LMPK12010278
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    7.3824    8.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    7.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    7.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    8.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    9.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    7.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    8.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    9.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7921    9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910    8.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897    9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   10.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910   10.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7921   10.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910   11.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    9.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   10.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    6.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5705    7.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    8.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4564    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    6.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8439    5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1254    6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7471    5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    4.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338    3.8778    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
 15 17  1  0  0  0  0
  1 18  1  0  0  0  0
 14 19  1  0  0  0  0
  3 20  1  0  0  0  0
 21  8  1  0  0  0  0
 13 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
 29 23  1  6     0  0
 30 24  1  1     0  0
 31 25  1  6     0  0
 28 21  1  1     0  0
M  CHG  1  10   1
M  END
> <LM_ID>
LMPK12010278

> <COMMON_NAME>
Myrtillin

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

> <FORMULA>
C21H21O12

> <MASS>
465.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Anthocyanidins [PK1201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Delphinidin 3-O-beta-D-glucopyranoside; Delphinin; Delphinidin 3-glucoside

> <INCHI_KEY>
XENHPQQLDPAYIJ-PEVLUNPASA-O

> <INCHI>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

> <SMILES>
C1(O)=CC2[O+]=C(C3C=C(O)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>
C12138

> <HMDB_ID>
-

> <CHEBI_ID>
31463

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
443650

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 23110

> <CITATION>
-

$$$$