LMST01010523
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
   11.0644    8.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   10.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784   10.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1872    9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487   10.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7061    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8310   10.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615    9.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9165   11.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8200   11.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962   12.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8323   12.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542   11.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4159   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1356   12.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    8.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   10.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    8.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    7.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1872    7.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0644    7.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731    8.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    9.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    7.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6986   11.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0449   12.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1872    8.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962   13.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542   10.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    6.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1872    6.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    9.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  1  0  0  0
  5 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  6  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  1  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  1  0  0  0
  9 31  1  6  0  0  0
 12 32  1  6  0  0  0
  4 33  1  6  0  0  0
 13 34  1  1  0  0  0
 15 35  1  1  0  0  0
 22 36  1  6  0  0  0
 27 30  1  6  0  0  0
 23 37  2  0  0  0  0
 26 38  1  6  0  0  0
M  END
> <LM_ID>
LMST01010523

> <COMMON_NAME>
28-Norcastasterone

> <SYSTEMATIC_NAME>
6-oxo-cholestan-2alpha,3alpha,22R,23R-tetrol

> <FORMULA>
C27H46O5

> <MASS>
450.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Brassinone

> <INCHI_KEY>
YNZRNENZMVIPBX-SCLBUMFYSA-N

> <INCHI>
InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1

> <SMILES>
[C@]12(CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)CC(C)C)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
188997

> <ABBREVIATION>
ST 27:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
13982110

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3702

> <CITATION>
11065283

$$$$