LMST01130030
  LIPID_MAPS_STRUCTURE_DATABASE

 34 39  0     0  0            999 V2000
    8.2131    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    7.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131    6.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    7.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524    6.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722    7.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722    8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524    9.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   10.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917    9.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313    8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313    9.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116   10.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8917   10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116   11.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072   10.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    6.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722    9.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    7.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327    6.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043   12.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116   12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   12.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116   13.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005    7.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5849   10.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    9.3576    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
  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
 15 32  1  1     0  0
 14 32  1  1     0  0
 16 33  1  1     0  0
 19 34  1  0     0  0
M  END
> <LM_ID>
LMST01130030

> <COMMON_NAME>
19-hydroxydesacetylcinobufagin

> <SYSTEMATIC_NAME>
3beta,16beta-19-trihydroxy-14beta,15beta-epoxy-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>
Desacetylcinobufaginol

> <INCHI_KEY>
XDCJWJYMHNAEQH-DFJCLZAPSA-N

> <INCHI>
InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1

> <SMILES>
C1[C@]2(CO)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
15513543

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
11575946

$$$$