LMPK12080057
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.8495    8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    7.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    7.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    7.8392    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4751    8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187    8.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    6.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351    6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351    7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    7.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    6.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915    7.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    9.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   10.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    5.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915    6.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135    6.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    8.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   10.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    7.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  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  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  2  0  0  0  0
 14 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  6 19  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080057

> <COMMON_NAME>
Abruquinone B

> <SYSTEMATIC_NAME>
6,7,8,3',4'-Pentamethoxyisoflavanquinone

> <FORMULA>
C20H22O8

> <MASS>
390.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
TZOHVRDKXUMVIU-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3

> <SMILES>
C1(OC)C(OC)=CC2CC(C3=CC(=O)C(OC)=C(OC)C3=O)COC=2C=1OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
181021

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257521

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$