LMST01120008
  LIPID_MAPS_STRUCTURE_DATABASE

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.9838    7.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838    5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    5.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    8.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    6.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    5.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    6.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6986    5.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    6.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6986    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134    7.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4134    6.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    7.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8428    6.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    8.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1281    9.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    8.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8428    8.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6327    9.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739    9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8414    9.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6543   10.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   10.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6003   11.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    8.3912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4250    8.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    6.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1281    7.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
  3 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 31  1  0  0  0  0
 31 17  1  0  0  0  0
 15 31  1  0  0  0  0
  6 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19 21  1  0  0  0  0
 29 21  1  0  0  0  0
 21 17  1  0  0  0  0
 17  7  1  0  0  0  0
 29  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  1  0  0  0
 29 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  1  0  0  0
M  END
> <LM_ID>
LMST01120008

> <COMMON_NAME>
Digoxigenin

> <SYSTEMATIC_NAME>
3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide

> <FORMULA>
C23H34O5

> <MASS>
390.24

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cardanolides and derivatives [ST0112]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SHIBSTMRCDJXLN-KCZCNTNESA-N

> <INCHI>
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

> <SMILES>
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@@]2(C)[C@]3(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
42098

> <ABBREVIATION>
ST 23:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
15478

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$