LMST01130072
  LIPID_MAPS_STRUCTURE_DATABASE

 33 38  0     0  0            999 V2000
    8.1807    8.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    8.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    7.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    7.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127    6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    7.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    8.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127    8.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    8.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127    9.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448    9.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448    8.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6770    8.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6770    9.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448   10.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    8.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610   11.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542   10.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    6.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    8.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    7.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    6.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   12.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610   12.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   12.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9716   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610   13.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    7.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    9.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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 17  1  0  0  0  0
 17 20  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
 17 21  1  6  0  0  0
  3 22  1  1  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
  5 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 20  2  0  0  0  0
 28 31  2  0  0  0  0
 15 32  1  1     0  0
 14 32  1  1  0  0  0
 19 33  1  0     0  0
M  END
> <LM_ID>
LMST01130072

> <COMMON_NAME>
19-hydroxymarinobufagin

> <SYSTEMATIC_NAME>
14beta,15beta-epoxy-3beta,5beta,19-trihydroxy-bufa-20,22-dienolide

> <FORMULA>
C24H32O6

> <MASS>
416.22

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FBJCZZDXVKFTOS-JDDPQDQSSA-N

> <INCHI>
InChI=1S/C24H32O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12,15-19,25-26,28H,4-11,13H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:5;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118805

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30331

> <CITATION>
-

$$$$