LMPR0104050022
  LIPID_MAPS_STRUCTURE_DATABASE

 25 28  0     0  0            999 V2000
    8.4647    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626   10.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966   10.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287   10.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    7.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    9.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1966    9.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    7.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705   11.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2650   11.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6718   10.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650   12.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305   10.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7947    8.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325    7.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    5.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
 10 16  1  0  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  1  0  0  0
 16 15  1  0  0  0  0
  5 17  2  0     0  0
  6 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20  9  1  0     0  0
 19 21  1  1     0  0
  7 22  1  0     0  0
  8 23  1  0     0  0
  3 24  1  0     0  0
 15 25  1  0     0  0
M  END
> <LM_ID>
LMPR0104050022

> <COMMON_NAME>
Dracocephalumoid B

> <SYSTEMATIC_NAME>
(10S,16S)-12,16-epoxy-11,14,19-trihydroxy-17(15-16),18(4-3)-diabeo-abieta-3,5,8,11,13-pentaen-7-one

> <FORMULA>
C20H22O5

> <MASS>
342.15

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Abietane diterpenoids [PR010405]

> <SYNONYMS>


> <INCHI_KEY>
IARNMDNESJEEGE-FVINQWEUSA-N

> <INCHI>
InChI=1S/C20H22O5/c1-9-4-5-20(3)13(12(9)8-21)7-14(22)15-16(20)18(24)19-11(17(15)23)6-10(2)25-19/h7,10,21,23-24H,4-6,8H2,1-3H3/t10-,20-/m0/s1

> <SMILES>
C1[C@@]2(C)C(=CC(=O)C3=C2C(O)=C2O[C@@H](C)CC2=C3O)C(CO)=C(C)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120111

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
39296

> <CITATION>
33550196

$$$$