36 39  0  0  1  0  0  0  0  0999 V2000
   19.4546  -21.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546  -22.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6343  -23.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8143  -22.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8143  -21.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6343  -20.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9941  -23.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1739  -22.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1739  -21.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9941  -20.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -20.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -18.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1739  -18.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9941  -18.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7134  -20.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7134  -18.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5336  -18.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5336  -16.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8143  -19.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8143  -23.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2748  -23.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -17.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7174  -16.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3577  -16.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8828  -16.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0371  -16.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1969  -16.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3541  -16.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1969  -18.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3767  -17.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -21.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9941  -24.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7174  -14.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9941  -21.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2781  -20.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0540  -17.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 12 17  1  0     0  0
 17 18  1  1     0  0
  5 19  1  1     0  0
  4 20  1  1     0  0
  2 21  1  1     0  0
 12 22  1  1     0  0
 18 23  1  0     0  0
 18 24  1  6     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
 11 31  1  6     0  0
  7 32  2  0     0  0
 23 33  1  6     0  0
 10 34  1  6     0  0
  1 35  1  1     0  0
 28 36  1  0     0  0
M  END
> <ID>
CHEBI:80534

> <NAME>
26-Hydroxyecdysone

> <STAR>
2

> <FORMULA>
C27H44O7

> <MASS>
480.63410

> <MONOISOTOPIC_MASS>
480.30870

> <CHARGE>
0

> <SMILES>
C[C@H]([C@H](O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI>
InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20+,22+,23-,24?,25+,26+,27+/m0/s1

> <INCHIKEY>
CHEZKCVMQIAGLX-PBUSDRRUSA-N

> <CAS_REGISTRY_NUMBER>
52717-49-4

> <KEGG_COMPOUND_ACCESSION>
C16499

$$$$