LMST01130017
  LIPID_MAPS_STRUCTURE_DATABASE

 34 39  0     0  0            999 V2000
    8.2136    8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    8.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    8.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    8.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    9.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729   10.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925    9.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925    8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321    8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321    9.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125   10.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125   11.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   10.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    6.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729    9.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330    7.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    6.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   12.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125   12.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199   12.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199   11.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125   13.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274    7.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    9.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5858   10.2075    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
 19 33  2  0     0  0
 16 34  1  1     0  0
M  END
> <LM_ID>
LMST01130017

> <COMMON_NAME>
19-oxodesacetylcinobufagin

> <SYSTEMATIC_NAME>
3beta,16beta-dihydroxy-19-oxo-14beta,15beta-epoxy-5beta-bufa-20,22-dienolide

> <FORMULA>
C24H30O6

> <MASS>
414.20

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JNBBHUNHDKWCIR-DFJCLZAPSA-N

> <INCHI>
InChI=1S/C24H30O6/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/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/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@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:6;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11144140

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
11575946

$$$$