LMST01010158
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0  0  0  0  0  0  0  0999 V2000
    9.0817    7.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    7.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0678    6.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    7.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3783    6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782    8.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    6.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9646    7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    8.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    7.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716    6.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5579    7.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645    6.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    5.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881    7.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0695    8.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    8.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8181    9.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145    7.6368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8145    6.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    9.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935    8.7093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0040    9.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8884    9.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    9.9308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2988   10.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197    9.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4145    9.5236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8729    8.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645    8.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6592    8.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935    9.5236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5935   10.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7092    9.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    8.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197    8.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 33  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
 20  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 33  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 13  1  0  0  0  0
 13 15  1  1  0  0  0
 25 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 18  1  0  0  0  0
 25 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  6  0  0  0
 25 24  1  6  0  0  0
 25 35  1  0  0  0  0
 35 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 37  1  0  0  0  0
 37 31  1  0  0  0  0
 35 27  1  6  0  0  0
 28 29  1  6  0  0  0
 31 30  1  0  0  0  0
 31 38  1  1  0  0  0
 31 32  1  0  0  0  0
 33 34  1  6  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <LM_ID>
LMST01010158

> <COMMON_NAME>
(25S)-11alpha,20,26-trihydroxyecdysone

> <SYSTEMATIC_NAME>
(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one

> <FORMULA>
C27H44O9

> <MASS>
512.30

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KLDBEDBIBHZKCM-RPVATTIGSA-N

> <INCHI>
InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,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])[C@H](O)C[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CC[C@](O)(CO)C)[H])=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
46739

> <ABBREVIATION>
ST 27:2;O9

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16755647

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$