LMPR0104150003
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.0000    9.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    9.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4381    9.9769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4381   10.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7191   11.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   10.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    9.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8762    9.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   10.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1572   11.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5952   11.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   12.0526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8762   12.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1572   12.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143   12.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    9.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    8.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   11.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    8.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   11.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   11.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701   11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742   12.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   13.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    6.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    7.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    5.9666    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
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <LM_ID>
LMPR0104150003

> <COMMON_NAME>
19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

> <SYSTEMATIC_NAME>


> <FORMULA>
C25H42O5

> <MASS>
422.30

> <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>
FNQCDBBIWXCSFD-VURRPJPOSA-N

> <INCHI>
InChI=1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21+,22-,23+,24-,25-/m0/s1

> <SMILES>
C1CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(CO)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]1(COC(=O)CC(C)C)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
194566

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42608223

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$