LMST01010572
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    8.6334    9.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548    8.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548    8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    7.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2337    8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2337    9.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    9.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    8.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   10.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2337   10.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   10.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    9.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990    9.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990   10.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556   10.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   11.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    9.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556   12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771   12.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8341   12.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775   12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5561   12.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3995   11.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3995   10.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2781   12.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6214   11.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    6.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    9.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556   13.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    8.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731    7.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2439   11.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    8.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8341   13.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675   11.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  1  0  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 28  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 29  6  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  1  0  0  0
 14 33  1  6     0  0
 20 32  1  1  0  0  0
  5 34  1  1     0  0
 25 35  1  0     0  0
  9 36  1  6     0  0
 22 37  1  6     0  0
 12 38  1  6     0  0
M  END
> <LM_ID>
LMST01010572

> <COMMON_NAME>
12alpha,20-dihydroxyecdysone

> <SYSTEMATIC_NAME>
2beta,3beta,12alpha,14alpha,20R22R,25-heptahydroxy-cholesta-7-en-6-one

> <FORMULA>
C27H44O8

> <MASS>
496.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YBADLLABDWLXQY-IDWNKQRJSA-N

> <INCHI>
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(31)26(5,34)20-6-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)12-22(32)25(20,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21+,22-,24+,25-,26+,27+/m0/s1

> <SMILES>
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]([H])(C[C@H](O)[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)[C@]21C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 27:2;O8

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171116437

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
221260

> <CITATION>
-

$$$$