LMST01130054
  LIPID_MAPS_STRUCTURE_DATABASE

 37 43  0     0  0            999 V2000
    8.3488    8.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    6.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036    8.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2832    9.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   11.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8493   11.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5576   11.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5576   12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   10.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009   10.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    9.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656   10.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    8.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    7.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    7.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    8.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    9.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    9.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    7.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8493   12.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   13.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    9.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    8.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    7.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    8.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2832    9.2325    0.0000 O   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
 10 37  1  1     0  0
M  END
> <LM_ID>
LMST01130054

> <COMMON_NAME>
16beta-hydroxy-melianthugenin

> <SYSTEMATIC_NAME>
(1beta,3beta,5beta)-1,3,5-[(1R)-ethylidynetris(oxy)]-14beta,16beta-dihydroxy-19oxo-bufa-20,22-dienolide

> <FORMULA>
C26H32O8

> <MASS>
472.21

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
16beta-hydroxybersaldegenin 1,3,5-orthoacetate

> <INCHI_KEY>
BAHOJFZMHXQESK-JOBIDQOPSA-N

> <INCHI>
InChI=1S/C26H32O8/c1-22-7-5-16-17(26(22,30)11-18(28)21(22)14-3-4-20(29)31-12-14)6-8-24-10-15-9-19(25(16,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,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)[C@@H](O)C[C@]56O)[C@@]14C=O)C[C@@H](O3)C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 26:7;O8

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
162655155

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
85230

> <CITATION>
32663024

$$$$