KEGG   COMPOUND: C12139Help
Entry
C12139                      Compound                               

Name
Petunidin 3-O-glucoside;
Petunidin 3-glucoside
Formula
C22H23O12
Exact mass
479.119
Mol weight
479.4108
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Anthocyanin biosynthesis
Brite
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C12139  Petunidin 3-O-glucoside
BRITE hierarchy
Other DBs
CAS: 
6988-81-4 71991-88-3
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        34
            1   O2a O    26.9477  -34.3958
            2   C1y C    28.2571  -35.1640
            3   O2x O    28.2571  -36.5546
            4   C1y C    29.4675  -34.4657
            5   C1y C    29.4675  -37.2529
            6   C1y C    30.6662  -35.1640
            7   O1a O    29.4675  -33.2850
            8   C1y C    30.6662  -36.5546
            9   C1b C    29.4675  -38.6438
            10  O1a O    31.8764  -34.4657
            11  O1a O    31.8764  -37.2472
            12  O1a O    28.2630  -39.3421
            13  C8y C    26.9558  -31.5908
            14  C8y C    25.7397  -32.2773
            15  C8x C    28.1604  -32.2949
            16  C8x C    26.9558  -30.1943
            17  O2x O    24.5294  -31.5792 #+
            18  C8y C    25.7339  -33.6798
            19  C8y C    29.3766  -31.6023
            20  C8y C    28.1720  -29.4960
            21  C8y C    23.3132  -32.2716
            22  C8x C    24.5177  -34.3781
            23  C8y C    29.3823  -30.2059
            24  O2a O    30.5811  -32.3065
            25  O1a O    28.1078  -28.0935
            26  C8y C    23.3073  -33.6682
            27  C8x C    22.1027  -31.5733
            28  O1a O    30.5928  -29.5076
            29  C1a C    31.7914  -31.6140
            30  C8y C    22.1027  -34.3722
            31  C8y C    20.8982  -32.2716
            32  C8x C    20.8982  -33.6682
            33  O1a O    22.1087  -35.7688
            34  O1a O    19.6820  -31.5733
BOND        37
            1     6  10 1 #Up
            2     8  11 1 #Down
            3     9  12 1
            4     6   8 1
            5     2   1 1 #Up
            6     2   3 1
            7     2   4 1
            8     3   5 1
            9     4   6 1
            10    4   7 1 #Down
            11    5   8 1
            12    5   9 1 #Up
            13   13  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 2
            22   18   1 1
            23   19  23 2
            24   19  24 1
            25   20  25 1
            26   21  26 2
            27   21  27 1
            28   23  28 1
            29   24  29 1
            30   26  30 1
            31   27  31 2
            32   30  32 2
            33   30  33 1
            34   31  34 1
            35   20  23 1
            36   22  26 1
            37   31  32 1

» Japanese version

DBGET integrated database retrieval system