Showing NP-Card for Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside] (NP0054592)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054592 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside] is found in Dendrobium sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])
Mrv1652304282202532D
100109 0 0 1 0 999 V2000
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M CHG 1 7 1
M END
3D MOL for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
7.2707 -8.1612 2.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8448 1.1853 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 1.2015 5.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 2.2939 6.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 2.5985 7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 -1.5573 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6309 -0.0692 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2635 2.2008 3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9063 1.7800 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3287 6.2150 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 7.5509 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 5.3525 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 4.5619 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 6.2351 -5.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 4.8302 -4.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 3.4418 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 6.4400 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 4.4358 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 7.3982 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 8.3805 -3.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 8.2754 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 6.6128 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 4.1943 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 2.9645 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1618 -0.0682 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2676 -1.8238 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 -2.3595 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 -0.2358 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4452 -1.4948 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.9894 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -0.8435 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 -1.5405 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.8638 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 -2.9598 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -3.2149 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -5.2906 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -5.6701 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
37 36 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 32 1 0
32 31 1 0
31 30 2 0
30 29 1 0
29 28 2 0
28 45 1 0
45 44 2 0
28 26 1 0
26 27 2 0
26 25 1 0
25 24 1 0
24 23 1 0
23 22 1 0
22 21 1 0
21 20 1 0
20 19 1 0
19 18 2 0
18 16 1 0
16 17 1 0
16 15 2 0
15 14 1 0
14 13 2 0
13 12 1 0
12 11 1 0
11 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 6 2 0
5 4 1 0
4 2 1 0
2 3 1 0
2 1 2 0
9 99 1 0
99100 1 0
99 97 1 0
97 98 1 0
97 95 1 0
95 96 1 0
13 55 1 0
55 54 2 0
54 53 1 0
53 52 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
73 86 1 0
86 87 2 0
65 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
61 94 2 0
21 50 1 0
50 51 1 0
50 48 1 0
48 49 1 0
48 46 1 0
46 47 1 0
33 42 1 0
42 43 1 0
42 40 1 0
40 41 1 0
40 38 1 0
38 39 1 0
38 35 1 0
44 31 1 0
46 23 1 0
52 19 1 0
94 56 1 0
53 15 1 0
92 63 1 0
95 11 1 0
87 70 1 0
84 75 1 0
37121 1 0
36119 1 0
36120 1 0
35118 1 1
33117 1 6
30116 1 0
29115 1 0
45129 1 0
44128 1 0
24113 1 0
24114 1 0
23112 1 6
21111 1 6
18110 1 0
17109 1 0
14108 1 0
11107 1 6
9106 1 1
8104 1 0
8105 1 0
4102 1 0
4103 1 0
3101 1 0
99170 1 6
100171 1 0
97168 1 6
98169 1 0
95166 1 1
96167 1 0
52136 1 0
57137 1 0
58138 1 0
60139 1 0
63140 1 1
65141 1 1
66142 1 0
66143 1 0
71144 1 0
72145 1 0
75146 1 1
77147 1 1
78148 1 0
78149 1 0
79150 1 0
80151 1 6
81152 1 0
82153 1 1
83154 1 0
84155 1 1
85156 1 0
86157 1 0
87158 1 0
88159 1 6
89160 1 0
90161 1 1
91162 1 0
92163 1 1
93164 1 0
94165 1 0
50134 1 1
51135 1 0
48132 1 1
49133 1 0
46130 1 6
47131 1 0
42126 1 6
43127 1 0
40124 1 6
41125 1 0
38122 1 1
39123 1 0
M CHG 1 54 1
M END
3D SDF for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])
Mrv1652304282202532D
100109 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1447 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
15 26 1 6 0 0 0
14 27 1 1 0 0 0
13 28 1 6 0 0 0
8 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
33 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
49 52 1 0 0 0 0
53 52 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
53 58 1 0 0 0 0
57 59 1 1 0 0 0
59 60 1 0 0 0 0
56 61 1 6 0 0 0
55 62 1 1 0 0 0
54 63 1 6 0 0 0
39 64 1 1 0 0 0
38 65 1 6 0 0 0
37 66 1 6 0 0 0
32 67 1 0 0 0 0
3 68 1 0 0 0 0
1 69 1 0 0 0 0
70 69 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
74 76 1 6 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
80 85 1 0 0 0 0
83 86 1 0 0 0 0
87 86 1 6 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
87 92 1 0 0 0 0
92 93 1 6 0 0 0
91 94 1 6 0 0 0
90 95 1 1 0 0 0
89 96 1 1 0 0 0
96 97 1 0 0 0 0
73 98 1 6 0 0 0
72 99 1 1 0 0 0
71100 1 6 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054592
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC=C(C=C2)C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC=C(O)C(O[C@@H]4O[C@H](COC(=O)C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1/t33-,34+,35+,36-,37+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53-,54+,58+,59+,60+,61+,62+/m0/s1
> <INCHI_KEY>
ZBGSTPIYSSCTDM-PYQYKBGBSA-O
> <FORMULA>
C62H71O38
> <MOLECULAR_WEIGHT>
1424.211
> <EXACT_MASS>
1423.361784266
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
132.1210956929427
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.59
> <JCHEM_LOGP>
-5.027499999999996
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.526339355590498
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2923981080193565
> <JCHEM_PKA_STRONGEST_BASIC>
-3.954055788744607
> <JCHEM_POLAR_SURFACE_AREA>
606.0100000000002
> <JCHEM_REFRACTIVITY>
323.93649999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])PDB for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 14.670 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.670 8.470 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 18.672 9.240 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.673 8.470 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.673 6.930 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.339 6.160 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 20.005 6.930 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 22.673 3.850 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 24.006 6.160 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.006 9.240 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 21.339 10.780 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.335 0.000 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -10.669 1.540 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.336 3.850 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.669 4.620 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.669 6.160 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.336 6.930 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.002 6.160 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.002 4.620 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -9.336 8.470 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -12.003 8.470 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -13.337 9.240 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.337 10.780 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.003 11.550 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.669 10.780 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -9.336 11.550 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -12.003 13.090 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -14.670 11.550 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -14.670 8.470 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -16.004 9.240 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 6 69 CONECT 2 1 3 CONECT 3 2 4 68 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 29 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 28 CONECT 14 13 15 27 CONECT 15 14 16 26 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 15 CONECT 27 14 CONECT 28 13 CONECT 29 8 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 67 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 37 41 CONECT 37 36 38 66 CONECT 38 37 39 65 CONECT 39 38 40 64 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 46 CONECT 52 49 53 CONECT 53 52 54 58 CONECT 54 53 55 63 CONECT 55 54 56 62 CONECT 56 55 57 61 CONECT 57 56 58 59 CONECT 58 57 53 CONECT 59 57 60 CONECT 60 59 CONECT 61 56 CONECT 62 55 CONECT 63 54 CONECT 64 39 CONECT 65 38 CONECT 66 37 CONECT 67 32 CONECT 68 3 CONECT 69 1 70 CONECT 70 69 71 75 CONECT 71 70 72 100 CONECT 72 71 73 99 CONECT 73 72 74 98 CONECT 74 73 75 76 CONECT 75 74 70 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 85 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 86 CONECT 84 83 85 CONECT 85 84 80 CONECT 86 83 87 CONECT 87 86 88 92 CONECT 88 87 89 CONECT 89 88 90 96 CONECT 90 89 91 95 CONECT 91 90 92 94 CONECT 92 91 87 93 CONECT 93 92 CONECT 94 91 CONECT 95 90 CONECT 96 89 97 CONECT 97 96 CONECT 98 73 CONECT 99 72 CONECT 100 71 MASTER 0 0 0 0 0 0 0 0 100 0 218 0 END 3D PDB for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])SMILES for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])OC[C@@H]1O[C@@H](OC2=CC=C(C=C2)C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC=C(O)C(O[C@@H]4O[C@H](COC(=O)C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1/t33-,34+,35+,36-,37+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53-,54+,58+,59+,60+,61+,62+/m0/s1 Structure for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside])
3D Structure for NP0054592 (Cyanidin 3-(6-malonylglucoside)-7,3'-bis[6-(4-glucosyl-p-hydroxybenzoyl)glucoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H71O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1424.2110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1423.36178 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}phenyl)-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)methyl]oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@H]1O[C@@H](OC2=CC=C(C=C2)C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=C4C=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)C(=[O+]C4=C3)C3=CC=C(O)C(O[C@@H]4O[C@H](COC(=O)C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)[C@@H](O)[C@H](O)[C@@H]4O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1/t33-,34+,35+,36-,37+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53-,54+,58+,59+,60+,61+,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZBGSTPIYSSCTDM-PYQYKBGBSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
