LMST01130077
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0     0  0            999 V2000
    8.3281    8.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    8.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    7.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    7.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258    7.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258    8.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    8.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    8.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258   10.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    8.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9236    8.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9236    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   10.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583   10.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    8.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   11.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285    6.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1258    9.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1728    7.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    6.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7948   11.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7948   12.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   13.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1874   12.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1874   11.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   13.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    7.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892   10.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6547    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5202   10.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546    8.8507    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  6     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
 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>
LMST01130077

> <COMMON_NAME>
3-epi-Bufotalin

> <SYSTEMATIC_NAME>
3alpha,14beta-dihydroxy-16beta-acetoxy-5beta-bufa-20,22-dienolide

> <FORMULA>
C26H36O6

> <MASS>
444.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Bufotaline

> <INCHI_KEY>
VOZHMAYHYHEWBW-YFROJKNGSA-N

> <INCHI>
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18-,19+,20-,21+,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[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:5;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
54590801

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30335

> <CITATION>
11575946

$$$$