LMPK12090034
  LIPID_MAPS_STRUCTURE_DATABASE

 24 28  0  0  0  0  0  0  0  0999 V2000
    6.8753    8.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    8.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    8.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    8.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    9.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    7.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    8.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    8.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    9.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9481    7.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9481    6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8190    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6900    6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6900    7.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8190    8.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277    6.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    9.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    9.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6465    6.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2377    7.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6465    7.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    7.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  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  2  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  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 16  1  0  0  0  0
 16 11  2  0  0  0  0
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  0  0  0  0
 12 17  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090034

> <COMMON_NAME>
Tephrosol

> <SYSTEMATIC_NAME>
3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan

> <FORMULA>
C17H10O7

> <MASS>
326.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BNMBLJAZXHNNMI-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-11(7)23-16(8)15/h2-5,18H,6H2,1H3

> <SMILES>
C1(O)C(OC)=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
196335

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14704585

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 62125

> <CITATION>
-

$$$$