Showing metabocard for Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate (HMDB0037663)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:55:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037663 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate has been detected, but not quantified in, green vegetables. This could make epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)
Mrv0541 05061309552D
96107 0 0 0 0 999 V2000
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-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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96 66 1 0 0 0 0
M END
3D MOL for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)HMDB0037663
RDKit 3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicate...
146157 0 0 0 0 0 0 0 0999 V2000
-1.4837 -4.1612 -3.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5918 6.9972 -5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 5.5334 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 5.6885 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 6.0434 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8208 5.3144 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 1.9203 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 0.6017 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 2.0027 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -1.7961 4.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -1.6202 8.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -0.4813 10.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 0.8392 7.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 0.8723 4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -0.1563 4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -3.4568 4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -5.3303 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -6.8489 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -6.3897 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3677 -4.6636 3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -2.6390 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.8111 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 0.3137 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 -1.2458 -6.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 -4.4092 -7.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -4.7883 -5.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 2 0
21 30 1 0
30 31 1 0
7 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 2 0
42 55 1 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
61 63 2 0
55 64 1 0
32 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 2 0
65 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 2 0
78 87 1 0
2 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
90 92 2 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 2 0
10 4 1 0
30 11 1 0
39 33 1 0
54 46 1 0
63 56 1 0
77 69 1 0
86 79 1 0
96 88 1 0
87 6 1 0
19 12 1 0
29 22 1 0
64 37 1 0
5 97 1 0
9 98 1 0
11 99 1 0
14100 1 0
15101 1 0
17102 1 0
18103 1 0
21104 1 0
23105 1 0
24106 1 0
26107 1 0
28108 1 0
29109 1 0
30110 1 0
31111 1 0
32112 1 0
35113 1 0
36114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
47119 1 0
49120 1 0
51121 1 0
53122 1 0
54123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
65130 1 0
70131 1 0
72132 1 0
74133 1 0
76134 1 0
77135 1 0
78136 1 0
80137 1 0
81138 1 0
83139 1 0
85140 1 0
86141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
3D SDF for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)
Mrv0541 05061309552D
96107 0 0 0 0 999 V2000
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 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
2.5133 0.9678 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
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 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
4.2868 -2.4750 0.0000 C 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
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 0.1709 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
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 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
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 1.5511 0.0000 C 0 0 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
0.7145 -2.8875 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
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
-2.8579 -1.6500 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 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 -2.4750 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 -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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 1.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 -2.0919 0.0000 O 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
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 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 -3.7125 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
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 -2.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 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
3.5724 -0.4125 0.0000 O 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
-2.8579 -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
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 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
4 1 2 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
21 1 1 0 0 0 0
21 7 2 0 0 0 0
22 2 1 0 0 0 0
22 8 2 0 0 0 0
23 3 1 0 0 0 0
23 9 2 0 0 0 0
24 10 2 0 0 0 0
24 11 1 0 0 0 0
25 12 2 0 0 0 0
25 13 1 0 0 0 0
26 14 2 0 0 0 0
26 15 1 0 0 0 0
27 16 2 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 4 1 0 0 0 0
30 5 1 0 0 0 0
31 6 1 0 0 0 0
32 7 1 0 0 0 0
32 29 2 0 0 0 0
33 8 1 0 0 0 0
33 30 2 0 0 0 0
34 9 1 0 0 0 0
34 31 2 0 0 0 0
35 16 1 0 0 0 0
36 19 2 0 0 0 0
37 10 1 0 0 0 0
38 11 2 0 0 0 0
39 12 1 0 0 0 0
40 13 2 0 0 0 0
41 14 1 0 0 0 0
42 15 2 0 0 0 0
43 19 1 0 0 0 0
43 28 2 0 0 0 0
44 17 2 0 0 0 0
45 20 2 0 0 0 0
46 20 1 0 0 0 0
47 18 1 0 0 0 0
48 35 2 0 0 0 0
48 44 1 0 0 0 0
49 36 1 0 0 0 0
50 46 2 0 0 0 0
51 45 1 0 0 0 0
52 48 1 0 0 0 0
52 50 1 0 0 0 0
53 49 1 0 0 0 0
53 51 1 0 0 0 0
54 28 1 0 0 0 0
54 49 2 0 0 0 0
55 37 2 0 0 0 0
55 38 1 0 0 0 0
56 39 2 0 0 0 0
56 40 1 0 0 0 0
57 41 2 0 0 0 0
57 42 1 0 0 0 0
58 50 1 0 0 0 0
58 51 2 0 0 0 0
59 52 1 0 0 0 0
60 21 1 0 0 0 0
60 47 1 0 0 0 0
61 22 1 0 0 0 0
61 59 1 0 0 0 0
62 23 1 0 0 0 0
63 53 1 0 0 0 0
63 62 1 0 0 0 0
64 24 1 0 0 0 0
65 25 1 0 0 0 0
66 26 1 0 0 0 0
67 27 1 0 0 0 0
68 29 1 0 0 0 0
69 30 1 0 0 0 0
70 31 1 0 0 0 0
71 32 1 0 0 0 0
72 33 1 0 0 0 0
73 34 1 0 0 0 0
74 35 1 0 0 0 0
75 36 1 0 0 0 0
76 37 1 0 0 0 0
77 38 1 0 0 0 0
78 39 1 0 0 0 0
79 40 1 0 0 0 0
80 41 1 0 0 0 0
81 42 1 0 0 0 0
82 54 1 0 0 0 0
83 55 1 0 0 0 0
84 56 1 0 0 0 0
85 57 1 0 0 0 0
86 58 1 0 0 0 0
87 59 1 0 0 0 0
88 64 2 0 0 0 0
89 65 2 0 0 0 0
90 66 2 0 0 0 0
91 43 1 0 0 0 0
91 60 1 0 0 0 0
92 44 1 0 0 0 0
92 61 1 0 0 0 0
93 45 1 0 0 0 0
93 62 1 0 0 0 0
94 46 1 0 0 0 0
94 64 1 0 0 0 0
95 47 1 0 0 0 0
95 65 1 0 0 0 0
96 63 1 0 0 0 0
96 66 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037663
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C4=C(OC(C(C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC(O)=C(O)C=C4)C=C3O)C2=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-35(74)48-44(17-27)92-61(22-2-5-30(69)33(72)8-22)59(87)52(48)50-46(94-64(88)24-10-37(76)55(83)38(77)11-24)20-45-51(58(50)86)53(63(62(93-45)23-3-6-31(70)34(73)9-23)96-66(90)26-14-41(80)57(85)42(81)15-26)49-36(75)19-43-28(54(49)82)18-47(60(91-43)21-1-4-29(68)32(71)7-21)95-65(89)25-12-39(78)56(84)40(79)13-25/h1-17,19-20,47,52-53,59-63,67-87H,18H2
> <INCHI_KEY>
SDNQRIGBMVBKOM-UHFFFAOYSA-N
> <FORMULA>
C66H50O30
> <MOLECULAR_WEIGHT>
1323.0852
> <EXACT_MASS>
1322.23869026
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
125.89782974138362
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.61
> <JCHEM_LOGP>
8.659895548666666
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.099221985502698
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6214805620572195
> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352793802
> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002
> <JCHEM_REFRACTIVITY>
326.31039999999945
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)HMDB0037663
RDKit 3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicate...
146157 0 0 0 0 0 0 0 0999 V2000
-1.4837 -4.1612 -3.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 -3.1722 -3.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -2.5120 -2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -2.0603 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -2.5501 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -2.2018 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -1.2489 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 -0.7604 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 0.1670 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -1.1181 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -0.6724 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -1.0941 -1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -1.9481 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -2.5899 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5178 -2.1691 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3217 -1.5464 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7166 -1.7401 -2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7648 -0.6669 -2.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4113 -0.4633 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 0.4077 -3.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 1.1443 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 0.9613 -4.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 2.0288 -4.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 1.8582 -6.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 0.6510 -6.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 0.4667 -7.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -0.4196 -6.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -1.6737 -6.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 -0.2160 -5.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 0.8377 -2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 1.5061 -1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -0.6804 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 0.6138 2.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 1.2769 4.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 0.7796 5.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 2.3675 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 2.8910 3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 2.2219 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 1.0818 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1276 0.4643 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 2.8358 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 4.3240 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 5.0566 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 6.0132 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 6.2218 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 6.7837 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 7.8376 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 8.4624 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 9.5399 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 8.0633 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 8.6758 -4.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4485 6.9931 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 6.5920 -5.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 6.3599 -2.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 4.5749 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 4.0748 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 4.9999 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 4.6321 2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 3.3346 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 2.9265 2.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 2.3964 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7199 1.0661 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 2.8069 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 3.9806 3.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -1.5599 3.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 -1.1466 4.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 -1.3605 5.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -1.9010 6.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -0.9563 6.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -1.1231 7.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -0.6947 8.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -0.8945 9.6785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9971 -0.0746 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 0.3686 8.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 0.1062 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 0.7519 5.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 -0.3162 5.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 -2.9493 3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -3.8235 3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 -5.0390 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 -5.8970 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 -5.6251 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -6.5258 2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 -4.4200 3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 -4.1253 3.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -3.5558 3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 -2.7255 2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -2.8518 -4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.5893 -4.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -1.3296 -5.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 -0.1133 -5.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -2.3136 -5.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -2.1327 -6.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 -3.5915 -5.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -4.5505 -6.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 -3.7868 -5.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -3.3046 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 0.5426 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.0897 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -3.2437 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 -2.8768 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 -2.3690 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4297 -0.1906 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 2.2233 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 2.9912 -4.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 2.6872 -6.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 1.2193 -7.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -1.7797 -7.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -1.0980 -5.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 1.2024 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 1.8655 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 -0.3420 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 1.2174 6.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 2.8877 5.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 0.7440 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 2.8231 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 2.3782 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 4.5162 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 8.2550 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 9.9295 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 8.3876 -5.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 6.9972 -5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 5.5334 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 5.6885 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 6.0434 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8208 5.3144 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 1.9203 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 0.6017 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 2.0027 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 -1.7961 4.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -1.6202 8.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -0.4813 10.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 0.8392 7.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 0.8723 4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -0.1563 4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -3.4568 4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -5.3303 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -6.8489 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -6.3897 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3677 -4.6636 3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -2.6390 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.8111 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 0.3137 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 -1.2458 -6.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 -4.4092 -7.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -4.7883 -5.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
8 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 2 0
21 30 1 0
30 31 1 0
7 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 2 0
42 55 1 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
61 63 2 0
55 64 1 0
32 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 2 0
65 78 1 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 2 0
78 87 1 0
2 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
90 92 2 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 2 0
10 4 1 0
30 11 1 0
39 33 1 0
54 46 1 0
63 56 1 0
77 69 1 0
86 79 1 0
96 88 1 0
87 6 1 0
19 12 1 0
29 22 1 0
64 37 1 0
5 97 1 0
9 98 1 0
11 99 1 0
14100 1 0
15101 1 0
17102 1 0
18103 1 0
21104 1 0
23105 1 0
24106 1 0
26107 1 0
28108 1 0
29109 1 0
30110 1 0
31111 1 0
32112 1 0
35113 1 0
36114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
47119 1 0
49120 1 0
51121 1 0
53122 1 0
54123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
65130 1 0
70131 1 0
72132 1 0
74133 1 0
76134 1 0
77135 1 0
78136 1 0
80137 1 0
81138 1 0
83139 1 0
85140 1 0
86141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
PDB for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.578 -0.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.666 1.009 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.691 1.807 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.090 0.319 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.268 2.497 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.781 2.895 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 4.001 -16.170 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 8.357 3.586 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 5.382 4.383 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -3.595 0.692 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.210 -3.905 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 10.669 -13.860 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.002 4.620 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -0.025 -4.601 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 CONECT 1 4 21 CONECT 2 5 22 CONECT 3 6 23 CONECT 4 1 29 CONECT 5 2 30 CONECT 6 3 31 CONECT 7 21 32 CONECT 8 22 33 CONECT 9 23 34 CONECT 10 24 37 CONECT 11 24 38 CONECT 12 25 39 CONECT 13 25 40 CONECT 14 26 41 CONECT 15 26 42 CONECT 16 27 35 CONECT 17 27 44 CONECT 18 28 47 CONECT 19 36 43 CONECT 20 45 46 CONECT 21 1 7 60 CONECT 22 2 8 61 CONECT 23 3 9 62 CONECT 24 10 11 64 CONECT 25 12 13 65 CONECT 26 14 15 66 CONECT 27 16 17 67 CONECT 28 18 43 54 CONECT 29 4 32 68 CONECT 30 5 33 69 CONECT 31 6 34 70 CONECT 32 7 29 71 CONECT 33 8 30 72 CONECT 34 9 31 73 CONECT 35 16 48 74 CONECT 36 19 49 75 CONECT 37 10 55 76 CONECT 38 11 55 77 CONECT 39 12 56 78 CONECT 40 13 56 79 CONECT 41 14 57 80 CONECT 42 15 57 81 CONECT 43 19 28 91 CONECT 44 17 48 92 CONECT 45 20 51 93 CONECT 46 20 50 94 CONECT 47 18 60 95 CONECT 48 35 44 52 CONECT 49 36 53 54 CONECT 50 46 52 58 CONECT 51 45 53 58 CONECT 52 48 50 59 CONECT 53 49 51 63 CONECT 54 28 49 82 CONECT 55 37 38 83 CONECT 56 39 40 84 CONECT 57 41 42 85 CONECT 58 50 51 86 CONECT 59 52 61 87 CONECT 60 21 47 91 CONECT 61 22 59 92 CONECT 62 23 63 93 CONECT 63 53 62 96 CONECT 64 24 88 94 CONECT 65 25 89 95 CONECT 66 26 90 96 CONECT 67 27 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 32 CONECT 72 33 CONECT 73 34 CONECT 74 35 CONECT 75 36 CONECT 76 37 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 41 CONECT 81 42 CONECT 82 54 CONECT 83 55 CONECT 84 56 CONECT 85 57 CONECT 86 58 CONECT 87 59 CONECT 88 64 CONECT 89 65 CONECT 90 66 CONECT 91 43 60 CONECT 92 44 61 CONECT 93 45 62 CONECT 94 46 64 CONECT 95 47 65 CONECT 96 63 66 MASTER 0 0 0 0 0 0 0 0 96 0 214 0 END 3D PDB for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)COMPND HMDB0037663 HETATM 1 O1 UNL 1 -1.484 -4.161 -3.519 1.00 0.00 O HETATM 2 C1 UNL 1 -0.710 -3.172 -3.339 1.00 0.00 C HETATM 3 O2 UNL 1 -0.866 -2.512 -2.271 1.00 0.00 O HETATM 4 C2 UNL 1 -1.256 -2.060 -1.108 1.00 0.00 C HETATM 5 C3 UNL 1 -0.533 -2.550 -0.047 1.00 0.00 C HETATM 6 C4 UNL 1 -0.707 -2.202 1.230 1.00 0.00 C HETATM 7 C5 UNL 1 -1.711 -1.249 1.526 1.00 0.00 C HETATM 8 C6 UNL 1 -2.459 -0.760 0.489 1.00 0.00 C HETATM 9 O3 UNL 1 -3.447 0.167 0.750 1.00 0.00 O HETATM 10 C7 UNL 1 -2.302 -1.118 -0.859 1.00 0.00 C HETATM 11 C8 UNL 1 -3.142 -0.672 -1.948 1.00 0.00 C HETATM 12 C9 UNL 1 -4.573 -1.094 -1.894 1.00 0.00 C HETATM 13 C10 UNL 1 -5.158 -1.948 -1.031 1.00 0.00 C HETATM 14 O4 UNL 1 -4.350 -2.590 -0.114 1.00 0.00 O HETATM 15 C11 UNL 1 -6.518 -2.169 -1.072 1.00 0.00 C HETATM 16 C12 UNL 1 -7.322 -1.546 -1.978 1.00 0.00 C HETATM 17 O5 UNL 1 -8.717 -1.740 -2.050 1.00 0.00 O HETATM 18 C13 UNL 1 -6.765 -0.667 -2.893 1.00 0.00 C HETATM 19 C14 UNL 1 -5.411 -0.463 -2.836 1.00 0.00 C HETATM 20 O6 UNL 1 -4.862 0.408 -3.760 1.00 0.00 O HETATM 21 C15 UNL 1 -3.644 1.144 -3.516 1.00 0.00 C HETATM 22 C16 UNL 1 -2.686 0.961 -4.577 1.00 0.00 C HETATM 23 C17 UNL 1 -1.890 2.029 -4.963 1.00 0.00 C HETATM 24 C18 UNL 1 -0.949 1.858 -6.001 1.00 0.00 C HETATM 25 C19 UNL 1 -0.814 0.651 -6.620 1.00 0.00 C HETATM 26 O7 UNL 1 0.126 0.467 -7.642 1.00 0.00 O HETATM 27 C20 UNL 1 -1.596 -0.420 -6.251 1.00 0.00 C HETATM 28 O8 UNL 1 -1.493 -1.674 -6.847 1.00 0.00 O HETATM 29 C21 UNL 1 -2.518 -0.216 -5.227 1.00 0.00 C HETATM 30 C22 UNL 1 -3.219 0.838 -2.118 1.00 0.00 C HETATM 31 O9 UNL 1 -2.082 1.506 -1.776 1.00 0.00 O HETATM 32 C23 UNL 1 -1.685 -0.680 2.896 1.00 0.00 C HETATM 33 C24 UNL 1 -0.871 0.614 2.929 1.00 0.00 C HETATM 34 C25 UNL 1 -0.835 1.277 4.133 1.00 0.00 C HETATM 35 O10 UNL 1 -1.625 0.780 5.203 1.00 0.00 O HETATM 36 C26 UNL 1 -0.050 2.367 4.240 1.00 0.00 C HETATM 37 C27 UNL 1 0.738 2.891 3.200 1.00 0.00 C HETATM 38 C28 UNL 1 0.676 2.222 1.996 1.00 0.00 C HETATM 39 C29 UNL 1 -0.127 1.082 1.883 1.00 0.00 C HETATM 40 O11 UNL 1 -0.128 0.464 0.684 1.00 0.00 O HETATM 41 C30 UNL 1 1.293 2.836 0.810 1.00 0.00 C HETATM 42 C31 UNL 1 1.416 4.324 1.109 1.00 0.00 C HETATM 43 O12 UNL 1 1.293 5.057 -0.077 1.00 0.00 O HETATM 44 C32 UNL 1 0.306 6.013 -0.258 1.00 0.00 C HETATM 45 O13 UNL 1 -0.388 6.222 0.815 1.00 0.00 O HETATM 46 C33 UNL 1 -0.071 6.784 -1.413 1.00 0.00 C HETATM 47 C34 UNL 1 -0.948 7.838 -1.228 1.00 0.00 C HETATM 48 C35 UNL 1 -1.570 8.462 -2.290 1.00 0.00 C HETATM 49 O14 UNL 1 -2.456 9.540 -2.048 1.00 0.00 O HETATM 50 C36 UNL 1 -1.343 8.063 -3.552 1.00 0.00 C HETATM 51 O15 UNL 1 -1.983 8.676 -4.627 1.00 0.00 O HETATM 52 C37 UNL 1 -0.449 6.993 -3.799 1.00 0.00 C HETATM 53 O16 UNL 1 -0.210 6.592 -5.089 1.00 0.00 O HETATM 54 C38 UNL 1 0.183 6.360 -2.714 1.00 0.00 C HETATM 55 C39 UNL 1 2.293 4.575 2.230 1.00 0.00 C HETATM 56 C40 UNL 1 3.662 4.075 2.328 1.00 0.00 C HETATM 57 C41 UNL 1 4.709 5.000 2.649 1.00 0.00 C HETATM 58 C42 UNL 1 6.004 4.632 2.726 1.00 0.00 C HETATM 59 C43 UNL 1 6.356 3.335 2.499 1.00 0.00 C HETATM 60 O17 UNL 1 7.729 2.927 2.582 1.00 0.00 O HETATM 61 C44 UNL 1 5.425 2.396 2.197 1.00 0.00 C HETATM 62 O18 UNL 1 5.720 1.066 1.953 1.00 0.00 O HETATM 63 C45 UNL 1 4.071 2.807 2.119 1.00 0.00 C HETATM 64 O19 UNL 1 1.535 3.981 3.366 1.00 0.00 O HETATM 65 C46 UNL 1 -1.191 -1.560 3.974 1.00 0.00 C HETATM 66 O20 UNL 1 0.090 -1.147 4.547 1.00 0.00 O HETATM 67 C47 UNL 1 0.334 -1.361 5.895 1.00 0.00 C HETATM 68 O21 UNL 1 -0.537 -1.901 6.608 1.00 0.00 O HETATM 69 C48 UNL 1 1.605 -0.956 6.492 1.00 0.00 C HETATM 70 C49 UNL 1 1.878 -1.123 7.755 1.00 0.00 C HETATM 71 C50 UNL 1 3.074 -0.695 8.338 1.00 0.00 C HETATM 72 O22 UNL 1 3.303 -0.894 9.678 1.00 0.00 O HETATM 73 C51 UNL 1 3.997 -0.075 7.540 1.00 0.00 C HETATM 74 O23 UNL 1 5.225 0.369 8.112 1.00 0.00 O HETATM 75 C52 UNL 1 3.723 0.106 6.207 1.00 0.00 C HETATM 76 O24 UNL 1 4.690 0.752 5.450 1.00 0.00 O HETATM 77 C53 UNL 1 2.531 -0.316 5.611 1.00 0.00 C HETATM 78 C54 UNL 1 -0.755 -2.949 3.460 1.00 0.00 C HETATM 79 C55 UNL 1 -1.891 -3.823 3.198 1.00 0.00 C HETATM 80 C56 UNL 1 -1.655 -5.039 2.523 1.00 0.00 C HETATM 81 C57 UNL 1 -2.696 -5.897 2.244 1.00 0.00 C HETATM 82 C58 UNL 1 -3.985 -5.625 2.586 1.00 0.00 C HETATM 83 O25 UNL 1 -5.006 -6.526 2.285 1.00 0.00 O HETATM 84 C59 UNL 1 -4.254 -4.420 3.255 1.00 0.00 C HETATM 85 O26 UNL 1 -5.548 -4.125 3.589 1.00 0.00 O HETATM 86 C60 UNL 1 -3.199 -3.556 3.544 1.00 0.00 C HETATM 87 O27 UNL 1 0.009 -2.725 2.268 1.00 0.00 O HETATM 88 C61 UNL 1 0.343 -2.852 -4.359 1.00 0.00 C HETATM 89 C62 UNL 1 0.924 -1.589 -4.341 1.00 0.00 C HETATM 90 C63 UNL 1 2.092 -1.330 -5.091 1.00 0.00 C HETATM 91 O28 UNL 1 2.630 -0.113 -5.043 1.00 0.00 O HETATM 92 C64 UNL 1 2.646 -2.314 -5.836 1.00 0.00 C HETATM 93 O29 UNL 1 3.801 -2.133 -6.615 1.00 0.00 O HETATM 94 C65 UNL 1 2.071 -3.592 -5.868 1.00 0.00 C HETATM 95 O30 UNL 1 2.669 -4.551 -6.635 1.00 0.00 O HETATM 96 C66 UNL 1 0.914 -3.787 -5.100 1.00 0.00 C HETATM 97 H1 UNL 1 0.261 -3.305 -0.284 1.00 0.00 H HETATM 98 H2 UNL 1 -3.689 0.543 1.632 1.00 0.00 H HETATM 99 H3 UNL 1 -2.741 -1.090 -2.880 1.00 0.00 H HETATM 100 H4 UNL 1 -4.744 -3.244 0.513 1.00 0.00 H HETATM 101 H5 UNL 1 -6.995 -2.877 -0.362 1.00 0.00 H HETATM 102 H6 UNL 1 -9.157 -2.369 -1.357 1.00 0.00 H HETATM 103 H7 UNL 1 -7.430 -0.191 -3.593 1.00 0.00 H HETATM 104 H8 UNL 1 -4.035 2.223 -3.492 1.00 0.00 H HETATM 105 H9 UNL 1 -1.942 2.991 -4.526 1.00 0.00 H HETATM 106 H10 UNL 1 -0.355 2.687 -6.319 1.00 0.00 H HETATM 107 H11 UNL 1 0.739 1.219 -7.920 1.00 0.00 H HETATM 108 H12 UNL 1 -0.784 -1.780 -7.549 1.00 0.00 H HETATM 109 H13 UNL 1 -3.145 -1.098 -5.013 1.00 0.00 H HETATM 110 H14 UNL 1 -4.086 1.202 -1.464 1.00 0.00 H HETATM 111 H15 UNL 1 -2.134 1.865 -0.836 1.00 0.00 H HETATM 112 H16 UNL 1 -2.706 -0.342 3.117 1.00 0.00 H HETATM 113 H17 UNL 1 -1.682 1.217 6.074 1.00 0.00 H HETATM 114 H18 UNL 1 0.036 2.888 5.192 1.00 0.00 H HETATM 115 H19 UNL 1 0.443 0.744 -0.095 1.00 0.00 H HETATM 116 H20 UNL 1 0.480 2.823 -0.031 1.00 0.00 H HETATM 117 H21 UNL 1 2.114 2.378 0.323 1.00 0.00 H HETATM 118 H22 UNL 1 0.334 4.516 1.652 1.00 0.00 H HETATM 119 H23 UNL 1 -1.178 8.255 -0.247 1.00 0.00 H HETATM 120 H24 UNL 1 -2.881 9.930 -2.905 1.00 0.00 H HETATM 121 H25 UNL 1 -1.893 8.388 -5.583 1.00 0.00 H HETATM 122 H26 UNL 1 -0.592 6.997 -5.918 1.00 0.00 H HETATM 123 H27 UNL 1 0.856 5.533 -2.832 1.00 0.00 H HETATM 124 H28 UNL 1 2.323 5.688 2.475 1.00 0.00 H HETATM 125 H29 UNL 1 4.412 6.043 2.844 1.00 0.00 H HETATM 126 H30 UNL 1 6.821 5.314 2.982 1.00 0.00 H HETATM 127 H31 UNL 1 7.938 1.920 2.406 1.00 0.00 H HETATM 128 H32 UNL 1 6.572 0.602 1.947 1.00 0.00 H HETATM 129 H33 UNL 1 3.404 2.003 1.931 1.00 0.00 H HETATM 130 H34 UNL 1 -1.830 -1.796 4.811 1.00 0.00 H HETATM 131 H35 UNL 1 1.163 -1.620 8.455 1.00 0.00 H HETATM 132 H36 UNL 1 4.188 -0.481 10.038 1.00 0.00 H HETATM 133 H37 UNL 1 5.845 0.839 7.438 1.00 0.00 H HETATM 134 H38 UNL 1 4.531 0.872 4.400 1.00 0.00 H HETATM 135 H39 UNL 1 2.361 -0.156 4.602 1.00 0.00 H HETATM 136 H40 UNL 1 -0.074 -3.457 4.167 1.00 0.00 H HETATM 137 H41 UNL 1 -0.668 -5.330 2.208 1.00 0.00 H HETATM 138 H42 UNL 1 -2.516 -6.849 1.734 1.00 0.00 H HETATM 139 H43 UNL 1 -5.955 -6.390 2.531 1.00 0.00 H HETATM 140 H44 UNL 1 -6.368 -4.664 3.427 1.00 0.00 H HETATM 141 H45 UNL 1 -3.432 -2.639 4.060 1.00 0.00 H HETATM 142 H46 UNL 1 0.510 -0.811 -3.769 1.00 0.00 H HETATM 143 H47 UNL 1 3.535 0.314 -5.085 1.00 0.00 H HETATM 144 H48 UNL 1 4.275 -1.246 -6.657 1.00 0.00 H HETATM 145 H49 UNL 1 3.513 -4.409 -7.160 1.00 0.00 H HETATM 146 H50 UNL 1 0.494 -4.788 -5.167 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 88 CONECT 3 4 CONECT 4 5 5 10 CONECT 5 6 97 CONECT 6 7 7 87 CONECT 7 8 32 CONECT 8 9 10 10 CONECT 9 98 CONECT 10 11 CONECT 11 12 30 99 CONECT 12 13 13 19 CONECT 13 14 15 CONECT 14 100 CONECT 15 16 16 101 CONECT 16 17 18 CONECT 17 102 CONECT 18 19 19 103 CONECT 19 20 CONECT 20 21 CONECT 21 22 30 104 CONECT 22 23 23 29 CONECT 23 24 105 CONECT 24 25 25 106 CONECT 25 26 27 CONECT 26 107 CONECT 27 28 29 29 CONECT 28 108 CONECT 29 109 CONECT 30 31 110 CONECT 31 111 CONECT 32 33 65 112 CONECT 33 34 34 39 CONECT 34 35 36 CONECT 35 113 CONECT 36 37 37 114 CONECT 37 38 64 CONECT 38 39 39 41 CONECT 39 40 CONECT 40 115 CONECT 41 42 116 117 CONECT 42 43 55 118 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 47 54 CONECT 47 48 119 CONECT 48 49 50 50 CONECT 49 120 CONECT 50 51 52 CONECT 51 121 CONECT 52 53 54 54 CONECT 53 122 CONECT 54 123 CONECT 55 56 64 124 CONECT 56 57 57 63 CONECT 57 58 125 CONECT 58 59 59 126 CONECT 59 60 61 CONECT 60 127 CONECT 61 62 63 63 CONECT 62 128 CONECT 63 129 CONECT 65 66 78 130 CONECT 66 67 CONECT 67 68 68 69 CONECT 69 70 70 77 CONECT 70 71 131 CONECT 71 72 73 73 CONECT 72 132 CONECT 73 74 75 CONECT 74 133 CONECT 75 76 77 77 CONECT 76 134 CONECT 77 135 CONECT 78 79 87 136 CONECT 79 80 80 86 CONECT 80 81 137 CONECT 81 82 82 138 CONECT 82 83 84 CONECT 83 139 CONECT 84 85 86 86 CONECT 85 140 CONECT 86 141 CONECT 88 89 89 96 CONECT 89 90 142 CONECT 90 91 92 92 CONECT 91 143 CONECT 92 93 94 CONECT 93 144 CONECT 94 95 96 96 CONECT 95 145 CONECT 96 146 END SMILES for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C4=C(OC(C(C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC(O)=C(O)C=C4)C=C3O)C2=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 INCHI for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)InChI=1S/C66H50O30/c67-27-16-35(74)48-44(17-27)92-61(22-2-5-30(69)33(72)8-22)59(87)52(48)50-46(94-64(88)24-10-37(76)55(83)38(77)11-24)20-45-51(58(50)86)53(63(62(93-45)23-3-6-31(70)34(73)9-23)96-66(90)26-14-41(80)57(85)42(81)15-26)49-36(75)19-43-28(54(49)82)18-47(60(91-43)21-1-4-29(68)32(71)7-21)95-65(89)25-12-39(78)56(84)40(79)13-25/h1-17,19-20,47,52-53,59-63,67-87H,18H2 Structure for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)
3D Structure for HMDB0037663 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H50O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1323.0852 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1322.23869026 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 106548-98-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C4=C(OC(C(C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC(O)=C(O)C=C4)C=C3O)C2=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H50O30/c67-27-16-35(74)48-44(17-27)92-61(22-2-5-30(69)33(72)8-22)59(87)52(48)50-46(94-64(88)24-10-37(76)55(83)38(77)11-24)20-45-51(58(50)86)53(63(62(93-45)23-3-6-31(70)34(73)9-23)96-66(90)26-14-41(80)57(85)42(81)15-26)49-36(75)19-43-28(54(49)82)18-47(60(91-43)21-1-4-29(68)32(71)7-21)95-65(89)25-12-39(78)56(84)40(79)13-25/h1-17,19-20,47,52-53,59-63,67-87H,18H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SDNQRIGBMVBKOM-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB016786 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00009220 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35014450 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752218 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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