LMST01130044
  LIPID_MAPS_STRUCTURE_DATABASE

 34 38  0     0  0            999 V2000
    8.3305    8.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    8.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    7.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    7.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    7.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    8.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    8.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    8.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291   10.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    8.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9275    8.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9275    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   10.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   10.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    8.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5987   10.7405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306    6.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1757    7.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    7.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    6.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987   11.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987   12.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   13.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910   12.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910   11.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   13.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    9.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7986   10.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
  1 10  1  0     0  0
  5 10  1  0     0  0
  9 10  1  0     0  0
  8 14  1  0     0  0
 13 17  1  0     0  0
 13 18  1  1     0  0
 10 19  1  1     0  0
 17 21  1  6     0  0
  3 22  1  1     0  0
  8 23  1  1     0  0
  9 24  1  6     0  0
 14 25  1  1     0  0
  5 26  1  1     0  0
 20 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 20  2  0     0  0
 29 32  2  0     0  0
 19 33  2  0     0  0
 16 34  1  1     0  0
M  END
> <LM_ID>
LMST01130044

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3beta,5beta,14beta,16beta-tetrahydroxy-19-oxo-bufa-20,22-dienolide

> <FORMULA>
C24H32O7

> <MASS>
432.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UIZLNEHNQJELIE-GHFDIACOSA-N

> <INCHI>
InChI=1S/C24H32O7/c1-21-7-5-16-17(6-9-23(29)10-15(26)4-8-22(16,23)13-25)24(21,30)11-18(27)20(21)14-2-3-19(28)31-12-14/h2-3,12-13,15-18,20,26-27,29-30H,4-11H2,1H3/t15-,16-,17+,18-,20-,21+,22-,23-,24-/m0/s1

> <SMILES>
C1[C@]2(C=O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14888410

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
171890

> <CITATION>
32480062

$$$$