LMST01150003
  LIPID_MAPS_STRUCTURE_DATABASE

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.7678    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    5.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    5.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    5.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1825    7.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    7.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0122    7.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3048    8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    6.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    7.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671    6.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    6.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7197    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7197    8.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3048    8.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8326    9.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0754    9.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445    8.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6366    9.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3724    9.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1105    9.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
  8 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 10 19  1  1  0  0  0
  3 20  1  1  0  0  0
  8 21  1  1  0  0  0
  9 22  1  6  0  0  0
 14 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  6  0  0  0
 25 30  1  1  0  0  0
 29 31  1  0  0  0  0
 25 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <LM_ID>
LMST01150003

> <COMMON_NAME>
tomatidine

> <SYSTEMATIC_NAME>
(22S,25S)-spirosolan-3beta-ol

> <FORMULA>
C27H45NO2

> <MASS>
415.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Solanidines and alkaloid derivatives [ST0115]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XYNPYHXGMWJBLV-NYAPYGRYSA-N

> <INCHI>
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,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)[C@]6(CCC(CN6)C)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
95189

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6713949

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$