LMPK12120509
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.4261    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2945    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2945    8.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4261    9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5577    8.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5577    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505    6.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6319    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    7.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    8.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202    9.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617    8.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617    7.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142    9.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   10.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   10.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4148   11.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7604   12.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   11.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   10.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   10.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   11.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442   10.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1052   10.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   10.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    9.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1416   11.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    9.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 19 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 20  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  1  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 21 31  1  6  0  0  0
 13 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12120509

> <COMMON_NAME>
Adunctin E

> <SYSTEMATIC_NAME>
(5aR) -1-Methoxy-4- (3-phenylpropionyl) -6-methyl-9alpha-isopropyl-5aalpha,6,7,8,9,9aalpha-hexahydrodibenzofuran-3,6beta-diol

> <FORMULA>
C26H32O5

> <MASS>
424.22

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Chalcones and dihydrochalcones [PK1212]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OQZVJZANQOAJDB-DHGXCEOKSA-N

> <INCHI>
InChI=1S/C26H32O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-9,14-15,17,21,25,28-29H,10-13H2,1-4H3/t17-,21+,25-,26+/m1/s1

> <SMILES>
C1C(CCC(=O)C2C(O)=CC(OC)=C3[C@]4([H])[C@@H](C(C)C)CC[C@@](O)(C)[C@]4([H])OC=23)=CC=CC=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
42607690

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 130377

> <CITATION>
-

$$$$