LMPK12010242
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    7.4147   10.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287    9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   10.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218   11.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423   10.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354   11.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488   11.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8729   10.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7971   11.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7971   12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8729   12.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488   12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   11.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125   12.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    8.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    8.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8729   13.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535   13.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6167    9.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9752    8.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1668    7.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3791    5.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4231    8.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3591    8.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    7.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7816    6.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8454    6.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2933    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    3.7961    0.0000 O   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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 27 33  1  0     0  0
 32 26  1  0     0  0
 26 28  1  0     0  0
 28 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  1     0  0
 28 20  1  1     0  0
 29 23  1  6     0  0
 30 24  1  1     0  0
 31 25  1  6     0  0
 27 34  1  0     0  0
 34 35  1  0     0  0
 34 36  2  0     0  0
M  CHG  1  10   1
M  END
> <LM_ID>
LMPK12010242

> <COMMON_NAME>
Peonidin 3-(6''-acetylglucoside)

> <SYSTEMATIC_NAME>
2-(4-Hydroxy-3-methoxyphenyl)-3-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium

> <FORMULA>
C24H25O12

> <MASS>
505.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Anthocyanidins [PK1201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MBSKDCPWFSMEFD-WKKMNAASSA-O

> <INCHI>
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
75697

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
72193652

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3803

> <CITATION>
-

$$$$