LMST01080019
  LIPID_MAPS_STRUCTURE_DATABASE

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.9342    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    6.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    6.5933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3140    6.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6241    6.5933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3140    7.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    8.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    7.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    6.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0737    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737    7.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3837    8.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6938    8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    7.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    7.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    6.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    6.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7636    8.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837    8.9833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9232    9.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    9.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561    8.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6731    9.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5957    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    9.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444    5.7967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    5.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    5.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6241    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725    9.8213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0725   10.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 29  1  0  0  0  0
 29  3  1  0  0  0  0
  3 31  1  0  0  0  0
 31  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  8  1  0  0  0  0
 31  8  1  0  0  0  0
  7  8  1  0  0  0  0
  6 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
  8 17  1  1  0  0  0
  6 18  1  1  0  0  0
  7 19  1  6  0  0  0
 12 20  1  6  0  0  0
 14 21  1  1  0  0  0
 15 22  1  1  0  0  0
 22 23  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 33 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 21  1  0  0  0  0
 29 30  1  1  0  0  0
 31 32  1  6  0  0  0
 33 34  1  0  0  0  0
 33 27  1  1  0  0  0
M  END
> <LM_ID>
LMST01080019

> <COMMON_NAME>
Neotigogenin

> <SYSTEMATIC_NAME>
(25S)-5alpha-spirostan-3beta-ol 

> <FORMULA>
C27H44O3

> <MASS>
416.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
GMBQZIIUCVWOCD-PUHUBZITSA-N

> <INCHI>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

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

> <KEGG_ID>
C16819

> <HMDB_ID>
HMDB0030047

> <CHEBI_ID>
80752

> <ABBREVIATION>
ST 27:2;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
12304433

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
78534

> <CITATION>
-

$$$$