LMPR0104150002
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5946    7.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3135    6.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0324    7.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0324    7.9305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3135    8.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514    6.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4703    7.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703    7.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7514    8.3456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1892    8.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    9.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4703    9.5908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7514    9.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    9.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0324    6.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0324    8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    8.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703    8.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644    8.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    9.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1229   10.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    6.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    7.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    6.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    7.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
  2 16  1  6  0  0  0
 12 17  1  1  0  0  0
  3 18  1  1  0  0  0
 16 19  1  0  0  0  0
  4 20  1  6  0  0  0
  7 21  1  1  0  0  0
 12 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 13 25  1  6  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <LM_ID>
LMPR0104150002

> <COMMON_NAME>
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

> <SYSTEMATIC_NAME>


> <FORMULA>
C25H42O6

> <MASS>
438.30

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C20 isoprenoids (diterpenes) [PR0104]

> <CLASS_LEVEL4>
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

> <SYNONYMS>


> <INCHI_KEY>
SISDWSWQMNJRHZ-FLYLZWCYSA-N

> <INCHI>
InChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1

> <SMILES>
[C@@H]1(OC(=O)CC(C)C)CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(CO)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]1(CO)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
169554

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42608222

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$