LMPK12080039
  LIPID_MAPS_STRUCTURE_DATABASE

 23 25  0  0  0  0            999 V2000
    9.1416   -5.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236   -5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599   -6.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138   -6.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -5.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9954   -4.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -5.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855   -4.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   -6.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3208   -7.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2150   -8.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1282   -7.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1470   -6.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2531   -6.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -4.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134   -3.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -9.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0064   -8.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9877   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239   -8.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4051   -9.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  8 11  1  1     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  1  2  1  0     0  0
  1 17  1  0     0  0
  6 18  1  0     0  0
 13 19  1  0     0  0
 14 20  1  0     0  0
 20 21  1  0     0  0
 12 22  1  0     0  0
 22 23  1  0     0  0
M  END
> <LM_ID>
LMPK12080039

> <COMMON_NAME>
8-Demethylduartin

> <SYSTEMATIC_NAME>
7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan

> <FORMULA>
C17H18O6

> <MASS>
318.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(3R)-8-de-O-methylduartin

> <INCHI_KEY>
FKSLFBLGVHYQCL-JTQLQIEISA-N

> <INCHI>
InChI=1S/C17H18O6/c1-21-13-6-4-11(17(22-2)15(13)20)10-7-9-3-5-12(18)14(19)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3/t10-/m0/s1

> <SMILES>
C1(O)C=CC2C[C@H](C3C=CC(OC)=C(O)C=3OC)COC=2C=1O

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0130883

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
162906559

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 450024

> <CITATION>
-

$$$$