LMST01080024
  LIPID_MAPS_STRUCTURE_DATABASE

 35 40  0  0  0  0  0  0  0  0999 V2000
    6.5819    7.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819    5.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    7.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9708    7.4058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2762    7.0049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9708    8.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    8.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597    8.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3597    7.4058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7487    7.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    8.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0541    8.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3597    8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    7.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    6.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597    6.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    8.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541    9.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5905    9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157   10.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    9.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3587    9.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872    9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8442    9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    5.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2762    5.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7673   10.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7522   10.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708    5.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9708    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
 33 27  1  0  0  0  0
 27  2  1  0  0  0  0
  2 29  1  0  0  0  0
 29 34  1  0  0  0  0
 34  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 12 13  1  0  0  0  0
  1  6  1  0  0  0  0
 29  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
  6 15  1  1  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
 10 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 31 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 19  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  6  0  0  0
 31 25  1  1  0  0  0
 31 32  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <LM_ID>
LMST01080024

> <COMMON_NAME>
Solagenin

> <SYSTEMATIC_NAME>
(25S)-3-oxo-5alpha-spirostan-6alpha-ol

> <FORMULA>
C27H42O4

> <MASS>
430.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(25S)-6alpha-hydroxy-5alpha-spirostan-3-one

> <INCHI_KEY>
KALHZODBSBGPIA-VIWRHHLTSA-N

> <INCHI>
InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,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])C[C@H](O)[C@@]2([H])CC(=O)C1)CC[C@H](C)CO6)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
178607

> <ABBREVIATION>
ST 27:3;O4

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
155860

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
374015

> <CITATION>
-

$$$$