KEGG   COMPOUND: C17513
Entry
C17513                      Compound                               
Name
trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester;
beta-D-Gentiobiosyl beta-D-glucosyl crocetin
Formula
C38H54O19
Exact mass
814.3259
Mol weight
814.824
Structure
Reaction
Pathway
map00999  Biosynthesis of various plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00900  Crocin biosynthesis, crocetin => crocin
Enzyme
2.4.1.271       2.4.1.330
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Carotenoids and apocarotenoids
   Apocarotenoids
    C17513  beta-D-Gentiobiosyl beta-D-glucosyl crocetin
Other DBs
PubChem: 96023858
ChEBI: 62771
KNApSAcK: C00045803
NIKKAJI: J40.299K
KCF data

ATOM        57
            1   C2b C    45.8936  -23.1077
            2   C2c C    47.0769  -23.8037
            3   C2b C    44.7103  -23.8037
            4   C7a C    48.3299  -23.1077
            5   C1a C    47.0769  -25.1959
            6   C2b C    43.5270  -23.1077
            7   O7a O    48.3299  -21.7155
            8   O6a O    49.5132  -23.8037
            9   C2c C    42.2740  -23.8037
            10  C2b C    41.0907  -23.1077
            11  C1a C    42.2740  -25.1959
            12  C2b C    39.9074  -23.8037
            13  C2b C    38.6545  -23.1077
            14  C2b C    37.4711  -23.8037
            15  C2c C    36.2878  -23.1077
            16  C2b C    35.0349  -23.8037
            17  C1a C    36.2878  -21.7155
            18  C2b C    33.8515  -23.1077
            19  C2b C    32.6682  -23.8037
            20  C2c C    31.4849  -23.1077
            21  C7a C    30.2320  -23.8037
            22  C1a C    31.4849  -21.7155
            23  O7a O    30.2320  -25.1959
            24  O6a O    29.0486  -23.1077
            25  C1y C    29.0264  -25.8920
            26  O2x O    27.8376  -25.2054
            27  C1y C    26.6319  -25.9014
            28  C1y C    26.6317  -27.2936
            29  C1y C    27.8205  -27.9801
            30  C1y C    29.0262  -27.2841
            31  O1a O    27.8203  -29.3721
            32  C1b C    25.4076  -25.1944
            33  O2a O    24.0782  -26.0207
            34  C1y C    22.7334  -26.8560
            35  O2x O    21.5182  -26.1543
            36  C1y C    20.3125  -26.8502
            37  C1y C    20.3123  -28.2423
            38  C1y C    21.5276  -28.9440
            39  C1y C    22.7333  -28.2482
            40  C1b C    19.0887  -26.1429
            41  O1a O    21.5274  -30.3468
            42  O1a O    19.0740  -28.9573
            43  O1a O    23.9290  -28.9389
            44  O1a O    25.4157  -27.9955
            45  O1a O    30.2485  -27.9901
            46  O1a O    17.8756  -26.8424
            47  C1y C    49.5355  -21.0195
            48  O2x O    50.7243  -21.7060
            49  C1y C    51.9300  -21.0100
            50  C1y C    51.9302  -19.6179
            51  C1y C    50.7414  -18.9313
            52  C1y C    49.5357  -19.6273
            53  O1a O    50.7415  -17.5393
            54  C1b C    53.1543  -21.7170
            55  O1a O    48.3134  -18.9213
            56  O1a O    53.1461  -18.9159
            57  O1a O    54.3556  -21.0233
BOND        59
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   29  31 1 #Up
            32   27  32 1 #Up
            33   32  33 1
            34   34  33 1 #Up
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   34  39 1
            41   36  40 1 #Up
            42   38  41 1 #Up
            43   37  42 1 #Down
            44   39  43 1 #Down
            45   28  44 1 #Down
            46   30  45 1 #Down
            47   40  46 1
            48   47   7 1 #Up
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   47  52 1
            55   51  53 1 #Up
            56   49  54 1 #Up
            57   52  55 1 #Down
            58   50  56 1 #Down
            59   54  57 1

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