LMST01030129
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   11.1124    8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1068   10.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225   10.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    9.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0005   10.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9969    9.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7655    9.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7692   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866   10.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682   11.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8756   11.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7556   12.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879   12.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6173   11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4827   12.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3447   11.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2099   12.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    8.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3447   10.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    7.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    9.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    7.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   11.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0971   12.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    8.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7556   13.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6173   11.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4827   13.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    6.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    9.1825    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
 16 36  1  1  0  0  0
 22 37  1  6  0  0  0
 27 30  1  6  0  0  0
 23 38  2  0  0  0  0
 26 39  1  6  0  0  0
M  END
> <LM_ID>
LMST01030129

> <COMMON_NAME>
Castasterone

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

> <FORMULA>
C28H48O5

> <MASS>
464.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Ergosterols and C24-methyl derivatives [ST0103]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(22R,23R,24S)-2alpha,3alpha,22,23-tetrahydroxy-24-methyl-5alpha-cholestan-6-one

> <INCHI_KEY>
VYUIKSFYFRVQLF-YLNAYWRASA-N

> <INCHI>
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/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)[C@@H](C)C(C)C)CC[C@@]21[H])[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
23051

> <ABBREVIATION>
ST 28:1;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
133534

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3144969

> <CITATION>
-

$$$$