LMST01130000
  Accord  08271317182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.9472    6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9425    8.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    6.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    7.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    6.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1772    6.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803    7.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385    8.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472    7.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    8.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    6.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472    5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    7.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    6.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385    9.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    9.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911   10.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385   10.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   10.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859    9.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385   11.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385    9.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    8.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  1  0  0  0
  4 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 23 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <LM_ID>
LMST01130000

> <COMMON_NAME>
Bufanolide skeleton

> <SYSTEMATIC_NAME>


> <FORMULA>


> <MASS>
-

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PXOHOSHERMSUCD-STLQBHMZSA-N

> <INCHI>
InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20-,21-,23-,24+/m0/s1

> <SMILES>
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]3([H])COC(=O)CC3)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
66755747

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$