Entry |
|
Name |
|
Formula |
C96H107O53
|
Exact mass |
2107.5678
|
Mol weight |
2108.845
|
Structure |
|
Reaction |
|
Pathway |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK12 Flavonoids
PK1201 Anthocyanidins
C16302 Ternatin A1
Phytochemical compounds [BR:br08003]
Flavonoids
Flavonoids
Anthocyanidins and anthocyanins
C16302 Ternatin A1
Glycosides [BR:br08021]
O-glycosides
Anthocyanin glycosides
Glycosylated delphinidin
C16302 Ternatin A1
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 149
1 C8y C 20.0900 -34.7900
2 C8x C 20.0900 -36.1900
3 C8y C 21.2800 -36.8900
4 C8y C 22.5400 -36.1900
5 C8y C 22.5400 -34.7900
6 C8x C 21.2800 -34.0900
7 C8x C 23.7300 -36.8900
8 C8y C 24.9200 -36.1900
9 C8y C 24.9200 -34.7900
10 O2x O 23.7300 -34.0900 #+
11 C8y C 26.1100 -34.0900
12 C8x C 27.3000 -34.7900
13 C8y C 28.5600 -34.0900
14 C8y C 28.5600 -32.6900
15 C8y C 27.3700 -31.9900
16 C8x C 26.1100 -32.6900
17 O2a O 27.3700 -30.5900
18 O1a O 29.7500 -31.9900
19 O2a O 29.7500 -34.7900
20 O1a O 21.2800 -38.2900
21 O1a O 18.9000 -34.0900
22 O2a O 26.1100 -36.8900
23 C1y C 26.1100 -38.2900
24 C1y C 24.9200 -38.9900
25 C1y C 24.9200 -40.3900
26 C1y C 26.1100 -41.0900
27 C1y C 27.3700 -40.3900
28 O2x O 27.3700 -38.9900
29 O1a O 23.7300 -38.2900
30 O1a O 23.7300 -41.0900
31 O1a O 26.1100 -42.4900
32 C1b C 28.5600 -41.0900
33 O7a O 29.7500 -40.3900
34 C7a C 30.9400 -41.0900
35 C1b C 32.1300 -40.3900
36 O6a O 30.9400 -42.4900
37 C6a C 33.3200 -41.0900
38 O6a O 34.5100 -40.3900
39 O6a O 33.3200 -42.4900
40 C1y C 30.9400 -35.4900
41 C1y C 30.9400 -36.8900
42 C1y C 32.2000 -37.5900
43 C1y C 33.3900 -36.8900
44 C1y C 33.3900 -35.4900
45 O2x O 32.2000 -34.7900
46 O1a O 29.7500 -37.5900
47 O1a O 32.2000 -38.9900
48 O1a O 34.5800 -37.5900
49 C1b C 34.5800 -34.7900
50 O7a O 35.7700 -35.4900
51 C7a C 36.9600 -34.7900
52 C2b C 38.2200 -35.4900
53 C2b C 39.4100 -34.7900
54 C8y C 40.6000 -35.4900
55 O6a O 36.9600 -33.3900
56 C8x C 40.6000 -36.8900
57 C8x C 41.8600 -37.5900
58 C8y C 43.0500 -36.8900
59 C8x C 43.0500 -35.4900
60 C8x C 41.8600 -34.7900
61 O2a O 44.2400 -37.5900
62 C1y C 45.4300 -36.8900
63 O2x O 46.6200 -37.5900
64 C1y C 47.8800 -36.8900
65 C1y C 47.8800 -35.4900
66 C1y C 46.6200 -34.7900
67 C1y C 45.4300 -35.4900
68 C1b C 49.1400 -37.5900
69 O7a O 50.3300 -36.8200
70 O1a O 49.0700 -34.7200
71 O1a O 46.6200 -33.3900
72 O1a O 44.2400 -34.7900
73 C7a C 51.5200 -37.5200
74 C2b C 52.7800 -36.8200
75 C2b C 53.9700 -37.5200
76 C8y C 55.1600 -36.8200
77 O6a O 51.5200 -38.9200
78 C8x C 55.1600 -35.4200
79 C8x C 56.3500 -37.5200
80 C8x C 57.6100 -36.8200
81 C8y C 57.6100 -35.4200
82 C8x C 56.3500 -34.7200
83 O2a O 58.8166 -34.7100
84 C1y C 60.0263 -35.3953
85 C1y C 60.0374 -36.8198
86 C1y C 61.2552 -37.5104
87 C1y C 62.4622 -36.8010
88 C1y C 62.4511 -35.3766
89 O2x O 61.2333 -34.6860
90 C1b C 63.6612 -34.6654
91 O1a O 64.8487 -35.3390
92 O1a O 63.6710 -37.4868
93 O1a O 61.2662 -38.9199
94 O1a O 58.8473 -37.5195
95 C1y C 26.1576 -29.8900
96 O2x O 26.1576 -28.4902
97 C1y C 24.9451 -27.7902
98 C1y C 23.7327 -28.4902
99 C1y C 23.7327 -29.8900
100 C1y C 24.9451 -30.5900
101 C1b C 24.9451 -26.3902
102 O7a O 26.1387 -25.7009
103 O1a O 22.5182 -27.7890
104 O1a O 22.5182 -30.5912
105 O1a O 24.9451 -31.9898
106 C7a C 27.3224 -26.3900
107 C2b C 28.5349 -25.6900
108 C2b C 29.7473 -26.3900
109 C8y C 30.9597 -25.6900
110 O6a O 27.3199 -27.7899
111 C8x C 32.1573 -26.3815
112 C8x C 33.3698 -25.6816
113 C8y C 33.3699 -24.2816
114 C8x C 32.1724 -23.5901
115 C8x C 30.9599 -24.2900
116 O2a O 34.5937 -23.5750
117 C1y C 35.8022 -24.2728
118 C1y C 35.8026 -25.6896
119 C1y C 37.0152 -26.3893
120 C1y C 38.2274 -25.6890
121 C1y C 38.2271 -24.2722
122 O2x O 37.0145 -23.5725
123 C1b C 39.4263 -23.5795
124 O7a O 40.6310 -24.2749
125 O1a O 39.4349 -26.3857
126 O1a O 37.0155 -27.7899
127 O1a O 34.5660 -26.4044
128 C7a C 41.8124 -23.5900
129 C2b C 43.0249 -24.2900
130 C2b C 44.2373 -23.5900
131 C8y C 45.4497 -24.2900
132 O6a O 41.8112 -22.1902
133 C8x C 45.4497 -25.6899
134 C8x C 46.6622 -26.3899
135 C8y C 47.8746 -25.6899
136 C8x C 47.8746 -24.2900
137 C8x C 46.6622 -23.5900
138 O2a O 49.0911 -26.3922
139 C1y C 50.2886 -25.7007
140 O2x O 51.4749 -26.3856
141 C1y C 52.6874 -25.6856
142 C1y C 52.6873 -24.2856
143 C1y C 51.5010 -23.6007
144 C1y C 50.2885 -24.3007
145 O1a O 51.5008 -22.1901
146 C1b C 53.9186 -26.3966
147 O1a O 53.9147 -23.5767
148 O1a O 49.0501 -23.5856
149 O1a O 55.1198 -25.7030
BOND 162
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 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 9 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 14 15 1
17 15 16 2
18 11 16 1
19 15 17 1
20 14 18 1
21 13 19 1
22 3 20 1
23 1 21 1
24 8 22 1
25 23 22 1 #Down
26 23 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 23 28 1
32 24 29 1 #Up
33 25 30 1 #Down
34 26 31 1 #Up
35 27 32 1 #Down
36 32 33 1
37 33 34 1
38 34 35 1
39 34 36 2
40 35 37 1
41 37 38 1
42 37 39 2
43 40 19 1 #Down
44 40 41 1
45 41 42 1
46 42 43 1
47 43 44 1
48 44 45 1
49 40 45 1
50 41 46 1 #Up
51 42 47 1 #Down
52 43 48 1 #Up
53 44 49 1 #Down
54 49 50 1
55 50 51 1
56 51 52 1
57 52 53 2
58 53 54 1
59 51 55 2
60 54 56 2
61 56 57 1
62 57 58 2
63 58 59 1
64 59 60 2
65 54 60 1
66 58 61 1
67 62 61 1 #Up
68 62 63 1
69 63 64 1
70 64 65 1
71 65 66 1
72 66 67 1
73 62 67 1
74 64 68 1 #Up
75 68 69 1
76 65 70 1 #Down
77 66 71 1 #Up
78 67 72 1 #Down
79 69 73 1
80 73 74 1
81 74 75 2
82 75 76 1
83 73 77 2
84 78 76 2
85 76 79 1
86 79 80 2
87 80 81 1
88 81 82 2
89 78 82 1
90 81 83 1
91 84 83 1 #Down
92 84 85 1
93 85 86 1
94 86 87 1
95 87 88 1
96 88 89 1
97 84 89 1
98 88 90 1 #Down
99 90 91 1
100 87 92 1 #Up
101 86 93 1 #Down
102 85 94 1 #Up
103 95 17 1 #Up
104 95 96 1
105 96 97 1
106 97 98 1
107 98 99 1
108 99 100 1
109 95 100 1
110 97 101 1 #Up
111 101 102 1
112 98 103 1 #Down
113 99 104 1 #Up
114 100 105 1 #Down
115 102 106 1
116 106 107 1
117 107 108 2
118 108 109 1
119 106 110 2
120 109 111 2
121 111 112 1
122 112 113 2
123 113 114 1
124 114 115 2
125 109 115 1
126 113 116 1
127 117 116 1 #Down
128 117 118 1
129 118 119 1
130 119 120 1
131 120 121 1
132 121 122 1
133 117 122 1
134 121 123 1 #Down
135 123 124 1
136 120 125 1 #Up
137 119 126 1 #Down
138 118 127 1 #Up
139 124 128 1
140 128 129 1
141 129 130 2
142 130 131 1
143 128 132 2
144 131 133 2
145 133 134 1
146 134 135 2
147 135 136 1
148 136 137 2
149 131 137 1
150 135 138 1
151 139 138 1 #Up
152 139 140 1
153 140 141 1
154 141 142 1
155 142 143 1
156 143 144 1
157 139 144 1
158 143 145 1 #Up
159 141 146 1 #Up
160 142 147 1 #Down
161 144 148 1 #Down
162 146 149 1
|