LMPK12113218
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0  0  0  0  0  0  0  0999 V2000
   14.9026   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   10.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   12.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948   10.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260   10.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    9.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260    8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1182    9.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416   10.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494   10.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    9.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416    8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260    7.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   10.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    8.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416    7.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6871   12.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9026   13.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416   11.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   11.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8152    9.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864    5.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327    5.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    6.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    7.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    7.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5175    7.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3398    6.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    6.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415    7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    8.3028    0.0000 C   0  0  0  0  0  0  0  0  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 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 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 30 36  1  0     0  0
 35 29  1  0     0  0
 29 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  1     0  0
 31 20  1  1     0  0
 32 26  1  6     0  0
 33 27  1  1     0  0
 34 28  1  6     0  0
M  END
> <LM_ID>
LMPK12113218

> <COMMON_NAME>
Gossypetin 3,8-dimethyl ether 5-glucoside

> <SYSTEMATIC_NAME>
2- (3,4-Dihydroxyphenyl) -5- (beta-D-glucopyranosyloxy) -7-hydroxy-3,8-dimethoxy-4H-1-benzopyran-4-one

> <FORMULA>
C23H24O13

> <MASS>
508.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3,8-dimethoyx-5,7,3',4'-tetrahydroxyflavone 5-glucoside

> <INCHI_KEY>
HRDAUXPFNNIQDO-BOPAVVEHSA-N

> <INCHI>
InChI=1S/C23H24O13/c1-32-20-11(27)6-12(34-23-18(31)17(30)15(28)13(7-24)35-23)14-16(29)22(33-2)19(36-21(14)20)8-3-4-9(25)10(26)5-8/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15-,17+,18-,23-/m1/s1

> <SMILES>
C1C=C(O)C(O)=CC=1C1=C(OC)C(=O)C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(O)=C(OC)C=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101762773

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 2729927

> <CITATION>
-

$$$$