Showing metabocard for Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate (HMDB0037664)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:55:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037664 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-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->8)-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->8)-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->8)-epicatechin 3-O-gallate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)
Mrv0541 05061309552D
96107 0 0 0 0 999 V2000
7.6042 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -4.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)HMDB0037664
RDKit 3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicate...
146157 0 0 0 0 0 0 0 0999 V2000
5.4313 0.6210 -3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 1.0797 -3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 0.1829 -2.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6658 3.9593 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 0.3181 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -3.6780 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 -3.7046 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -3.6819 -6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 -2.3829 -7.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -1.3433 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 -1.8448 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 -3.5712 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -4.2762 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -6.0715 5.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -8.6478 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -8.8336 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -6.9883 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.1831 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6258 -2.8033 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -3.0596 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -2.5201 3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -1.6969 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -1.7692 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 2.3265 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 5.8586 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 7.2821 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 6.5594 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 2.9251 -3.7804 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 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 2 0
30 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 2 0
19 52 1 0
52 53 1 0
15 54 1 0
54 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
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
12 77 2 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 2 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
79 4 1 0
87 80 1 0
96 88 1 0
77 6 1 0
64 13 1 0
76 68 1 0
52 14 2 0
63 56 1 0
39 20 1 0
51 43 1 0
28 21 1 0
38 31 1 0
4 97 1 0
5 98 1 0
5 99 1 0
8100 1 0
9101 1 0
11102 1 0
13103 1 0
16104 1 0
18105 1 0
20106 1 0
23107 1 0
24108 1 0
26109 1 0
27110 1 0
30111 1 0
32112 1 0
33113 1 0
35114 1 0
37115 1 0
38116 1 0
39117 1 0
44118 1 0
46119 1 0
48120 1 0
50121 1 0
51122 1 0
53123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
64130 1 0
69131 1 0
71132 1 0
73133 1 0
75134 1 0
76135 1 0
79136 1 0
81137 1 0
82138 1 0
84139 1 0
86140 1 0
87141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
3D SDF for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)
Mrv0541 05061309552D
96107 0 0 0 0 999 V2000
7.6042 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -3.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -4.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0112 2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 -3.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 -4.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 2.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -3.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -3.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7463 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7476 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 -4.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 -4.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 -4.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7295 2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8788 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8897 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7463 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 -1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7476 -3.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -4.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2144 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8897 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -1.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -0.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7476 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -5.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 5.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 -2.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7476 -0.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -5.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 4.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2479 0.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4621 -2.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0331 -5.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8869 -4.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -5.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0650 3.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6635 1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4621 -4.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0413 -5.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0349 2.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8897 -3.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -1.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 -0.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 1.2523 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 19 2 0 0 0 0
32 28 1 0 0 0 0
33 7 1 0 0 0 0
33 29 2 0 0 0 0
34 8 1 0 0 0 0
34 30 2 0 0 0 0
35 9 1 0 0 0 0
35 31 2 0 0 0 0
36 16 1 0 0 0 0
37 19 1 0 0 0 0
38 20 2 0 0 0 0
39 10 1 0 0 0 0
40 11 2 0 0 0 0
41 12 1 0 0 0 0
42 13 2 0 0 0 0
43 14 1 0 0 0 0
44 15 2 0 0 0 0
45 17 2 0 0 0 0
46 20 1 0 0 0 0
47 18 1 0 0 0 0
48 36 2 0 0 0 0
48 45 1 0 0 0 0
49 38 1 0 0 0 0
50 37 2 0 0 0 0
51 46 2 0 0 0 0
52 48 1 0 0 0 0
52 49 1 0 0 0 0
53 50 1 0 0 0 0
53 51 1 0 0 0 0
54 39 2 0 0 0 0
54 40 1 0 0 0 0
55 41 2 0 0 0 0
55 42 1 0 0 0 0
56 43 2 0 0 0 0
56 44 1 0 0 0 0
57 49 2 0 0 0 0
57 51 1 0 0 0 0
58 21 1 0 0 0 0
58 47 1 0 0 0 0
59 22 1 0 0 0 0
60 23 1 0 0 0 0
61 28 2 0 0 0 0
61 50 1 0 0 0 0
62 52 1 0 0 0 0
62 59 1 0 0 0 0
63 53 1 0 0 0 0
63 60 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 43 1 0 0 0 0
83 44 1 0 0 0 0
84 54 1 0 0 0 0
85 55 1 0 0 0 0
86 56 1 0 0 0 0
87 57 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 45 1 0 0 0 0
91 59 1 0 0 0 0
92 46 1 0 0 0 0
92 60 1 0 0 0 0
93 47 1 0 0 0 0
93 64 1 0 0 0 0
94 58 1 0 0 0 0
94 61 1 0 0 0 0
95 62 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>
HMDB0037664
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2
> <INCHI_KEY>
MHDUITHKUVVZLK-UHFFFAOYSA-N
> <FORMULA>
C66H50O30
> <MOLECULAR_WEIGHT>
1323.0852
> <EXACT_MASS>
1322.23869026
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
126.16174830790409
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.62
> <JCHEM_LOGP>
9.190194663
> <ALOGPS_LOGS>
-3.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.112388202998604
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635320862675035
> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352797571
> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002
> <JCHEM_REFRACTIVITY>
326.31039999999945
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)HMDB0037664
RDKit 3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicate...
146157 0 0 0 0 0 0 0 0999 V2000
5.4313 0.6210 -3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 1.0797 -3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 0.1829 -2.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -1.1740 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -1.4629 -4.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 -0.9989 -3.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6388 -0.1980 -4.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.2740 -5.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 0.1855 -4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 -0.2286 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 0.2016 -2.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 -1.0382 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -1.6344 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -0.8883 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -0.9715 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 -0.3588 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.3638 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 0.9620 2.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.4959 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 1.2688 3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 1.2165 4.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 0.1322 5.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -0.9701 4.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 0.1786 6.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 1.3072 6.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 1.3420 7.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 2.4001 5.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 2.3555 4.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 3.4789 3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 3.7409 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 4.1600 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 5.0173 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 5.4987 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 5.1074 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 5.5894 -2.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 4.2679 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 3.8866 -1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 3.7786 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 2.6236 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 2.8751 2.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 3.2271 3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 3.3174 4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9745 3.5063 2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 3.4316 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 3.7101 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 3.6261 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 4.0746 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 4.3665 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 4.1560 3.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 4.5262 4.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 3.8736 3.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -0.1486 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 -0.0296 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 -1.6785 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -2.8017 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 -2.7810 -2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -3.2767 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 -3.2686 -5.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -2.7432 -5.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -2.7390 -6.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 -2.2345 -4.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 -1.7016 -4.8313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 -2.2594 -3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -2.8960 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -3.6244 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 -4.8075 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -5.2250 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9598 -5.5090 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -5.1580 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -5.9272 3.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -5.5544 4.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 -7.0527 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -7.8265 4.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -7.4181 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -8.5626 2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -6.6507 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 -1.4174 -2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 -2.2389 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -2.1509 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -2.2596 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -2.6326 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 -2.7731 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 -2.5489 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 -2.6940 2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -2.1796 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -1.9614 2.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -2.0395 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 2.5064 -2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 3.0268 -2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8288 4.3821 -2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 4.8729 -1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 5.2172 -2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 6.5870 -2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 4.7115 -3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 5.5610 -3.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 3.3469 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -1.3897 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -2.5253 -4.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -0.8824 -5.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 0.0513 -6.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 0.8337 -4.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 0.7903 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 -2.0509 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -0.4225 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 0.8443 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 0.6292 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -1.7833 5.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 -0.6664 6.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 2.1775 7.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 3.3070 5.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 4.7036 3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 5.3218 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 6.1638 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 6.2093 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 3.2868 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 3.1237 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 2.8001 4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 3.1480 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 3.8159 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3646 4.3499 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1148 4.7418 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 3.9593 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 0.3181 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -3.6780 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 -3.7046 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -3.6819 -6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 -2.3829 -7.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -1.3433 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 -1.8448 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 -3.5712 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -4.2762 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -6.0715 5.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -8.6478 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -8.8336 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -6.9883 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.1831 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6258 -2.8033 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -3.0596 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -2.5201 3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -1.6969 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -1.7692 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 2.3265 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 5.8586 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 7.2821 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 6.5594 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0961 2.9251 -3.7804 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 1 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 2 0
30 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 2 0
19 52 1 0
52 53 1 0
15 54 1 0
54 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
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
12 77 2 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 2 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
79 4 1 0
87 80 1 0
96 88 1 0
77 6 1 0
64 13 1 0
76 68 1 0
52 14 2 0
63 56 1 0
39 20 1 0
51 43 1 0
28 21 1 0
38 31 1 0
4 97 1 0
5 98 1 0
5 99 1 0
8100 1 0
9101 1 0
11102 1 0
13103 1 0
16104 1 0
18105 1 0
20106 1 0
23107 1 0
24108 1 0
26109 1 0
27110 1 0
30111 1 0
32112 1 0
33113 1 0
35114 1 0
37115 1 0
38116 1 0
39117 1 0
44118 1 0
46119 1 0
48120 1 0
50121 1 0
51122 1 0
53123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
64130 1 0
69131 1 0
71132 1 0
73133 1 0
75134 1 0
76135 1 0
79136 1 0
81137 1 0
82138 1 0
84139 1 0
86140 1 0
87141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
PDB for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-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 14.195 1.064 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.662 -6.497 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.720 5.913 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.528 1.834 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.138 -7.962 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.961 7.434 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.528 -1.246 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.125 -7.322 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.354 5.495 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 16.862 -5.096 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.528 -7.406 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.698 -6.225 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.369 -7.525 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.897 5.312 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.176 2.660 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.254 0.001 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.809 -2.608 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.527 -3.556 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.526 -2.786 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.986 1.694 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.195 -0.476 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.156 -6.177 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.917 4.944 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.528 -5.866 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.158 -6.203 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.270 3.905 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.284 -1.143 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.193 -2.786 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.862 1.064 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.108 -9.106 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.399 7.986 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.860 -3.556 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.862 -0.476 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.601 -8.786 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.595 7.017 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.252 -0.319 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.526 -1.246 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.360 0.287 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.196 -5.866 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.862 -8.176 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.449 -7.570 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.120 -8.870 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.428 5.473 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 14.707 2.821 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.698 -2.928 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.518 1.855 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.861 -2.786 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.728 -1.783 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.265 -0.959 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.860 -0.476 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.423 0.609 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.235 -2.103 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 7.955 0.770 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.196 -7.406 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 8.660 -8.892 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.334 4.227 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.797 -0.798 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.861 -1.246 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.680 -4.712 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.676 3.423 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.193 -1.246 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.710 -3.568 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 8.581 2.177 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.195 -5.096 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.463 -4.968 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.739 3.745 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.791 -0.823 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 18.196 1.834 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 4.584 -10.571 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 8.639 9.507 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 8.841 -5.011 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 18.196 -1.246 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.571 -9.931 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 11.033 7.568 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 0.963 1.376 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.379 -2.452 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 2.329 1.431 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 19.529 -5.096 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 16.862 -9.716 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 10.989 -7.592 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 6.331 -10.192 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 15.055 6.880 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 16.172 2.345 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 19.529 -8.176 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 9.410 -10.237 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 16.865 4.388 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 5.156 -2.153 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 12.861 -5.866 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 7.296 -3.673 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 9.834 4.991 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 1.174 -4.392 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 6.144 3.262 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 14.195 -3.556 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 11.527 -0.476 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 4.777 -4.823 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 10.112 2.338 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 33 CONECT 8 22 34 CONECT 9 23 35 CONECT 10 24 39 CONECT 11 24 40 CONECT 12 25 41 CONECT 13 25 42 CONECT 14 26 43 CONECT 15 26 44 CONECT 16 27 36 CONECT 17 27 45 CONECT 18 28 47 CONECT 19 32 37 CONECT 20 38 46 CONECT 21 1 7 58 CONECT 22 2 8 59 CONECT 23 3 9 60 CONECT 24 10 11 64 CONECT 25 12 13 65 CONECT 26 14 15 66 CONECT 27 16 17 67 CONECT 28 18 32 61 CONECT 29 4 33 68 CONECT 30 5 34 69 CONECT 31 6 35 70 CONECT 32 19 28 71 CONECT 33 7 29 72 CONECT 34 8 30 73 CONECT 35 9 31 74 CONECT 36 16 48 75 CONECT 37 19 50 76 CONECT 38 20 49 77 CONECT 39 10 54 78 CONECT 40 11 54 79 CONECT 41 12 55 80 CONECT 42 13 55 81 CONECT 43 14 56 82 CONECT 44 15 56 83 CONECT 45 17 48 91 CONECT 46 20 51 92 CONECT 47 18 58 93 CONECT 48 36 45 52 CONECT 49 38 52 57 CONECT 50 37 53 61 CONECT 51 46 53 57 CONECT 52 48 49 62 CONECT 53 50 51 63 CONECT 54 39 40 84 CONECT 55 41 42 85 CONECT 56 43 44 86 CONECT 57 49 51 87 CONECT 58 21 47 94 CONECT 59 22 62 91 CONECT 60 23 63 92 CONECT 61 28 50 94 CONECT 62 52 59 95 CONECT 63 53 60 96 CONECT 64 24 88 93 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 43 CONECT 83 44 CONECT 84 54 CONECT 85 55 CONECT 86 56 CONECT 87 57 CONECT 88 64 CONECT 89 65 CONECT 90 66 CONECT 91 45 59 CONECT 92 46 60 CONECT 93 47 64 CONECT 94 58 61 CONECT 95 62 65 CONECT 96 63 66 MASTER 0 0 0 0 0 0 0 0 96 0 214 0 END 3D PDB for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)COMPND HMDB0037664 HETATM 1 O1 UNL 1 5.431 0.621 -3.553 1.00 0.00 O HETATM 2 C1 UNL 1 4.330 1.080 -3.095 1.00 0.00 C HETATM 3 O2 UNL 1 3.303 0.183 -2.731 1.00 0.00 O HETATM 4 C2 UNL 1 3.596 -1.174 -2.933 1.00 0.00 C HETATM 5 C3 UNL 1 2.755 -1.463 -4.234 1.00 0.00 C HETATM 6 C4 UNL 1 1.386 -0.999 -3.855 1.00 0.00 C HETATM 7 C5 UNL 1 0.639 -0.198 -4.663 1.00 0.00 C HETATM 8 O3 UNL 1 1.067 0.274 -5.879 1.00 0.00 O HETATM 9 C6 UNL 1 -0.656 0.186 -4.253 1.00 0.00 C HETATM 10 C7 UNL 1 -1.187 -0.229 -3.059 1.00 0.00 C HETATM 11 O4 UNL 1 -2.492 0.202 -2.714 1.00 0.00 O HETATM 12 C8 UNL 1 -0.450 -1.038 -2.233 1.00 0.00 C HETATM 13 C9 UNL 1 -1.015 -1.634 -1.054 1.00 0.00 C HETATM 14 C10 UNL 1 -1.714 -0.888 -0.014 1.00 0.00 C HETATM 15 C11 UNL 1 -3.125 -0.972 0.015 1.00 0.00 C HETATM 16 C12 UNL 1 -3.859 -0.359 0.981 1.00 0.00 C HETATM 17 C13 UNL 1 -3.256 0.364 1.971 1.00 0.00 C HETATM 18 O5 UNL 1 -4.101 0.962 2.939 1.00 0.00 O HETATM 19 C14 UNL 1 -1.890 0.496 2.023 1.00 0.00 C HETATM 20 C15 UNL 1 -1.256 1.269 3.071 1.00 0.00 C HETATM 21 C16 UNL 1 -2.092 1.217 4.346 1.00 0.00 C HETATM 22 C17 UNL 1 -2.105 0.132 5.149 1.00 0.00 C HETATM 23 O6 UNL 1 -1.348 -0.970 4.775 1.00 0.00 O HETATM 24 C18 UNL 1 -2.867 0.179 6.297 1.00 0.00 C HETATM 25 C19 UNL 1 -3.597 1.307 6.614 1.00 0.00 C HETATM 26 O7 UNL 1 -4.368 1.342 7.782 1.00 0.00 O HETATM 27 C20 UNL 1 -3.573 2.400 5.789 1.00 0.00 C HETATM 28 C21 UNL 1 -2.801 2.356 4.624 1.00 0.00 C HETATM 29 O8 UNL 1 -2.786 3.479 3.785 1.00 0.00 O HETATM 30 C22 UNL 1 -1.739 3.741 2.881 1.00 0.00 C HETATM 31 C23 UNL 1 -2.091 4.160 1.541 1.00 0.00 C HETATM 32 C24 UNL 1 -1.200 5.017 0.891 1.00 0.00 C HETATM 33 C25 UNL 1 -1.415 5.499 -0.366 1.00 0.00 C HETATM 34 C26 UNL 1 -2.579 5.107 -1.006 1.00 0.00 C HETATM 35 O9 UNL 1 -2.805 5.589 -2.280 1.00 0.00 O HETATM 36 C27 UNL 1 -3.465 4.268 -0.380 1.00 0.00 C HETATM 37 O10 UNL 1 -4.612 3.887 -1.017 1.00 0.00 O HETATM 38 C28 UNL 1 -3.241 3.779 0.898 1.00 0.00 C HETATM 39 C29 UNL 1 -0.747 2.624 3.024 1.00 0.00 C HETATM 40 O11 UNL 1 0.538 2.875 2.504 1.00 0.00 O HETATM 41 C30 UNL 1 1.631 3.227 3.264 1.00 0.00 C HETATM 42 O12 UNL 1 1.402 3.317 4.526 1.00 0.00 O HETATM 43 C31 UNL 1 2.975 3.506 2.868 1.00 0.00 C HETATM 44 C32 UNL 1 3.392 3.432 1.572 1.00 0.00 C HETATM 45 C33 UNL 1 4.711 3.710 1.188 1.00 0.00 C HETATM 46 O13 UNL 1 5.108 3.626 -0.128 1.00 0.00 O HETATM 47 C34 UNL 1 5.626 4.075 2.150 1.00 0.00 C HETATM 48 O14 UNL 1 6.939 4.367 1.876 1.00 0.00 O HETATM 49 C35 UNL 1 5.216 4.156 3.469 1.00 0.00 C HETATM 50 O15 UNL 1 6.159 4.526 4.421 1.00 0.00 O HETATM 51 C36 UNL 1 3.908 3.874 3.807 1.00 0.00 C HETATM 52 C37 UNL 1 -1.159 -0.149 1.003 1.00 0.00 C HETATM 53 O16 UNL 1 0.158 -0.030 1.016 1.00 0.00 O HETATM 54 O17 UNL 1 -3.824 -1.679 -0.930 1.00 0.00 O HETATM 55 C38 UNL 1 -3.253 -2.802 -1.557 1.00 0.00 C HETATM 56 C39 UNL 1 -3.769 -2.781 -2.920 1.00 0.00 C HETATM 57 C40 UNL 1 -3.026 -3.277 -3.956 1.00 0.00 C HETATM 58 C41 UNL 1 -3.478 -3.269 -5.277 1.00 0.00 C HETATM 59 C42 UNL 1 -4.712 -2.743 -5.544 1.00 0.00 C HETATM 60 O18 UNL 1 -5.157 -2.739 -6.859 1.00 0.00 O HETATM 61 C43 UNL 1 -5.488 -2.234 -4.529 1.00 0.00 C HETATM 62 O19 UNL 1 -6.747 -1.702 -4.831 1.00 0.00 O HETATM 63 C44 UNL 1 -5.007 -2.259 -3.230 1.00 0.00 C HETATM 64 C45 UNL 1 -1.831 -2.896 -1.289 1.00 0.00 C HETATM 65 O20 UNL 1 -1.724 -3.624 -0.066 1.00 0.00 O HETATM 66 C46 UNL 1 -1.032 -4.807 0.060 1.00 0.00 C HETATM 67 O21 UNL 1 -0.474 -5.225 -0.992 1.00 0.00 O HETATM 68 C47 UNL 1 -0.960 -5.509 1.316 1.00 0.00 C HETATM 69 C48 UNL 1 -1.574 -5.158 2.491 1.00 0.00 C HETATM 70 C49 UNL 1 -1.411 -5.927 3.645 1.00 0.00 C HETATM 71 O22 UNL 1 -2.042 -5.554 4.822 1.00 0.00 O HETATM 72 C50 UNL 1 -0.638 -7.053 3.648 1.00 0.00 C HETATM 73 O23 UNL 1 -0.474 -7.827 4.809 1.00 0.00 O HETATM 74 C51 UNL 1 -0.012 -7.418 2.464 1.00 0.00 C HETATM 75 O24 UNL 1 0.774 -8.563 2.469 1.00 0.00 O HETATM 76 C52 UNL 1 -0.183 -6.651 1.343 1.00 0.00 C HETATM 77 C53 UNL 1 0.849 -1.417 -2.646 1.00 0.00 C HETATM 78 O25 UNL 1 1.663 -2.239 -1.848 1.00 0.00 O HETATM 79 C54 UNL 1 3.094 -2.151 -1.959 1.00 0.00 C HETATM 80 C55 UNL 1 3.777 -2.260 -0.679 1.00 0.00 C HETATM 81 C56 UNL 1 5.133 -2.633 -0.700 1.00 0.00 C HETATM 82 C57 UNL 1 5.823 -2.773 0.483 1.00 0.00 C HETATM 83 C58 UNL 1 5.178 -2.549 1.663 1.00 0.00 C HETATM 84 O26 UNL 1 5.886 -2.694 2.862 1.00 0.00 O HETATM 85 C59 UNL 1 3.831 -2.180 1.681 1.00 0.00 C HETATM 86 O27 UNL 1 3.207 -1.961 2.879 1.00 0.00 O HETATM 87 C60 UNL 1 3.147 -2.039 0.508 1.00 0.00 C HETATM 88 C61 UNL 1 4.186 2.506 -2.978 1.00 0.00 C HETATM 89 C62 UNL 1 3.022 3.027 -2.472 1.00 0.00 C HETATM 90 C63 UNL 1 2.829 4.382 -2.362 1.00 0.00 C HETATM 91 O28 UNL 1 1.635 4.873 -1.845 1.00 0.00 O HETATM 92 C64 UNL 1 3.857 5.217 -2.784 1.00 0.00 C HETATM 93 O29 UNL 1 3.657 6.587 -2.668 1.00 0.00 O HETATM 94 C65 UNL 1 5.035 4.712 -3.295 1.00 0.00 C HETATM 95 O30 UNL 1 6.081 5.561 -3.722 1.00 0.00 O HETATM 96 C66 UNL 1 5.180 3.347 -3.385 1.00 0.00 C HETATM 97 H1 UNL 1 4.606 -1.390 -3.261 1.00 0.00 H HETATM 98 H2 UNL 1 2.847 -2.525 -4.389 1.00 0.00 H HETATM 99 H3 UNL 1 3.153 -0.882 -5.044 1.00 0.00 H HETATM 100 H4 UNL 1 1.961 0.051 -6.243 1.00 0.00 H HETATM 101 H5 UNL 1 -1.263 0.834 -4.897 1.00 0.00 H HETATM 102 H6 UNL 1 -3.025 0.790 -3.338 1.00 0.00 H HETATM 103 H7 UNL 1 -0.099 -2.051 -0.482 1.00 0.00 H HETATM 104 H8 UNL 1 -4.965 -0.422 1.006 1.00 0.00 H HETATM 105 H9 UNL 1 -5.085 0.844 2.869 1.00 0.00 H HETATM 106 H10 UNL 1 -0.306 0.629 3.365 1.00 0.00 H HETATM 107 H11 UNL 1 -1.363 -1.783 5.395 1.00 0.00 H HETATM 108 H12 UNL 1 -2.901 -0.666 6.956 1.00 0.00 H HETATM 109 H13 UNL 1 -4.901 2.177 7.996 1.00 0.00 H HETATM 110 H14 UNL 1 -4.131 3.307 5.997 1.00 0.00 H HETATM 111 H15 UNL 1 -1.277 4.704 3.347 1.00 0.00 H HETATM 112 H16 UNL 1 -0.277 5.322 1.413 1.00 0.00 H HETATM 113 H17 UNL 1 -0.712 6.164 -0.852 1.00 0.00 H HETATM 114 H18 UNL 1 -2.158 6.209 -2.755 1.00 0.00 H HETATM 115 H19 UNL 1 -5.312 3.287 -0.638 1.00 0.00 H HETATM 116 H20 UNL 1 -3.954 3.124 1.371 1.00 0.00 H HETATM 117 H21 UNL 1 -0.510 2.800 4.187 1.00 0.00 H HETATM 118 H22 UNL 1 2.714 3.148 0.753 1.00 0.00 H HETATM 119 H23 UNL 1 6.049 3.816 -0.400 1.00 0.00 H HETATM 120 H24 UNL 1 7.365 4.350 0.972 1.00 0.00 H HETATM 121 H25 UNL 1 7.115 4.742 4.196 1.00 0.00 H HETATM 122 H26 UNL 1 3.666 3.959 4.866 1.00 0.00 H HETATM 123 H27 UNL 1 0.859 0.318 1.598 1.00 0.00 H HETATM 124 H28 UNL 1 -3.762 -3.678 -1.026 1.00 0.00 H HETATM 125 H29 UNL 1 -2.052 -3.705 -3.806 1.00 0.00 H HETATM 126 H30 UNL 1 -2.855 -3.682 -6.073 1.00 0.00 H HETATM 127 H31 UNL 1 -6.046 -2.383 -7.149 1.00 0.00 H HETATM 128 H32 UNL 1 -7.287 -1.343 -4.061 1.00 0.00 H HETATM 129 H33 UNL 1 -5.668 -1.845 -2.477 1.00 0.00 H HETATM 130 H34 UNL 1 -1.257 -3.571 -2.000 1.00 0.00 H HETATM 131 H35 UNL 1 -2.186 -4.276 2.511 1.00 0.00 H HETATM 132 H36 UNL 1 -1.960 -6.071 5.673 1.00 0.00 H HETATM 133 H37 UNL 1 0.107 -8.648 4.743 1.00 0.00 H HETATM 134 H38 UNL 1 1.233 -8.834 1.592 1.00 0.00 H HETATM 135 H39 UNL 1 0.329 -6.988 0.437 1.00 0.00 H HETATM 136 H40 UNL 1 3.316 -3.183 -2.465 1.00 0.00 H HETATM 137 H41 UNL 1 5.626 -2.803 -1.657 1.00 0.00 H HETATM 138 H42 UNL 1 6.883 -3.060 0.454 1.00 0.00 H HETATM 139 H43 UNL 1 5.385 -2.520 3.710 1.00 0.00 H HETATM 140 H44 UNL 1 2.238 -1.697 2.977 1.00 0.00 H HETATM 141 H45 UNL 1 2.115 -1.769 0.518 1.00 0.00 H HETATM 142 H46 UNL 1 2.244 2.326 -2.152 1.00 0.00 H HETATM 143 H47 UNL 1 1.485 5.859 -1.762 1.00 0.00 H HETATM 144 H48 UNL 1 4.315 7.282 -2.932 1.00 0.00 H HETATM 145 H49 UNL 1 6.011 6.559 -3.674 1.00 0.00 H HETATM 146 H50 UNL 1 6.096 2.925 -3.780 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 88 CONECT 3 4 CONECT 4 5 79 97 CONECT 5 6 98 99 CONECT 6 7 7 77 CONECT 7 8 9 CONECT 8 100 CONECT 9 10 10 101 CONECT 10 11 12 CONECT 11 102 CONECT 12 13 77 77 CONECT 13 14 64 103 CONECT 14 15 52 52 CONECT 15 16 16 54 CONECT 16 17 104 CONECT 17 18 19 19 CONECT 18 105 CONECT 19 20 52 CONECT 20 21 39 106 CONECT 21 22 22 28 CONECT 22 23 24 CONECT 23 107 CONECT 24 25 25 108 CONECT 25 26 27 CONECT 26 109 CONECT 27 28 28 110 CONECT 28 29 CONECT 29 30 CONECT 30 31 39 111 CONECT 31 32 32 38 CONECT 32 33 112 CONECT 33 34 34 113 CONECT 34 35 36 CONECT 35 114 CONECT 36 37 38 38 CONECT 37 115 CONECT 38 116 CONECT 39 40 117 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 44 51 CONECT 44 45 118 CONECT 45 46 47 47 CONECT 46 119 CONECT 47 48 49 CONECT 48 120 CONECT 49 50 51 51 CONECT 50 121 CONECT 51 122 CONECT 52 53 CONECT 53 123 CONECT 54 55 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 64 65 130 CONECT 65 66 CONECT 66 67 67 68 CONECT 68 69 69 76 CONECT 69 70 131 CONECT 70 71 72 72 CONECT 71 132 CONECT 72 73 74 CONECT 73 133 CONECT 74 75 76 76 CONECT 75 134 CONECT 76 135 CONECT 77 78 CONECT 78 79 CONECT 79 80 136 CONECT 80 81 81 87 CONECT 81 82 137 CONECT 82 83 83 138 CONECT 83 84 85 CONECT 84 139 CONECT 85 86 87 87 CONECT 86 140 CONECT 87 141 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 HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O INCHI for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2 Structure for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)
3D Structure for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-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)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 106533-64-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MHDUITHKUVVZLK-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 | FDB016788 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00009222 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35014451 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73822577 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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Enzymes
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
- Gene Name:
- CES1
- Uniprot ID:
- P23141
- Molecular weight:
- 62520.62
Reactions
| Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate → Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechin | details |