LMST01130010
  LIPID_MAPS_STRUCTURE_DATABASE

 32 36  0     0  0            999 V2000
    8.2954    8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665    8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665    7.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    7.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821    7.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821    8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531    8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531    9.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    9.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    9.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   10.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    8.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   11.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5415   10.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    6.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0821    9.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    7.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    6.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7406   11.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7406   12.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   13.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395   12.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395   11.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399   13.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    9.4513    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  2  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
  5 25  1  1     0  0
 20 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 20  2  0     0  0
 28 31  2  0     0  0
 19 32  1  0     0  0
M  END
> <LM_ID>
LMST01130010

> <COMMON_NAME>
Bufohydrolide A

> <SYSTEMATIC_NAME>
3beta,5beta,19-trihydroxy-bufa-14,20,22-trienolide

> <FORMULA>
C24H32O5

> <MASS>
400.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
TYWDBJAVSCRBQI-FTXNGJEASA-N

> <INCHI>
InChI=1S/C24H32O5/c1-22-9-8-20-17(7-11-24(28)12-16(26)6-10-23(20,24)14-25)19(22)4-3-18(22)15-2-5-21(27)29-13-15/h2,4-5,13,16-18,20,25-26,28H,3,6-12,14H2,1H3/t16-,17-,18+,20-,22+,23-,24-/m0/s1

> <SMILES>
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC=C4[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119421

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
32202160

$$$$