LMST01130001
  LIPID_MAPS_STRUCTURE_DATABASE

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8749    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    5.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    5.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    8.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844    8.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    8.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    8.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241    8.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    7.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241    9.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226    8.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844    7.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977    6.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    6.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   10.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241   10.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607   10.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    9.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241   11.4044    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
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 20  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <LM_ID>
LMST01130001

> <COMMON_NAME>
Bufalin

> <SYSTEMATIC_NAME>
3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide

> <FORMULA>
C24H34O4

> <MASS>
386.25

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Bufanolides and derivatives [ST0113]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QEEBRPGZBVVINN-BMPKRDENSA-N

> <INCHI>
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1

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

> <KEGG_ID>
C16922

> <HMDB_ID>
-

> <CHEBI_ID>
517248

> <ABBREVIATION>
ST 24:4;O4

> <CAYMAN_ID>
15725

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9547215

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$