            999 V2000
    2.5177    0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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  2  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 33  1  6     0  0
 11 34  1  6     0  0
  8 35  1  6     0  0
  2 36  1  6     0  0
 13 12  1  1  0  0  0
 22 37  1  1     0  0
 17 38  1  1     0  0
 15 39  1  0     0  0
 39 40  2  0     0  0
 39 41  1  0     0  0
M  END
> <LM_ID>
LMST01160013

> <COMMON_NAME>
Physalolactone B

> <SYSTEMATIC_NAME>
(20R,22R)-1alpha-acetoxy-3beta,20-dihydroxy-witha 5,24-dienolide

> <FORMULA>
C30H44O6

> <MASS>
500.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Withanolides and derivatives [ST0116]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3,20-Dihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-1-yl acetate

> <INCHI_KEY>
ANGCIHCSPJLGME-RKCWJGHXSA-N

> <INCHI>
InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,28+,29+,30-/m1/s1

> <SMILES>
O1C(=O)C(C)=C(C)C[C@]1([H])[C@](O)([C@]1([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@@]43C)[C@]2([H])CC1)C

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034200

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 30:5;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
157279

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
126903

> <CITATION>
1787922

$$$$