Showing NP-Card for Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin (NP0336484)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:27:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:27:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336484 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)
Mrv2104 05262308592D
84 96 0 0 0 0 999 V2000
-4.7934 0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 -0.9063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6420 -0.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9362 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -2.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -1.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2642 2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -2.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -3.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -3.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 -4.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7336 -4.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4649 -4.2866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1624 -4.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -5.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3061 -5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 -3.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -5.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -6.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 -6.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -5.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 -4.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -5.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8920 -4.1939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1520 -3.7867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1521 -2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 -0.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -6.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -6.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 -5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6195 -4.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 -4.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3253 -4.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3254 -3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0312 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0142 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2914 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 -6.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 -6.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7711 -3.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -6.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -5.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 20 1 0 0 0 0
7 9 1 0 0 0 0
20 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
8 17 1 6 0 0 0
4 18 1 0 0 0 0
2 19 1 0 0 0 0
11 21 1 0 0 0 0
61 22 2 0 0 0 0
61 26 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 25 2 0 0 0 0
25 28 1 0 0 0 0
27 26 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 39 1 1 0 0 0
30 31 1 1 0 0 0
33 31 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 40 1 0 0 0 0
63 41 2 0 0 0 0
63 45 1 0 0 0 0
41 42 1 0 0 0 0
41 58 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 57 1 0 0 0 0
45 44 2 0 0 0 0
44 47 1 0 0 0 0
46 45 1 0 0 0 0
46 49 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 59 1 6 0 0 0
49 50 1 6 0 0 0
52 50 2 0 0 0 0
50 53 1 0 0 0 0
51 52 1 0 0 0 0
51 55 2 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
9 60 1 1 0 0 0
20 61 1 1 0 0 0
54 62 1 0 0 0 0
28 63 1 6 0 0 0
84 64 2 0 0 0 0
84 67 1 0 0 0 0
64 82 1 0 0 0 0
64 80 1 0 0 0 0
82 65 2 0 0 0 0
65 66 1 0 0 0 0
65 79 1 0 0 0 0
67 66 2 0 0 0 0
66 69 1 0 0 0 0
68 67 1 0 0 0 0
68 71 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 81 1 1 0 0 0
71 72 1 6 0 0 0
74 72 2 0 0 0 0
72 75 1 0 0 0 0
73 74 1 0 0 0 0
73 77 2 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 83 1 0 0 0 0
47 84 1 1 0 0 0
M END
3D SDF for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)
Mrv2104 05262308592D
84 96 0 0 0 0 999 V2000
-4.7934 0.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -0.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 -0.9063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6420 -0.0816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9362 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2133 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 -2.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -1.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2642 2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -2.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -3.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -3.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 -4.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7336 -4.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4649 -4.2866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1624 -4.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -5.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3061 -5.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 -3.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -5.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -6.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 -6.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -5.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 -4.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -5.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8920 -4.1939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1520 -3.7867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1521 -2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 -0.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -6.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -6.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 -5.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6195 -4.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 -4.4197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3253 -4.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3254 -3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 -2.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0312 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0142 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2914 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 -6.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 -6.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7711 -3.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -6.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -5.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 20 1 0 0 0 0
7 9 1 0 0 0 0
20 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
8 17 1 6 0 0 0
4 18 1 0 0 0 0
2 19 1 0 0 0 0
11 21 1 0 0 0 0
61 22 2 0 0 0 0
61 26 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 25 2 0 0 0 0
25 28 1 0 0 0 0
27 26 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 39 1 1 0 0 0
30 31 1 1 0 0 0
33 31 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 40 1 0 0 0 0
63 41 2 0 0 0 0
63 45 1 0 0 0 0
41 42 1 0 0 0 0
41 58 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 57 1 0 0 0 0
45 44 2 0 0 0 0
44 47 1 0 0 0 0
46 45 1 0 0 0 0
46 49 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 59 1 6 0 0 0
49 50 1 6 0 0 0
52 50 2 0 0 0 0
50 53 1 0 0 0 0
51 52 1 0 0 0 0
51 55 2 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
9 60 1 1 0 0 0
20 61 1 1 0 0 0
54 62 1 0 0 0 0
28 63 1 6 0 0 0
84 64 2 0 0 0 0
84 67 1 0 0 0 0
64 82 1 0 0 0 0
64 80 1 0 0 0 0
82 65 2 0 0 0 0
65 66 1 0 0 0 0
65 79 1 0 0 0 0
67 66 2 0 0 0 0
66 69 1 0 0 0 0
68 67 1 0 0 0 0
68 71 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 81 1 1 0 0 0
71 72 1 6 0 0 0
74 72 2 0 0 0 0
72 75 1 0 0 0 0
73 74 1 0 0 0 0
73 77 2 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 83 1 0 0 0 0
47 84 1 1 0 0 0
M END
> <DATABASE_ID>
NP0336484
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/s2
> <INCHI_KEY>
ZFOZLANYTWCMKZ-YWDAXGEYNA-N
> <FORMULA>
C60H48O24
> <MOLECULAR_WEIGHT>
1153.02
> <EXACT_MASS>
1152.253552426
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
112.19543877128133
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
> <JCHEM_LOGP>
6.231808093333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.980662983903699
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583323695828069
> <JCHEM_PKA_STRONGEST_BASIC>
-5.217533055266255
> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001
> <JCHEM_REFRACTIVITY>
289.2129
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -8.948 0.535 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.265 -0.262 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.233 -1.802 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.884 -2.544 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.567 -1.747 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.598 -0.207 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.281 0.590 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.900 -1.692 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.932 -0.152 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.614 0.645 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.328 2.982 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.646 2.185 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.265 -0.097 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.947 0.700 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.979 2.240 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 0.338 3.037 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -3.551 -2.434 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -8.852 -4.084 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -11.614 0.480 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.217 -2.489 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.360 4.522 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.902 -3.400 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.568 -4.171 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.568 -5.711 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.902 -6.480 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.235 -5.710 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.601 -6.462 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.902 -8.020 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.236 -8.790 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.601 -8.002 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.903 -8.790 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.570 -8.789 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.237 -8.020 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.904 -10.330 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.237 -11.100 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.571 -10.329 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -9.905 -11.099 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 0.766 -6.481 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -3.236 -10.330 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -9.904 -8.019 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 1.477 -11.760 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.827 -12.503 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.145 -11.705 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.112 -10.165 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.763 -9.423 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 2.700 -7.866 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 5.430 -9.368 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.398 -7.829 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.017 -7.069 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 4.017 -5.546 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.636 -3.265 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.668 -4.804 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.335 -4.749 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.303 -3.210 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.954 -2.467 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 3.922 -0.927 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 5.494 -12.447 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 0.160 -12.557 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 6.716 -7.031 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -1.902 -1.860 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.235 -4.170 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 6.621 -2.412 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 1.446 -10.221 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 9.268 -12.182 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.935 -12.127 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 11.903 -10.587 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 10.554 -9.845 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 10.490 -8.288 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 13.220 -9.790 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.189 -8.250 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 11.807 -7.490 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.807 -5.968 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.426 -3.686 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.458 -5.226 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 13.125 -5.171 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.093 -3.631 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 11.744 -2.889 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 11.712 -1.349 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 13.284 -12.869 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 7.950 -12.979 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 14.506 -7.453 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 10.617 -12.924 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 14.411 -2.834 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 9.236 -10.642 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 19 CONECT 3 2 4 CONECT 4 3 5 18 CONECT 5 4 6 20 CONECT 6 1 7 5 CONECT 7 6 9 CONECT 8 20 9 17 CONECT 9 7 8 10 60 CONECT 10 9 12 13 CONECT 11 12 15 21 CONECT 12 10 11 CONECT 13 10 14 CONECT 14 13 15 CONECT 15 11 14 16 CONECT 16 15 CONECT 17 8 CONECT 18 4 CONECT 19 2 CONECT 20 5 8 61 CONECT 21 11 CONECT 22 61 23 60 CONECT 23 22 24 CONECT 24 23 25 38 CONECT 25 24 26 28 CONECT 26 61 25 27 CONECT 27 26 30 CONECT 28 25 29 63 CONECT 29 28 30 39 CONECT 30 27 29 31 CONECT 31 30 33 34 CONECT 32 33 36 40 CONECT 33 31 32 CONECT 34 31 35 CONECT 35 34 36 CONECT 36 32 35 37 CONECT 37 36 CONECT 38 24 CONECT 39 29 CONECT 40 32 CONECT 41 63 42 58 CONECT 42 41 43 CONECT 43 42 44 57 CONECT 44 43 45 47 CONECT 45 63 44 46 CONECT 46 45 49 CONECT 47 44 48 84 CONECT 48 47 49 59 CONECT 49 46 48 50 CONECT 50 49 52 53 CONECT 51 52 55 CONECT 52 50 51 CONECT 53 50 54 CONECT 54 53 55 62 CONECT 55 51 54 56 CONECT 56 55 CONECT 57 43 CONECT 58 41 CONECT 59 48 CONECT 60 22 9 CONECT 61 22 26 20 CONECT 62 54 CONECT 63 41 45 28 CONECT 64 84 82 80 CONECT 65 82 66 79 CONECT 66 65 67 69 CONECT 67 84 66 68 CONECT 68 67 71 CONECT 69 66 70 CONECT 70 69 71 81 CONECT 71 68 70 72 CONECT 72 71 74 75 CONECT 73 74 77 CONECT 74 72 73 CONECT 75 72 76 CONECT 76 75 77 83 CONECT 77 73 76 78 CONECT 78 77 CONECT 79 65 CONECT 80 64 CONECT 81 70 CONECT 82 64 65 CONECT 83 76 CONECT 84 64 67 47 MASTER 0 0 0 0 0 0 0 0 84 0 192 0 END SMILES for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O INCHI for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)InChI=1/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/s2 Structure for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin)
3D Structure for NP0336484 (Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H48O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.0200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.25355 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50+,51+,52+,53+,54+,55+,59+,60-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZFOZLANYTWCMKZ-YWDAXGEYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
