LMPK12060027
  LIPID_MAPS_STRUCTURE_DATABASE

 32 36  0     0  0            999 V2000
    7.7972   10.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752   10.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361   11.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   10.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142   11.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920    9.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920    8.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    7.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701    8.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701    9.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530    8.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361   12.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   12.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   12.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   11.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   12.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   12.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311   10.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920   11.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   11.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3142    8.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    8.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5091    7.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689    8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8311    6.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1180    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 31 32  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
  4  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  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  9  1  0  0  0  0
  9 26  1  1  0  0  0
  7 27  2  0  0  0  0
  3 28  1  0  0  0  0
 15 29  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <LM_ID>
LMPK12060027

> <COMMON_NAME>
Toxicarol

> <SYSTEMATIC_NAME>
(7aS,13aS)-13,13a-Dihydro-6-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one

> <FORMULA>
C23H22O7

> <MASS>
410.14

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Rotenoid flavonoids [PK1206]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
alpha-Toxicarol, Toxicarin

> <INCHI_KEY>
JLTNCZQNGBLBGO-MOPGFXCFSA-N

> <INCHI>
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1

> <SMILES>
C12OC(C)(C)C=CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3([H])C(=O)C1=C(O)C=2

> <KEGG_ID>
C10537

> <HMDB_ID>
-

> <CHEBI_ID>
9643

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
442826

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 47097

> <CITATION>
-

$$$$