LMPK12112940
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    7.7691    8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    7.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    7.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457    7.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457    8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    9.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    7.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3225    7.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3225    8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    9.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127    9.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1183    8.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0236    9.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0236   10.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1183   11.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127   10.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1183   12.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9140   11.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    7.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127    7.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    9.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    9.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396    7.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6945   10.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   11.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692   13.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678   15.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   13.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7759   16.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809   12.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   12.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558   13.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052   14.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918   14.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412   15.4680    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
  7 11  2  0  0  0  0
  9 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
 32 38  1  0     0  0
 37 31  1  0     0  0
 31 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  1     0  0
 33 19  1  1     0  0
 34 28  1  6     0  0
 35 29  1  1     0  0
 36 30  1  6     0  0
M  END
> <LM_ID>
LMPK12112940

> <COMMON_NAME>
Casticin 3'-glucoside

> <SYSTEMATIC_NAME>


> <FORMULA>
C25H28O13

> <MASS>
536.15

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XLAIEMDZJHCSTR-STBHGANZSA-N

> <INCHI>
InChI=1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15-,17-,20+,21-,25-/m1/s1

> <SMILES>
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
90657483

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$