LMST01010172
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
   11.0501    8.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333    7.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    8.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715   10.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    7.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0459   10.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    9.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    9.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    8.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283    7.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715    8.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    6.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8959    8.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858    9.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9524   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9524   11.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482    9.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9482    8.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611   11.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9026   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307   11.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4947   12.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9026   11.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386   12.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7666   12.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7666   13.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   12.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3588   11.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   11.1012    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
  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
 21  7  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  2  0  0  0  0
 23 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 21 23  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
 31 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  6  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <LM_ID>
LMST01010172

> <COMMON_NAME>
3-dehydroecdysone

> <SYSTEMATIC_NAME>
(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione

> <FORMULA>
C27H42O6

> <MASS>
462.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione ; 3-Dehydroecdysone; 3-dehydroecdysone

> <INCHI_KEY>
GDSSFVCRVUQMRG-OSCDMYCUSA-N

> <INCHI>
InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1

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

> <KEGG_ID>
C02513

> <HMDB_ID>
-

> <CHEBI_ID>
17058

> <ABBREVIATION>
ST 27:3;O6

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5460083

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
7373

> <CITATION>
4649850

$$$$