LMST01080036
  LIPID_MAPS_STRUCTURE_DATABASE

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.9419    5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    5.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    6.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3292    7.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6354    6.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3292    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    8.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    7.8036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7166    7.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1041    7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041    7.8036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4102    8.2040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7166    8.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    7.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228    7.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    6.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    6.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977    8.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4102    9.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9472    9.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697    9.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7903    8.9969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7123    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6398    9.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972    9.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    5.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5546    5.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    5.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6354    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193    9.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1345   10.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    6.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    7.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    7.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9419    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0  0  0  0
 33 26  1  0  0  0  0
 26  1  1  0  0  0  0
  1 28  1  0  0  0  0
 28 32  1  0  0  0  0
 32  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 35  5  1  0  0  0  0
 28  5  1  0  0  0  0
  4  5  1  0  0  0  0
  3  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  9 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 30 25  1  0  0  0  0
 25 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 18  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  1  0  0  0
 30 24  1  1  0  0  0
 30 31  1  0  0  0  0
 33 34  1  1  0  0  0
 35 36  1  1  0  0  0
M  END
> <LM_ID>
LMST01080036

> <COMMON_NAME>
Neotokorogenin

> <SYSTEMATIC_NAME>
(25S)-spirostan-1beta,2beta,3alpha-triol

> <FORMULA>
C27H44O5

> <MASS>
448.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SRTGQBIWSBCVSM-SGEYVDHFSA-N

> <INCHI>
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1

> <SMILES>
C1[C@]2([H])[C@@](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])CC2)CC[C@H](C)CO6)C)[C@H](O)[C@H](O)[C@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:2;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931444

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
64476

> <CITATION>
-

$$$$