KEGG   COMPOUND: C17513Help
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
Mol fileKCF fileDB search
Reaction
Pathway
map00999  Biosynthesis of secondary metabolites - unclassified
map01110  Biosynthesis of secondary metabolites
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
BRITE hierarchy
Other DBs
PubChem: 96023858
ChEBI: 62771
ChEMBL: CHEMBL2311863
KNApSAcK: C00045803
NIKKAJI: J40.299K
KCF data Show

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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