KEGG   COMPOUND: C16367
Entry
C16367                      Compound                               
Name
Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
Formula
C30H27O15
Exact mass
627.135
Mol weight
627.5264
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C16367  Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C16367  Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated delphinidin
    C16367  Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)
Other DBs
PubChem: 47205675
ChEBI: 80474
LIPIDMAPS: LMPK12010294
KNApSAcK: C00006879
NIKKAJI: J1.002.891D
LinkDB
KCF data

ATOM        45
            1   C8y C     9.9932  -17.1909
            2   C8y C     9.9932  -15.7933
            3   C8x C     8.8052  -15.0945
            4   C8y C     7.5474  -15.7933
            5   C8x C     7.5474  -17.1909
            6   C8y C     8.8052  -17.8898
            7   C8x C    11.1113  -17.8898
            8   C8y C    12.3692  -17.1909
            9   C8y C    12.3692  -15.7933
            10  O2x O    11.1113  -15.0945 #+
            11  O1a O     8.8052  -19.2874
            12  O1a O     6.3594  -15.0945
            13  C8y C    13.5572  -15.0945
            14  C8x C    14.7452  -15.7933
            15  C8y C    16.0730  -15.0945
            16  C8y C    16.0730  -13.6969
            17  C8y C    14.8151  -12.9980
            18  C8x C    13.5572  -13.6969
            19  O1a O    17.2609  -12.9980
            20  O2a O    13.5572  -17.8898
            21  C1y C    14.7452  -18.5886
            22  C1y C    14.7452  -20.0561
            23  C1y C    15.9332  -20.7549
            24  C1y C    17.1911  -20.0561
            25  C1y C    17.1911  -18.5886
            26  O2x O    15.9332  -17.8898
            27  C1b C    18.3791  -17.8898
            28  O1a O    15.9332  -22.1526
            29  O1a O    13.4873  -20.7549
            30  O1a O    18.3791  -20.7549
            31  O7a O    19.5671  -18.5886
            32  C7a C    20.7550  -17.9596
            33  C2b C    21.9430  -18.6585
            34  C2b C    23.2009  -17.9596
            35  C8y C    24.3889  -18.6585
            36  O6a O    20.7550  -16.5620
            37  C8x C    24.3889  -20.0561
            38  C8x C    25.5769  -20.7549
            39  C8y C    26.7649  -20.0561
            40  C8y C    26.7649  -18.6585
            41  C8x C    25.5769  -17.9596
            42  O1a O    28.0228  -20.7549
            43  O1a O    27.9529  -17.9596
            44  O1a O    14.8151  -11.6004
            45  O1a O    17.2609  -15.8632
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    6  11 1
            13    4  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22    8  20 1
            23   21  20 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Down
            31   23  28 1 #Down
            32   22  29 1 #Up
            33   24  30 1 #Up
            34   27  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   32  36 2
            40   35  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   35  41 1
            46   39  42 1
            47   40  43 1
            48   17  44 1
            49   15  45 1

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