LMPK12010029
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    7.4767   10.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527    9.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289   10.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527   11.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048    9.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809   10.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048   11.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567   11.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7497   10.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426   11.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426   12.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7497   12.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567   12.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   11.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354   12.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527    8.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    9.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6877    8.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044    7.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3681    5.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740    7.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428    8.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277    7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9828    6.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145    5.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    6.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4232    7.4714    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
 29 24  1  0     0  0
 24 25  1  0     0  0
 25 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  1     0  0
 25 20  1  1     0  0
 26 21  1  6     0  0
 27 22  1  1     0  0
 28 23  1  6     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
M  CHG  1  10   1
M  END
> <LM_ID>
LMPK12010029

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

> <SYSTEMATIC_NAME>
3,5,7,4'-Tetrahydroxyflavylium 3-(6''-acetylglucoside)

> <FORMULA>
C23H23O11

> <MASS>
475.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Anthocyanidins [PK1201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
SYFJGOZRUVEOJC-ZFVIQDPVSA-O

> <INCHI>
InChI=1S/C23H22O11/c1-10(24)31-9-18-19(28)20(29)21(30)23(34-18)33-17-8-14-15(27)6-13(26)7-16(14)32-22(17)11-2-4-12(25)5-3-11/h2-8,18-21,23,28-30H,9H2,1H3,(H2-,25,26,27)/p+1/t18-,19-,20+,21-,23-/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](COC(=O)C)O3)=CC=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
23584711

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 22002

> <CITATION>
-

$$$$