LMST01080013
  LIPID_MAPS_STRUCTURE_DATABASE

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.9365    7.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    6.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    7.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3186    7.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6275    7.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3186    8.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    8.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    8.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7008    7.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0830    7.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0830    8.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3919    8.8182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7008    9.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275    7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    7.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    6.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    7.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741    8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    9.6163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9306   10.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443   10.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667    9.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6851    9.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6093    9.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1684   10.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5544    6.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3186    6.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2455    7.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6275    5.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0871   10.4558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7781   10.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27  2  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  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
 35 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  1  1  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 25  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
> <LM_ID>
LMST01080013

> <COMMON_NAME>
Alliogenin

> <SYSTEMATIC_NAME>
(25R)-spirostan-2alpha,3beta,5alpha,6beta-tetrol

> <FORMULA>
C27H44O6

> <MASS>
464.31

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Spirostanols and derivatives [ST0108]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JASYOPOIUHUBJK-XLYQSDPOSA-N

> <INCHI>
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,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]5C[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1O)CC[C@@H](C)CO6)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185828

> <ABBREVIATION>
ST 27:2;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14656689

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
70761

> <CITATION>
-

$$$$