LMST01130073
  LIPID_MAPS_STRUCTURE_DATABASE

 30 34  0     0  0            999 V2000
    5.3500   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -4.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -4.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -4.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -5.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   -4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5463   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9048   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4565   -0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -4.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -5.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -6.4750    0.0000 H   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  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
  8  9  1  0     0  0
  9  3  1  0     0  0
  7 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 12 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
  5 17  2  0     0  0
 13 16  2  0     0  0
 14 18  1  1     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 21 24  2  0     0  0
 15 25  1  1     0  0
  2 26  1  1     0  0
 12 27  1  1     0  0
 28  8  1  0     0  0
 13 28  1  0     0  0
  7 28  1  0     0  0
 28 29  1  1     0  0
  7 30  1  6     0  0
M  END
> <LM_ID>
LMST01130073

> <COMMON_NAME>
Bufogarlide A

> <SYSTEMATIC_NAME>
16beta-hydroxy-3-oxo-bufa-1,4,14,20,22-pentaenolide

> <FORMULA>
C24H26O4

> <MASS>
378.18

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DIPHQDQGJLUJKA-DGUSCJRRSA-N

> <INCHI>
InChI=1S/C24H26O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6-7,9,11-13,17-18,20,22,26H,4-5,8,10H2,1-2H3/t17-,18+,20+,22+,23+,24+/m1/s1

> <SMILES>
C1=CC(=O)C=C2CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C5C=CC(=O)OC=5)[C@@H](O)C=C43)[C@@]12C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 24:8;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119418

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30331

> <CITATION>
36165716

$$$$