LMPK12050308
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    8.7406   12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   11.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   10.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396   11.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396   12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   12.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890   10.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387   11.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387   12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   12.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9881   10.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9881    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964    9.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   10.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964   11.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    9.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    9.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8912   12.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   11.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964    8.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460    7.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542    9.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7460    6.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    9.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964   12.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9875   12.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  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
  8 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 14  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  3 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050308

> <COMMON_NAME>
Cajaisoflavone

> <SYSTEMATIC_NAME>


> <FORMULA>
C26H26O7

> <MASS>
450.17

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZCGBVHBPKBFGFW-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3

> <SMILES>
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C(OC)=CC(O)=C(C/C=C(\C)/C)C=3O)=COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034020

> <CHEBI_ID>
176138

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257320

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3821

> <CITATION>
-

$$$$