LMST01130033
  LIPID_MAPS_STRUCTURE_DATABASE

 33 38  0     0  0            999 V2000
    8.2100    8.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    7.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    8.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    9.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680   10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872    9.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872    8.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    8.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    9.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872   10.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    8.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   11.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021   10.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    6.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    9.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285    7.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    6.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5991   11.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5991   12.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   12.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145   12.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145   11.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   13.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8956    7.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793   10.2030    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
M  END
> <LM_ID>
LMST01130033

> <COMMON_NAME>
Desacetylcinobufagin

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

> <FORMULA>
C24H32O5

> <MASS>
400.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IXZHDDUFQVXHIL-UOAIQHMYSA-N

> <INCHI>
InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20-,21-,22+,23-,24-/m1/s1

> <SMILES>
C1[C@]2(C)[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;O5

> <CAYMAN_ID>
39822

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11877495

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
11575946

$$$$