LMST01080016
  LIPID_MAPS_STRUCTURE_DATABASE

 35 40  0  0  0  0  0  0  0  0999 V2000
    6.9353    7.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163    5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    6.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    6.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3163    7.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6258    6.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3163    8.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    8.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    8.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6972    7.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0784    8.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3878    8.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6972    8.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    7.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012    6.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    6.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    8.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878    9.2140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9269    9.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   10.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7614    9.2057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6793    9.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    9.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    5.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    6.0245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6258    5.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    7.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6422    6.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799   10.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7704    9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 28  1  0  0  0  0
 28  3  1  0  0  0  0
  3 30  1  0  0  0  0
 30  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  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 32 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  8  1  0  0  0  0
 30  8  1  0  0  0  0
  7  8  1  0  0  0  0
  6 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  1  0  0  0
  8 16  1  1  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 21 22  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 34 27  1  0  0  0  0
 27 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 20  1  0  0  0  0
 28 29  1  1  0  0  0
 30 31  1  6  0  0  0
 32 33  1  1  0  0  0
 34 26  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
> <LM_ID>
LMST01080016

> <COMMON_NAME>
Digalogenin

> <SYSTEMATIC_NAME>
(25R)-5alpha-spirostan-3beta,15beta-diol 

> <FORMULA>
C27H44O4

> <MASS>
432.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DTLPXUYYRJZGLM-VCUHZSQTSA-N

> <INCHI>
InChI=1S/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5[C@@H](O)[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1)CC[C@@H](C)CO6)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187109

> <ABBREVIATION>
ST 27:2;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
20054897

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
4164

> <CITATION>
-

$$$$