LMPK12010016
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
    7.7577   12.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   11.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   11.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997   13.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126   11.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   11.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   12.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2933   13.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9866   13.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545   12.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7127   13.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7029   14.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   14.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768   14.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5608   14.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   13.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287   10.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0479   11.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7212   10.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277    8.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6640    7.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0175    9.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0783    7.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527   10.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893    9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910    8.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592    8.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9226    8.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3567    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  0     0  0
 25 31  1  0     0  0
 30 24  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  1     0  0
 26 20  1  1     0  0
 27 21  1  6     0  0
 28 22  1  1     0  0
 29 23  1  6     0  0
M  CHG  1  10   1
M  END
> <LM_ID>
LMPK12010016

> <COMMON_NAME>
Callistephin

> <SYSTEMATIC_NAME>
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

> <FORMULA>
C21H21O10

> <MASS>
433.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Anthocyanidins [PK1201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Pelargonidin 3-O-glucoside

> <INCHI_KEY>
ABVCUBUIXWJYSE-GQUPQBGVSA-O

> <INCHI>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <SMILES>
C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

> <KEGG_ID>
C12137

> <HMDB_ID>
-

> <CHEBI_ID>
31967

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
443648

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4295

> <CITATION>
-

$$$$