LMPK12010349
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    7.4377    8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4377    7.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530    7.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530    8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    9.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683    7.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683    8.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607    9.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    9.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9008    8.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8257    9.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8257   10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9008   10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756   10.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304    9.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5822   10.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    6.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7828    7.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7508    8.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9008   11.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4133   12.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117    7.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901    6.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7379    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3467    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    3.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5211    6.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4355    6.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757    6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996    5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    4.0093    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
  1 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  8  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 28 34  1  0     0  0
 33 27  1  0     0  0
 27 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  1     0  0
 29 20  1  1     0  0
 30 24  1  6     0  0
 31 25  1  1     0  0
 32 26  1  6     0  0
M  CHG  1  10   1
M  END
> <LM_ID>
LMPK12010349

> <COMMON_NAME>
Petunidin 3-glucoside

> <SYSTEMATIC_NAME>
2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-(beta-D-glucopyranosyloxy)-1-benzopyrylium

> <FORMULA>
C22H23O12

> <MASS>
479.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Anthocyanidins [PK1201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CCQDWIRWKWIUKK-QKYBYQKWSA-O

> <INCHI>
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1

> <SMILES>
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(O)C=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>
C12139

> <HMDB_ID>
-

> <CHEBI_ID>
31985

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
443651

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 186720

> <CITATION>
-

$$$$