LMPK12050036
  LIPID_MAPS_STRUCTURE_DATABASE

 25 28  0     0  0            999 V2000
    7.4929   11.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   10.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   11.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384   12.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   10.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744   11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744   11.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   12.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7194   10.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7194    9.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272    9.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   10.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233   11.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290    9.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   12.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233    7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272    7.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311    7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311    8.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    6.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 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 11  1  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050036

> <COMMON_NAME>
Psoralenol

> <SYSTEMATIC_NAME>
2',3'-Dihydro-3',7-dihydroxy-2',2'-dimethyl-3,6'-bi(4H-1-benzopyran)-4-one

> <FORMULA>
C20H18O5

> <MASS>
338.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IPXXMSXJVCGTCG-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3

> <SMILES>
C1(O)=CC2OC=C(C3C=CC4OC(C)(C)C(O)CC=4C=3)C(=O)C=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185891

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5320772

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 429560

> <CITATION>
-

$$$$