LMST01010613
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
   11.0537    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1835    9.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368    7.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    8.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751   10.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1919    7.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   10.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    7.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600    9.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133    9.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751    6.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600    7.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110    8.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6110    7.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    9.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    7.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751    8.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133    6.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994    8.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892    9.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9560   10.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9560   11.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    9.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9517    8.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7646   11.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   10.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6341   11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4981   12.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0421   12.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7700   12.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262   12.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621   10.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621   11.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262   11.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   12.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7699   13.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
 21  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  1  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 26 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  6  0  0  0
 26 25  1  6  0  0  0
 26 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  6  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0     0  0
 31 37  2  0     0  0
M  END
> <LM_ID>
LMST01010613

> <COMMON_NAME>
22-oxo-20-hydroxyecdysone

> <SYSTEMATIC_NAME>
2beta,3beta,14alpha,20,25-pentahydroxy-5beta-cholest-7-en-6,22-dione

> <FORMULA>
C27H42O7

> <MASS>
478.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IILSBUXFTVZCJS-DPROJNMLSA-N

> <INCHI>
InChI=1S/C27H42O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-21,29-30,32-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,24+,25+,26+,27+/m0/s1

> <SMILES>
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)C(=O)CCC(O)(C)C)[H])=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:3;O7

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14442966

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
65004

> <CITATION>
17226485

$$$$