LMST01130032
  LIPID_MAPS_STRUCTURE_DATABASE

 36 41  0     0  0            999 V2000
    8.2189    8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799    8.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    8.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799   10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001    8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   10.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001   10.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   11.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4166   10.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    6.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799    9.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    7.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    6.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   12.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   12.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   12.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206   13.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    7.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951   10.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3034   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4492    8.7346    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
 33 34  1  0     0  0
 34 35  1  0     0  0
 34 36  2  0     0  0
M  END
> <LM_ID>
LMST01130032

> <COMMON_NAME>
Cinobufagin

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

> <FORMULA>
C26H34O6

> <MASS>
442.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SCULJPGYOQQXTK-OLRINKBESA-N

> <INCHI>
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

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

> <KEGG_ID>
C16931

> <HMDB_ID>
-

> <CHEBI_ID>
80805

> <ABBREVIATION>
ST 26:6;O6

> <CAYMAN_ID>
19844

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11969542

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
11575946

$$$$