LMST01130053
  LIPID_MAPS_STRUCTURE_DATABASE

 36 42  0     0  0            999 V2000
    8.4139    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    7.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964   10.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    9.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026    8.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3867    9.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   11.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6633   11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6633   12.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054   10.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    9.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573   10.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    7.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    7.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    7.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    7.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746    9.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    9.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    7.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   12.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   13.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   14.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    9.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    8.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    7.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    8.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1 24  1  0     0  0
  2 22  1  0     0  0
 22  3  1  0     0  0
  3 21  1  0     0  0
 27 24  1  0     0  0
 24 21  1  0     0  0
 21  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6 19  1  0     0  0
 27  6  1  0     0  0
  8 27  1  0     0  0
  7  8  1  0     0  0
  7 17  1  0     0  0
 19  9  1  0     0  0
 17 19  1  0     0  0
 15 17  1  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
 15 11  1  0     0  0
 12 11  2  0     0  0
 11 13  1  0     0  0
 30 29  1  0     0  0
 30 14  1  0     0  0
 29 12  1  0     0  0
 13 14  2  0     0  0
 15 16  1  6     0  0
 17 18  1  1     0  0
 19 20  1  1     0  0
 22 23  1  1     0  0
 24 25  1  1     0  0
 25 26  2  0     0  0
 27 28  1  6     0  0
 30 31  2  0     0  0
  6 32  1  1     0  0
  1 33  1  1     0  0
 23 34  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 21 35  1  1     0  0
 34 36  1  1     0  0
M  END
> <LM_ID>
LMST01130053

> <COMMON_NAME>
Melianthugenin

> <SYSTEMATIC_NAME>
(1beta,3beta,5beta)-1,3,5-[(1R)-ethylidynetris(oxy)]-14beta-hydroxy-19oxo-bufa-20,22-dienolide

> <FORMULA>
C26H32O7

> <MASS>
456.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QMZMTFLDQTWANC-PYFUVDDASA-N

> <INCHI>
InChI=1S/C26H32O7/c1-22-8-5-18-19(26(22,29)10-7-17(22)15-3-4-21(28)30-13-15)6-9-24-12-16-11-20(25(18,24)14-27)32-23(2,31-16)33-24/h3-4,13-14,16-20,29H,5-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23+,24-,25-,26-/m0/s1

> <SMILES>
[C@H]12O[C@]3(C)O[C@@]4(CC[C@]5([H])[C@]([H])(CC[C@]6(C)[C@@]([H])(C7C=CC(=O)OC=7)CC[C@]56O)[C@@]14C=O)C[C@@H](O3)C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:7;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101717792

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
85230

> <CITATION>
32663024

$$$$