LMST01130004
  LIPID_MAPS_STRUCTURE_DATABASE

 33 37  0     0  0            999 V2000
    8.4646    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    6.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   10.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    9.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797    8.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4674    9.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   11.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136   11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   11.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   12.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5867   10.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    9.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287   10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    7.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    7.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    6.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    9.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    9.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    7.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136   12.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   13.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   14.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    9.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1 25  1  0     0  0
  2 23  1  0     0  0
 23  3  1  0     0  0
  3 21  1  0     0  0
 28 25  1  0     0  0
 25 21  1  0     0  0
 21  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6 19  1  0     0  0
 28  6  1  0     0  0
  8 28  1  0     0  0
  7  8  1  0     0  0
  7 17  1  0     0  0
 19  9  1  0     0  0
 17 19  1  0     0  0
 15 17  1  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
 15 11  1  0     0  0
 12 11  2  0     0  0
 11 13  1  0     0  0
 31 30  1  0     0  0
 31 14  1  0     0  0
 30 12  1  0     0  0
 13 14  2  0     0  0
 15 16  1  6     0  0
 17 18  1  1     0  0
 19 20  1  1     0  0
 21 22  1  1     0  0
 23 24  1  1     0  0
 25 26  1  1     0  0
 26 27  2  0     0  0
 28 29  1  6     0  0
 31 32  2  0     0  0
  6 33  1  1     0  0
M  END
> <LM_ID>
LMST01130004

> <COMMON_NAME>
Hellebrigenin

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

> <FORMULA>
C24H32O6

> <MASS>
416.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Bufotalidin; Gellebrigenin

> <INCHI_KEY>
TVKPTWJPKVSGJB-XHCIOXAKSA-N

> <INCHI>
InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

> <SMILES>
C1[C@@]2(C=O)[C@](O)(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4C=CC(=O)OC=4)CC[C@]32O)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16070014

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$