| Entry |
|
|---|
| Name |
Heavenly blue anthocyanin;
Peonidin 3-(2-(6-(3-(glucosyl)caffeoyl)glucosyl)-6-(4-(6-(3-(glucosyl)caffeoyl)glucosyl)caffeoyl)glucoside) 5-glucoside
|
|---|
| Formula |
C79H91O45
|
|---|
| Exact mass |
1759.4832
|
|---|
| Mol weight |
1760.54
|
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| Structure |
|
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| Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1201 Anthocyanidins
C08642 Heavenly blue anthocyanin
Phytochemical compounds [BR:br08003]
Flavonoids
Flavonoids
Anthocyanidins and anthocyanins
C08642 Heavenly blue anthocyanin
Glycosides [BR:br08021]
O-glycosides
Anthocyanin glycosides
Glycosylated cyanidin
C08642 Heavenly blue anthocyanin
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 124
1 C8y C 16.8736 -8.6076
2 C8y C 16.8736 -7.2159
3 C8x C 15.6517 -9.2948
4 O2a O 18.0361 -9.3118
5 C8y C 18.0869 -6.5117
6 O2x O 15.6686 -6.5034 #+
7 C8y C 14.5168 -8.6076
8 C1y C 18.0530 -10.7373
9 C8x C 19.2917 -7.2159
10 C8x C 18.0869 -5.1119
11 C8y C 14.4637 -7.1989
12 C8y C 13.2504 -9.2948
13 C1y C 19.2407 -11.4415
14 O2x O 16.7611 -11.3905
15 C8y C 20.5136 -6.5203
16 C8x C 19.2917 -4.4247
17 C8x C 13.2504 -6.4947
18 O2a O 13.2504 -10.6777
19 C8x C 12.0287 -8.6076
20 O2a O 20.4880 -10.6524
21 C1y C 19.2068 -12.8329
22 C1y C 16.7971 -12.7820
23 C8y C 20.5136 -5.1202
24 O2a O 21.7099 -7.2159
25 C8y C 12.0287 -7.1989
26 C1y C 11.8590 -11.4328
27 C1y C 21.6504 -11.4668
28 C1y C 17.9935 -13.5033
29 O1a O 20.4031 -13.5541
30 C1b C 15.5838 -13.4523
31 O1a O 21.7269 -4.4247
32 O1a O 10.8238 -6.5034
33 O2x O 10.6626 -10.7456
34 C1y C 11.8590 -12.8246
35 C1y C 22.8637 -10.7796
36 O2x O 21.6504 -12.8583
37 O1a O 17.9595 -14.8946
38 O7a O 15.5499 -14.8438
39 C1y C 9.4579 -11.4328
40 C1y C 10.6626 -13.5202
41 O1a O 13.0553 -13.5202
42 C1y C 24.0603 -11.4668
43 O1a O 22.8637 -9.3965
44 C1y C 22.8637 -13.5627
45 C7a C 14.2666 -15.5143
46 C1y C 9.4579 -12.8246
47 C1b C 8.2529 -10.7373
48 O1a O 10.6626 -14.8946
49 C1y C 24.0770 -12.8583
50 O1a O 25.2737 -10.7712
51 C1b C 22.8637 -14.9542
52 C2b C 14.3026 -16.9057
53 O6a O 13.1402 -14.7931
54 O1a O 8.2529 -13.5288
55 O1a O 7.0397 -11.4328
56 O1a O 25.2737 -13.5627
57 C2b C 13.0809 -17.5673
58 C8y C 13.0553 -18.9591
59 C8x C 11.8250 -19.6208
60 C8x C 14.2433 -19.6717
61 C8y C 11.7997 -21.0122
62 C8x C 14.2877 -21.0631
63 C8y C 12.9873 -21.7251
64 O1a O 10.5777 -21.6827
65 O2a O 13.0320 -23.1252
66 C1y C 14.4384 -23.9480
67 C1y C 15.6434 -23.2777
68 O2x O 14.4130 -25.3396
69 C1y C 16.8480 -23.9735
70 O1a O 15.6517 -21.8862
71 C1y C 15.6264 -26.0609
72 C1y C 16.8927 -25.3650
73 O1a O 18.0444 -23.2947
74 C1b C 15.6008 -27.4353
75 O1a O 18.0191 -26.0693
76 O7a O 14.3874 -28.1226
77 O7a O 24.0761 -15.6542
78 C7a C 24.0761 -17.0542
79 C2b C 25.2885 -17.7542
80 O6a O 22.8555 -17.7587
81 C2b C 26.5010 -17.0542
82 C8y C 27.7134 -17.7542
83 C8x C 27.7133 -19.1800
84 C8x C 28.9256 -19.8801
85 C8y C 30.1381 -19.1802
86 C8y C 30.1383 -17.7544
87 C8x C 28.9259 -17.0543
88 O2a O 31.3628 -17.0471
89 O1a O 31.3741 -19.8943
90 C1y C 31.3628 -15.6471
91 O2x O 32.5589 -14.9570
92 C1y C 32.5592 -13.5570
93 C1y C 31.3470 -12.8567
94 C1y C 30.1510 -13.5468
95 C1y C 30.1506 -14.9468
96 O1a O 28.9673 -12.8635
97 C1b C 33.7550 -12.8673
98 O1a O 28.9386 -15.6461
99 O1a O 31.3476 -11.4801
100 O1a O 33.7550 -11.4673
101 C7a C 13.1750 -27.4226
102 C2b C 11.9437 -28.1333
103 O6a O 13.1749 -26.0401
104 C2b C 10.7313 -27.4333
105 C8y C 9.5189 -28.1333
106 C8x C 8.3102 -27.4355
107 C8y C 7.0977 -28.1355
108 C8y C 7.0978 -29.5355
109 C8x C 8.3064 -30.2333
110 C8x C 9.5189 -29.5333
111 O1a O 5.8627 -30.2488
112 O2a O 5.8667 -27.4245
113 C1a C 22.9223 -6.5159
114 C1y C 5.8667 -26.0245
115 O2x O 7.0822 -25.3226
116 C1y C 7.0822 -23.9226
117 C1y C 5.8697 -23.2226
118 C1y C 4.6542 -23.9245
119 C1y C 4.6542 -25.3245
120 O1a O 3.4417 -23.2245
121 C1b C 8.2946 -23.2226
122 O1a O 3.4095 -26.0433
123 O1a O 5.8698 -21.8400
124 O1a O 9.5070 -23.9226
BOND 135
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 1
5 2 6 2
6 3 7 1
7 8 4 1 #Up
8 5 9 2
9 5 10 1
10 6 11 1
11 7 12 1
12 8 13 1
13 8 14 1
14 9 15 1
15 10 16 2
16 11 17 1
17 12 18 1
18 12 19 2
19 13 20 1 #Down
20 13 21 1
21 14 22 1
22 15 23 2
23 15 24 1
24 17 25 2
25 26 18 1 #Up
26 27 20 1 #Up
27 21 28 1
28 21 29 1 #Up
29 22 30 1 #Up
30 23 31 1
31 25 32 1
32 26 33 1
33 26 34 1
34 27 35 1
35 27 36 1
36 28 37 1 #Down
37 30 38 1
38 33 39 1
39 34 40 1
40 34 41 1 #Down
41 35 42 1
42 35 43 1 #Down
43 36 44 1
44 38 45 1
45 39 46 1
46 39 47 1 #Up
47 40 48 1 #Up
48 42 49 1
49 42 50 1 #Up
50 44 51 1 #Up
51 45 52 1
52 45 53 2
53 46 54 1 #Down
54 47 55 1
55 49 56 1 #Down
56 52 57 2
57 57 58 1
58 58 59 2
59 58 60 1
60 59 61 1
61 60 62 2
62 61 63 2
63 61 64 1
64 63 65 1
65 66 65 1 #Up
66 66 67 1
67 66 68 1
68 67 69 1
69 67 70 1 #Down
70 68 71 1
71 69 72 1
72 69 73 1 #Up
73 71 74 1 #Up
74 72 75 1 #Down
75 74 76 1
76 7 11 2
77 16 23 1
78 19 25 1
79 22 28 1
80 40 46 1
81 44 49 1
82 62 63 1
83 71 72 1
84 51 77 1
85 77 78 1
86 78 79 1
87 78 80 2
88 79 81 2
89 81 82 1
90 82 83 2
91 83 84 1
92 84 85 2
93 85 86 1
94 86 87 2
95 82 87 1
96 86 88 1
97 85 89 1
98 90 88 1 #Up
99 90 91 1
100 91 92 1
101 92 93 1
102 93 94 1
103 94 95 1
104 90 95 1
105 94 96 1 #Up
106 92 97 1 #Up
107 95 98 1 #Down
108 93 99 1 #Down
109 97 100 1
110 76 101 1
111 101 102 1
112 101 103 2
113 102 104 2
114 104 105 1
115 105 106 2
116 106 107 1
117 107 108 2
118 108 109 1
119 109 110 2
120 105 110 1
121 108 111 1
122 107 112 1
123 24 113 1
124 114 112 1 #Up
125 114 115 1
126 115 116 1
127 116 117 1
128 117 118 1
129 118 119 1
130 114 119 1
131 118 120 1 #Up
132 116 121 1 #Up
133 119 122 1 #Down
134 117 123 1 #Down
135 121 124 1
|
|---|
