LMST01010618
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    9.3561   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -7.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -9.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -8.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -6.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -9.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -9.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -7.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556  -10.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -8.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -9.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -7.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -9.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -8.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -9.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476   -7.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521   -7.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808   -6.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808   -5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -8.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   -5.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544   -6.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254   -5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9109   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544   -5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6819   -4.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7963   -6.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7963   -5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398   -3.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -6.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -6.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -6.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 17  1  6  0  0  0
  3  6  1  0  0  0  0
 21  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 18  1  6  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 26 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  6  0  0  0
 26 25  1  6  0  0  0
 26 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  6  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 31 35  1  6     0  0
 15 36  1  0     0  0
 36 37  2  0     0  0
 36 38  1  0     0  0
M  END
> <LM_ID>
LMST01010618

> <COMMON_NAME>
3-deacetoxy alfredensterol

> <SYSTEMATIC_NAME>
2beta-acetoxy-3beta,22R-dihydroxy-5alpha-cholest-7-en-6-one

> <FORMULA>
C29H46O5

> <MASS>
474.33

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Cholesterol and derivatives [ST0101]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IAZDMCZKCXIPPW-LEMQEMIMSA-N

> <INCHI>
InChI=1S/C29H46O5/c1-16(2)7-10-24(31)17(3)20-8-9-21-19-13-25(32)23-14-26(33)27(34-18(4)30)15-29(23,6)22(19)11-12-28(20,21)5/h13,16-17,20-24,26-27,31,33H,7-12,14-15H2,1-6H3/t17-,20+,21-,22-,23+,24+,26+,27-,28+,29+/m0/s1

> <SMILES>
C12=CC([C@@]3([H])C[C@@H](O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1([C@H](C)[C@H](O)CCC(C)C)[H])=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 29:3;O5

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
163109581

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1982689

> <CITATION>
28333106

$$$$