LMST01010182
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
   11.0556    8.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387    7.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231    8.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767   10.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935    7.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0514   10.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    9.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3146    9.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    7.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    8.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    7.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767    8.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3146    6.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019    8.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4919    9.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583   10.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583   11.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540    9.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540    8.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7674   11.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9086   10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6373   11.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   12.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9086   11.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443   12.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7729   12.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7729   13.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2302   12.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658   10.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658   11.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2302   11.1025    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  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  6  1  0  0  0  0
 20  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 17  1  1  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  6  0  0  0
 30 31  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
M  END
> <LM_ID>
LMST01010182

> <COMMON_NAME>
2-deoxyecdysone

> <SYSTEMATIC_NAME>
(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one

> <FORMULA>
C27H44O5

> <MASS>
448.32

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
2-Deoxy-alpha-ecdysone

> <INCHI_KEY>
CRAPXAGGASWTPU-VQOIUDCISA-N

> <INCHI>
InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1

> <SMILES>
C12=CC([C@]3([H])C[C@@H](O)CC[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>
C16495

> <HMDB_ID>
-

> <CHEBI_ID>
19566

> <ABBREVIATION>
ST 27:2;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13939876

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
393576; 7091

> <CITATION>
867050

$$$$