LMST01130076
  LIPID_MAPS_STRUCTURE_DATABASE

 31 35  0     0  0            999 V2000
    5.3517   -5.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844   -5.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -4.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -4.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -5.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   -1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4600   -0.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -6.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -5.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -6.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -8.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158   -4.2512    0.0000 O   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  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  1  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  1  6     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
  2 25  1  1     0  0
 12 26  1  1     0  0
 27  8  1  0     0  0
 13 27  1  0     0  0
  7 27  1  0     0  0
 27 28  1  1     0  0
  7 29  1  6     0  0
  3 30  1  1     0  0
 15 31  1  1     0  0
M  END
> <LM_ID>
LMST01130076

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3alpha,16beta-dihydroxy-bufa-14,20,22-trienolide

> <FORMULA>
C24H32O4

> <MASS>
384.23

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
FAFGVVFWBPTHIW-FTGLOKJISA-N

> <INCHI>
InChI=1S/C24H32O4/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/h3,6,12-13,15-18,20,22,25-26H,4-5,7-11H2,1-2H3/t15-,16-,17-,18+,20+,22+,23+,24+/m1/s1

> <SMILES>
C1C[C@@H](O)C[C@@]2([H])CC[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 24:5;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118646

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
30331

> <CITATION>
36165716

$$$$