Showing metabocard for Cinnamtannin II (HMDB0037659)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:54:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037659 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cinnamtannin II | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cinnamtannin II 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''. Cinnamtannin II has been detected, but not quantified in, chinese cinnamons (Cinnamomum aromaticum) and herbs and spices. This could make cinnamtannin II a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Cinnamtannin II. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037659 (Cinnamtannin II)
Mrv0541 02241210012D
105119 0 0 0 0 999 V2000
-0.9466 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4823 -3.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2322 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9113 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27 44 1 1 0 0 0
49 84 1 1 0 0 0
69 86 1 1 0 0 0
M END
3D MOL for HMDB0037659 (Cinnamtannin II)HMDB0037659
RDKit 3D
Cinnamtannin II
167181 0 0 0 0 0 0 0 0999 V2000
10.9057 -4.8149 -1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9446 -3.8592 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7895 -4.1121 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8969 -3.0944 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7756 -3.4152 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9404 -1.8447 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1406 -1.5899 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0404 -2.6145 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2517 -0.3652 -2.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8224 0.8260 -1.8682 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0152 1.3910 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 2.6865 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5234 3.2452 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2894 2.3965 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4208 2.7737 0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8812 1.0698 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6169 0.2027 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7702 0.5960 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6935 0.6150 -0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3163 0.6712 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0316 -0.7312 -1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.5278 -0.4211 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2138 -0.5196 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5590 -1.1344 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5965 -1.0858 1.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9234 -1.1787 2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 -0.1190 3.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 -0.0716 4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -1.0365 5.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 -1.0295 6.6641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9929 -2.0670 4.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8055 -3.0808 5.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -2.0698 3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 -2.0651 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0521 -3.3411 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -1.9281 -0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0974 -0.9061 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1086 1.4366 0.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8884 2.2499 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 2.8277 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 3.5883 3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 3.7916 2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 4.5436 3.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 3.1950 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 3.3058 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 2.4413 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 1.4448 0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6507 -0.8799 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5275 0.7478 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 0.8361 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3578 2.9276 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7456 2.9834 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5643 1.9622 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9053 2.0936 1.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0087 0.7856 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6412 0.7039 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9309 -1.5999 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.4229 -5.4364 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0239 -5.5058 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8167 4.2754 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9512 2.0903 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3326 -0.7923 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5055 -0.4684 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9670 1.4256 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6924 1.1259 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7077 -0.8797 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3446 0.1745 -4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -0.2642 -4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 -0.6105 -4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -0.0385 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 0.5887 2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 0.7092 5.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 -1.7192 7.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 -3.7981 4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 -2.8883 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -1.8215 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -3.5695 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 -3.0645 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -4.2684 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 -3.3024 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 -2.2684 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 1.7652 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 2.6894 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 4.0463 4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 4.9051 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 3.8481 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 1.9931 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 1.6945 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 3.2412 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 -0.1994 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -1.8754 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -1.6342 3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 -0.8703 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 1.1347 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 4.2752 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 6.2400 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 7.2086 -4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 5.7871 -5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 2.5779 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 0.2538 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 1.3004 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 2.6998 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1496 4.8559 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1916 3.8809 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2767 2.9631 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 -1.6227 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4324 -3.8813 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5795 -6.1652 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3302 -7.5043 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 -5.5022 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1655 -2.2681 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8546 -2.2096 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4194 -1.5013 -2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5758 -0.6560 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6729 0.2647 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
10 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 2 0
31 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 2 0
52 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 2 0
73 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
86 88 1 0
88 89 2 0
89 90 1 0
89 91 1 0
91 92 2 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 2 0
98 99 1 0
98100 1 0
100101 1 0
100102 2 0
94103 1 0
103104 1 0
103105 1 0
8 2 1 0
18 11 1 0
29 22 1 0
39 32 1 0
50 43 1 0
60 53 1 0
71 64 1 0
81 74 1 0
92 85 1 0
102 95 1 0
21 6 1 0
42 28 1 0
63 49 1 0
84 70 1 0
105 91 1 0
1106 1 0
3107 1 0
5108 1 0
8109 1 0
10110 1 6
12111 1 0
13112 1 0
15113 1 0
17114 1 0
18115 1 0
19116 1 1
20117 1 0
21118 1 1
24119 1 0
25120 1 0
27121 1 0
31122 1 1
33123 1 0
34124 1 0
36125 1 0
38126 1 0
39127 1 0
40128 1 1
41129 1 0
42130 1 6
45131 1 0
46132 1 0
48133 1 0
52134 1 6
54135 1 0
55136 1 0
57137 1 0
59138 1 0
60139 1 0
61140 1 6
62141 1 0
63142 1 1
66143 1 0
67144 1 0
69145 1 0
73146 1 6
75147 1 0
76148 1 0
78149 1 0
80150 1 0
81151 1 0
82152 1 1
83153 1 0
84154 1 6
87155 1 0
88156 1 0
90157 1 0
94158 1 1
96159 1 0
97160 1 0
99161 1 0
101162 1 0
102163 1 0
103164 1 6
104165 1 0
105166 1 0
105167 1 0
M END
3D SDF for HMDB0037659 (Cinnamtannin II)
Mrv0541 02241210012D
105119 0 0 0 0 999 V2000
-0.9466 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -4.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4823 -4.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4823 -3.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2322 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -4.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -1.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -7.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 -7.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 -7.5232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8881 -7.1107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8881 -6.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1736 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -4.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -8.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -7.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 -6.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -5.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -10.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -10.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 -10.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 -10.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2772 -10.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2772 -9.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5627 -8.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 -7.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -8.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -8.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -8.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -8.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1338 -11.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -10.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 -7.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 -9.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8251 -13.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 -13.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -13.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 -13.5111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6830 -13.0986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6830 -12.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9685 -11.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -10.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -11.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -12.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8264 -11.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 -11.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 -14.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -13.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 -10.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5409 -12.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 -11.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -16.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -16.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 -16.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 -16.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0468 -16.0317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0468 -15.2067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3323 -14.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4758 -13.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -13.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4758 -15.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 -14.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 -13.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -14.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -17.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -16.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9047 -13.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9047 -15.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
6 7 1 0 0 0 0
9 11 1 6 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 2 0 0 0 0
3 17 1 0 0 0 0
5 18 1 0 0 0 0
8 19 1 6 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
22 42 2 0 0 0 0
42 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
22 26 1 0 0 0 0
22 30 1 0 0 0 0
26 27 1 0 0 0 0
29 31 1 6 0 0 0
33 31 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
32 36 2 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
28 39 1 6 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
43 48 1 0 0 0 0
43 52 1 0 0 0 0
48 49 1 0 0 0 0
51 53 1 6 0 0 0
55 53 2 0 0 0 0
53 56 1 0 0 0 0
54 55 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
54 58 2 0 0 0 0
45 59 1 0 0 0 0
47 60 1 0 0 0 0
50 61 1 6 0 0 0
58 62 1 0 0 0 0
57 63 1 0 0 0 0
64 84 2 0 0 0 0
84 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
64 68 1 0 0 0 0
64 72 1 0 0 0 0
68 69 1 0 0 0 0
71 73 1 6 0 0 0
75 73 2 0 0 0 0
73 76 1 0 0 0 0
74 75 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
74 78 2 0 0 0 0
65 79 1 0 0 0 0
67 80 1 0 0 0 0
70 81 1 6 0 0 0
78 82 1 0 0 0 0
77 83 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
85 90 1 0 0 0 0
85 94 1 0 0 0 0
90 91 1 0 0 0 0
93 95 1 6 0 0 0
97 95 2 0 0 0 0
95 98 1 0 0 0 0
96 97 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
96100 2 0 0 0 0
87101 1 0 0 0 0
89102 1 0 0 0 0
92103 1 6 0 0 0
100104 1 0 0 0 0
99105 1 0 0 0 0
7 42 1 1 0 0 0
27 44 1 1 0 0 0
49 84 1 1 0 0 0
69 86 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0037659
> <DATABASE_NAME>
hmdb
> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=CC(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
> <INCHI_KEY>
QRFZGLTZLZZHCM-NWYMYRDLSA-N
> <FORMULA>
C75H62O30
> <MOLECULAR_WEIGHT>
1443.2768
> <EXACT_MASS>
1442.332590644
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
144.87779477912449
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
4.40
> <JCHEM_LOGP>
7.077659008666665
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.986253351747136
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59567349255703
> <JCHEM_PKA_STRONGEST_BASIC>
-5.2146223756239864
> <JCHEM_POLAR_SURFACE_AREA>
551.9000000000002
> <JCHEM_REFRACTIVITY>
364.03289999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037659 (Cinnamtannin II)HMDB0037659
RDKit 3D
Cinnamtannin II
167181 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for HMDB0037659 (Cinnamtannin II)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -1.767 -6.098 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.101 -5.328 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.434 -6.098 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.434 -7.638 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.101 -8.408 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.767 -7.638 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.433 -8.408 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.900 -7.638 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.900 -6.098 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.433 -5.328 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.234 -5.328 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.568 -3.018 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.234 -3.788 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.568 -6.098 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.901 -5.328 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.901 -3.788 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.768 -5.328 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -3.101 -9.948 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.234 -8.408 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 6.235 -3.018 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 6.235 -6.098 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 0.857 -11.733 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.810 -11.733 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.810 -13.273 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.477 -14.043 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.857 -13.273 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.191 -14.043 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.524 -13.273 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.524 -11.733 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.191 -10.963 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 4.858 -10.963 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.192 -8.653 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.858 -9.423 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.192 -11.733 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.525 -10.963 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.525 -9.423 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.144 -10.963 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -0.477 -15.583 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 4.858 -14.043 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 8.859 -8.653 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 8.859 -11.733 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.477 -10.963 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.450 -17.276 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.116 -16.506 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.783 -17.276 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.783 -18.816 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.116 -19.586 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.450 -18.816 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.784 -19.586 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.117 -18.816 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.117 -17.276 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4.784 -16.506 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.451 -16.506 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.785 -14.196 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.451 -14.966 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.785 -17.276 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.118 -16.506 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.118 -14.966 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.551 -16.506 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.116 -21.126 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 7.451 -19.586 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 11.452 -14.196 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 11.452 -17.276 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 6.074 -22.911 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.407 -22.911 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.407 -24.451 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.741 -25.221 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.074 -24.451 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.408 -25.221 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.742 -24.451 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.742 -22.911 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 7.408 -22.141 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.075 -22.141 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.409 -19.831 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.075 -20.601 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 11.409 -22.911 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.743 -22.141 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 12.743 -20.601 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 2.073 -22.141 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 4.741 -26.761 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 10.075 -25.221 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 14.076 -19.831 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.076 -22.911 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 4.741 -22.141 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.620 -28.386 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.286 -27.616 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.953 -28.386 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.953 -29.926 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 7.286 -30.696 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.620 -29.926 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 9.954 -30.696 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 11.287 -29.926 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 11.287 -28.386 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 9.954 -27.616 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 12.621 -27.616 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 13.955 -25.306 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 12.621 -26.076 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 13.955 -28.386 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 15.288 -27.616 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 15.288 -26.076 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 4.619 -27.616 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 7.286 -32.236 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 12.621 -30.696 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 16.622 -25.306 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 16.622 -28.386 0.000 0.00 0.00 O+0 CONECT 1 2 6 10 CONECT 2 1 3 CONECT 3 2 4 17 CONECT 4 3 5 CONECT 5 4 6 18 CONECT 6 5 1 7 CONECT 7 8 6 42 CONECT 8 7 9 19 CONECT 9 8 10 11 CONECT 10 9 1 CONECT 11 9 13 14 CONECT 12 13 16 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 21 CONECT 16 15 12 20 CONECT 17 3 CONECT 18 5 CONECT 19 8 CONECT 20 16 CONECT 21 15 CONECT 22 42 26 30 CONECT 23 42 24 37 CONECT 24 23 25 CONECT 25 24 26 38 CONECT 26 25 22 27 CONECT 27 28 26 44 CONECT 28 27 29 39 CONECT 29 28 30 31 CONECT 30 29 22 CONECT 31 29 33 34 CONECT 32 33 36 CONECT 33 31 32 CONECT 34 31 35 CONECT 35 34 36 41 CONECT 36 35 32 40 CONECT 37 23 CONECT 38 25 CONECT 39 28 CONECT 40 36 CONECT 41 35 CONECT 42 22 23 7 CONECT 43 44 48 52 CONECT 44 43 45 27 CONECT 45 44 46 59 CONECT 46 45 47 CONECT 47 46 48 60 CONECT 48 47 43 49 CONECT 49 50 48 84 CONECT 50 49 51 61 CONECT 51 50 52 53 CONECT 52 51 43 CONECT 53 51 55 56 CONECT 54 55 58 CONECT 55 53 54 CONECT 56 53 57 CONECT 57 56 58 63 CONECT 58 57 54 62 CONECT 59 45 CONECT 60 47 CONECT 61 50 CONECT 62 58 CONECT 63 57 CONECT 64 84 68 72 CONECT 65 84 66 79 CONECT 66 65 67 CONECT 67 66 68 80 CONECT 68 67 64 69 CONECT 69 70 68 86 CONECT 70 69 71 81 CONECT 71 70 72 73 CONECT 72 71 64 CONECT 73 71 75 76 CONECT 74 75 78 CONECT 75 73 74 CONECT 76 73 77 CONECT 77 76 78 83 CONECT 78 77 74 82 CONECT 79 65 CONECT 80 67 CONECT 81 70 CONECT 82 78 CONECT 83 77 CONECT 84 64 65 49 CONECT 85 86 90 94 CONECT 86 85 87 69 CONECT 87 86 88 101 CONECT 88 87 89 CONECT 89 88 90 102 CONECT 90 89 85 91 CONECT 91 92 90 CONECT 92 91 93 103 CONECT 93 92 94 95 CONECT 94 93 85 CONECT 95 93 97 98 CONECT 96 97 100 CONECT 97 95 96 CONECT 98 95 99 CONECT 99 98 100 105 CONECT 100 99 96 104 CONECT 101 87 CONECT 102 89 CONECT 103 92 CONECT 104 100 CONECT 105 99 MASTER 0 0 0 0 0 0 0 0 105 0 238 0 END 3D PDB for HMDB0037659 (Cinnamtannin II)COMPND HMDB0037659 HETATM 1 O1 UNL 1 10.906 -4.815 -1.749 1.00 0.00 O HETATM 2 C1 UNL 1 9.945 -3.859 -1.572 1.00 0.00 C HETATM 3 C2 UNL 1 8.789 -4.112 -0.813 1.00 0.00 C HETATM 4 C3 UNL 1 7.897 -3.094 -0.682 1.00 0.00 C HETATM 5 O2 UNL 1 6.776 -3.415 0.096 1.00 0.00 O HETATM 6 C4 UNL 1 7.940 -1.845 -1.177 1.00 0.00 C HETATM 7 C5 UNL 1 9.141 -1.590 -1.967 1.00 0.00 C HETATM 8 C6 UNL 1 10.040 -2.614 -2.098 1.00 0.00 C HETATM 9 O3 UNL 1 9.252 -0.365 -2.491 1.00 0.00 O HETATM 10 C7 UNL 1 8.822 0.826 -1.868 1.00 0.00 C HETATM 11 C8 UNL 1 10.015 1.391 -1.167 1.00 0.00 C HETATM 12 C9 UNL 1 10.401 2.686 -1.285 1.00 0.00 C HETATM 13 C10 UNL 1 11.523 3.245 -0.647 1.00 0.00 C HETATM 14 C11 UNL 1 12.289 2.396 0.162 1.00 0.00 C HETATM 15 O4 UNL 1 13.421 2.774 0.849 1.00 0.00 O HETATM 16 C12 UNL 1 11.881 1.070 0.275 1.00 0.00 C HETATM 17 O5 UNL 1 12.617 0.203 1.065 1.00 0.00 O HETATM 18 C13 UNL 1 10.770 0.596 -0.377 1.00 0.00 C HETATM 19 C14 UNL 1 7.694 0.615 -0.916 1.00 0.00 C HETATM 20 O6 UNL 1 8.316 0.671 0.380 1.00 0.00 O HETATM 21 C15 UNL 1 7.032 -0.731 -1.005 1.00 0.00 C HETATM 22 C16 UNL 1 5.709 -0.751 -1.677 1.00 0.00 C HETATM 23 C17 UNL 1 5.528 -0.421 -3.053 1.00 0.00 C HETATM 24 O7 UNL 1 6.512 -0.071 -3.818 1.00 0.00 O HETATM 25 C18 UNL 1 4.214 -0.520 -3.548 1.00 0.00 C HETATM 26 C19 UNL 1 3.160 -0.903 -2.817 1.00 0.00 C HETATM 27 O8 UNL 1 1.871 -0.975 -3.337 1.00 0.00 O HETATM 28 C20 UNL 1 3.295 -1.244 -1.468 1.00 0.00 C HETATM 29 C21 UNL 1 4.559 -1.134 -0.971 1.00 0.00 C HETATM 30 O9 UNL 1 4.782 -1.394 0.402 1.00 0.00 O HETATM 31 C22 UNL 1 3.597 -1.086 1.178 1.00 0.00 C HETATM 32 C23 UNL 1 3.923 -1.179 2.606 1.00 0.00 C HETATM 33 C24 UNL 1 3.374 -0.119 3.423 1.00 0.00 C HETATM 34 C25 UNL 1 3.650 -0.072 4.743 1.00 0.00 C HETATM 35 C26 UNL 1 4.461 -1.036 5.332 1.00 0.00 C HETATM 36 O10 UNL 1 4.777 -1.030 6.664 1.00 0.00 O HETATM 37 C27 UNL 1 4.993 -2.067 4.573 1.00 0.00 C HETATM 38 O11 UNL 1 5.805 -3.081 5.081 1.00 0.00 O HETATM 39 C28 UNL 1 4.686 -2.070 3.243 1.00 0.00 C HETATM 40 C29 UNL 1 2.535 -2.065 0.790 1.00 0.00 C HETATM 41 O12 UNL 1 3.052 -3.341 1.063 1.00 0.00 O HETATM 42 C30 UNL 1 2.250 -1.928 -0.734 1.00 0.00 C HETATM 43 C31 UNL 1 0.841 -1.783 -0.978 1.00 0.00 C HETATM 44 C32 UNL 1 0.123 -2.684 -1.798 1.00 0.00 C HETATM 45 O13 UNL 1 0.892 -3.572 -2.527 1.00 0.00 O HETATM 46 C33 UNL 1 -1.228 -2.621 -1.812 1.00 0.00 C HETATM 47 C34 UNL 1 -1.985 -1.737 -1.072 1.00 0.00 C HETATM 48 O14 UNL 1 -3.356 -1.674 -1.066 1.00 0.00 O HETATM 49 C35 UNL 1 -1.335 -0.860 -0.273 1.00 0.00 C HETATM 50 C36 UNL 1 0.097 -0.906 -0.264 1.00 0.00 C HETATM 51 O15 UNL 1 0.663 0.078 0.536 1.00 0.00 O HETATM 52 C37 UNL 1 0.109 1.437 0.440 1.00 0.00 C HETATM 53 C38 UNL 1 0.888 2.250 1.380 1.00 0.00 C HETATM 54 C39 UNL 1 0.452 2.828 2.524 1.00 0.00 C HETATM 55 C40 UNL 1 1.323 3.588 3.286 1.00 0.00 C HETATM 56 C41 UNL 1 2.654 3.792 2.948 1.00 0.00 C HETATM 57 O16 UNL 1 3.471 4.544 3.751 1.00 0.00 O HETATM 58 C42 UNL 1 3.106 3.195 1.780 1.00 0.00 C HETATM 59 O17 UNL 1 4.399 3.306 1.340 1.00 0.00 O HETATM 60 C43 UNL 1 2.210 2.441 1.024 1.00 0.00 C HETATM 61 C44 UNL 1 -1.345 1.445 0.433 1.00 0.00 C HETATM 62 O18 UNL 1 -2.000 2.371 1.226 1.00 0.00 O HETATM 63 C45 UNL 1 -1.869 0.047 0.724 1.00 0.00 C HETATM 64 C46 UNL 1 -3.247 -0.039 1.168 1.00 0.00 C HETATM 65 C47 UNL 1 -3.651 -0.880 2.123 1.00 0.00 C HETATM 66 O19 UNL 1 -2.801 -1.875 2.753 1.00 0.00 O HETATM 67 C48 UNL 1 -4.934 -0.970 2.668 1.00 0.00 C HETATM 68 C49 UNL 1 -5.892 -0.070 2.141 1.00 0.00 C HETATM 69 O20 UNL 1 -7.157 -0.197 2.716 1.00 0.00 O HETATM 70 C50 UNL 1 -5.527 0.748 1.212 1.00 0.00 C HETATM 71 C51 UNL 1 -4.214 0.836 0.665 1.00 0.00 C HETATM 72 O21 UNL 1 -3.973 1.753 -0.306 1.00 0.00 O HETATM 73 C52 UNL 1 -4.868 1.862 -1.438 1.00 0.00 C HETATM 74 C53 UNL 1 -4.905 3.225 -2.029 1.00 0.00 C HETATM 75 C54 UNL 1 -5.569 4.224 -1.449 1.00 0.00 C HETATM 76 C55 UNL 1 -5.593 5.491 -2.213 1.00 0.00 C HETATM 77 C56 UNL 1 -5.055 5.664 -3.300 1.00 0.00 C HETATM 78 O22 UNL 1 -5.139 6.889 -3.950 1.00 0.00 O HETATM 79 C57 UNL 1 -4.304 4.661 -4.030 1.00 0.00 C HETATM 80 O23 UNL 1 -3.749 4.879 -5.206 1.00 0.00 O HETATM 81 C58 UNL 1 -4.262 3.416 -3.318 1.00 0.00 C HETATM 82 C59 UNL 1 -6.231 1.366 -0.982 1.00 0.00 C HETATM 83 O24 UNL 1 -7.260 1.950 -1.659 1.00 0.00 O HETATM 84 C60 UNL 1 -6.412 1.741 0.522 1.00 0.00 C HETATM 85 C61 UNL 1 -7.827 1.769 0.847 1.00 0.00 C HETATM 86 C62 UNL 1 -8.358 2.928 1.365 1.00 0.00 C HETATM 87 O25 UNL 1 -7.608 4.010 1.754 1.00 0.00 O HETATM 88 C63 UNL 1 -9.746 2.983 1.494 1.00 0.00 C HETATM 89 C64 UNL 1 -10.564 1.962 1.134 1.00 0.00 C HETATM 90 O26 UNL 1 -11.905 2.094 1.264 1.00 0.00 O HETATM 91 C65 UNL 1 -10.009 0.786 0.611 1.00 0.00 C HETATM 92 C66 UNL 1 -8.641 0.704 0.477 1.00 0.00 C HETATM 93 O27 UNL 1 -8.105 -0.456 -0.019 1.00 0.00 O HETATM 94 C67 UNL 1 -8.931 -1.600 0.086 1.00 0.00 C HETATM 95 C68 UNL 1 -8.351 -2.881 -0.237 1.00 0.00 C HETATM 96 C69 UNL 1 -8.746 -4.008 0.499 1.00 0.00 C HETATM 97 C70 UNL 1 -8.284 -5.289 0.212 1.00 0.00 C HETATM 98 C71 UNL 1 -7.423 -5.436 -0.813 1.00 0.00 C HETATM 99 O28 UNL 1 -6.923 -6.716 -1.169 1.00 0.00 O HETATM 100 C72 UNL 1 -6.970 -4.384 -1.585 1.00 0.00 C HETATM 101 O29 UNL 1 -6.077 -4.547 -2.606 1.00 0.00 O HETATM 102 C73 UNL 1 -7.478 -3.110 -1.247 1.00 0.00 C HETATM 103 C74 UNL 1 -10.254 -1.309 -0.640 1.00 0.00 C HETATM 104 O30 UNL 1 -9.998 -0.910 -1.922 1.00 0.00 O HETATM 105 C75 UNL 1 -10.977 -0.250 0.184 1.00 0.00 C HETATM 106 H1 UNL 1 11.024 -5.506 -2.434 1.00 0.00 H HETATM 107 H2 UNL 1 8.685 -5.094 -0.384 1.00 0.00 H HETATM 108 H3 UNL 1 6.678 -4.270 0.551 1.00 0.00 H HETATM 109 H4 UNL 1 10.964 -2.428 -2.701 1.00 0.00 H HETATM 110 H5 UNL 1 8.515 1.510 -2.697 1.00 0.00 H HETATM 111 H6 UNL 1 9.840 3.374 -1.890 1.00 0.00 H HETATM 112 H7 UNL 1 11.817 4.275 -0.755 1.00 0.00 H HETATM 113 H8 UNL 1 13.951 2.090 1.422 1.00 0.00 H HETATM 114 H9 UNL 1 12.333 -0.792 1.126 1.00 0.00 H HETATM 115 H10 UNL 1 10.505 -0.468 -0.258 1.00 0.00 H HETATM 116 H11 UNL 1 6.967 1.426 -0.899 1.00 0.00 H HETATM 117 H12 UNL 1 7.692 1.126 1.008 1.00 0.00 H HETATM 118 H13 UNL 1 6.708 -0.880 0.133 1.00 0.00 H HETATM 119 H14 UNL 1 7.345 0.175 -4.137 1.00 0.00 H HETATM 120 H15 UNL 1 4.130 -0.264 -4.614 1.00 0.00 H HETATM 121 H16 UNL 1 1.702 -0.611 -4.283 1.00 0.00 H HETATM 122 H17 UNL 1 3.302 -0.038 0.964 1.00 0.00 H HETATM 123 H18 UNL 1 2.743 0.589 2.950 1.00 0.00 H HETATM 124 H19 UNL 1 3.267 0.709 5.410 1.00 0.00 H HETATM 125 H20 UNL 1 5.362 -1.719 7.079 1.00 0.00 H HETATM 126 H21 UNL 1 6.114 -3.798 4.438 1.00 0.00 H HETATM 127 H22 UNL 1 5.083 -2.888 2.610 1.00 0.00 H HETATM 128 H23 UNL 1 1.609 -1.822 1.293 1.00 0.00 H HETATM 129 H24 UNL 1 3.673 -3.570 0.333 1.00 0.00 H HETATM 130 H25 UNL 1 2.462 -3.065 -1.032 1.00 0.00 H HETATM 131 H26 UNL 1 0.623 -4.268 -3.135 1.00 0.00 H HETATM 132 H27 UNL 1 -1.786 -3.302 -2.482 1.00 0.00 H HETATM 133 H28 UNL 1 -3.965 -2.268 -1.628 1.00 0.00 H HETATM 134 H29 UNL 1 0.432 1.765 -0.624 1.00 0.00 H HETATM 135 H30 UNL 1 -0.535 2.689 2.866 1.00 0.00 H HETATM 136 H31 UNL 1 0.939 4.046 4.175 1.00 0.00 H HETATM 137 H32 UNL 1 3.050 4.905 4.620 1.00 0.00 H HETATM 138 H33 UNL 1 5.076 3.848 1.827 1.00 0.00 H HETATM 139 H34 UNL 1 2.582 1.993 0.143 1.00 0.00 H HETATM 140 H35 UNL 1 -1.714 1.694 -0.611 1.00 0.00 H HETATM 141 H36 UNL 1 -1.970 3.241 0.748 1.00 0.00 H HETATM 142 H37 UNL 1 -1.243 -0.199 1.694 1.00 0.00 H HETATM 143 H38 UNL 1 -1.842 -1.875 2.194 1.00 0.00 H HETATM 144 H39 UNL 1 -5.202 -1.634 3.442 1.00 0.00 H HETATM 145 H40 UNL 1 -7.399 -0.870 3.393 1.00 0.00 H HETATM 146 H41 UNL 1 -4.535 1.135 -2.231 1.00 0.00 H HETATM 147 H42 UNL 1 -6.062 4.275 -0.534 1.00 0.00 H HETATM 148 H43 UNL 1 -6.216 6.240 -1.660 1.00 0.00 H HETATM 149 H44 UNL 1 -4.783 7.209 -4.812 1.00 0.00 H HETATM 150 H45 UNL 1 -3.963 5.787 -5.655 1.00 0.00 H HETATM 151 H46 UNL 1 -3.752 2.578 -3.706 1.00 0.00 H HETATM 152 H47 UNL 1 -6.182 0.254 -1.048 1.00 0.00 H HETATM 153 H48 UNL 1 -7.839 1.300 -2.156 1.00 0.00 H HETATM 154 H49 UNL 1 -5.883 2.700 0.666 1.00 0.00 H HETATM 155 H50 UNL 1 -8.150 4.856 2.063 1.00 0.00 H HETATM 156 H51 UNL 1 -10.192 3.881 1.934 1.00 0.00 H HETATM 157 H52 UNL 1 -12.277 2.963 1.611 1.00 0.00 H HETATM 158 H53 UNL 1 -9.275 -1.623 1.175 1.00 0.00 H HETATM 159 H54 UNL 1 -9.432 -3.881 1.290 1.00 0.00 H HETATM 160 H55 UNL 1 -8.580 -6.165 0.773 1.00 0.00 H HETATM 161 H56 UNL 1 -7.330 -7.504 -0.612 1.00 0.00 H HETATM 162 H57 UNL 1 -5.769 -5.502 -2.772 1.00 0.00 H HETATM 163 H58 UNL 1 -7.166 -2.268 -1.866 1.00 0.00 H HETATM 164 H59 UNL 1 -10.855 -2.210 -0.597 1.00 0.00 H HETATM 165 H60 UNL 1 -10.419 -1.501 -2.601 1.00 0.00 H HETATM 166 H61 UNL 1 -11.576 -0.656 0.979 1.00 0.00 H HETATM 167 H62 UNL 1 -11.673 0.265 -0.565 1.00 0.00 H CONECT 1 2 106 CONECT 2 3 3 8 CONECT 3 4 107 CONECT 4 5 6 6 CONECT 5 108 CONECT 6 7 21 CONECT 7 8 8 9 CONECT 8 109 CONECT 9 10 CONECT 10 11 19 110 CONECT 11 12 12 18 CONECT 12 13 111 CONECT 13 14 14 112 CONECT 14 15 16 CONECT 15 113 CONECT 16 17 18 18 CONECT 17 114 CONECT 18 115 CONECT 19 20 21 116 CONECT 20 117 CONECT 21 22 118 CONECT 22 23 23 29 CONECT 23 24 25 CONECT 24 119 CONECT 25 26 26 120 CONECT 26 27 28 CONECT 27 121 CONECT 28 29 29 42 CONECT 29 30 CONECT 30 31 CONECT 31 32 40 122 CONECT 32 33 33 39 CONECT 33 34 123 CONECT 34 35 35 124 CONECT 35 36 37 CONECT 36 125 CONECT 37 38 39 39 CONECT 38 126 CONECT 39 127 CONECT 40 41 42 128 CONECT 41 129 CONECT 42 43 130 CONECT 43 44 44 50 CONECT 44 45 46 CONECT 45 131 CONECT 46 47 47 132 CONECT 47 48 49 CONECT 48 133 CONECT 49 50 50 63 CONECT 50 51 CONECT 51 52 CONECT 52 53 61 134 CONECT 53 54 54 60 CONECT 54 55 135 CONECT 55 56 56 136 CONECT 56 57 58 CONECT 57 137 CONECT 58 59 60 60 CONECT 59 138 CONECT 60 139 CONECT 61 62 63 140 CONECT 62 141 CONECT 63 64 142 CONECT 64 65 65 71 CONECT 65 66 67 CONECT 66 143 CONECT 67 68 68 144 CONECT 68 69 70 CONECT 69 145 CONECT 70 71 71 84 CONECT 71 72 CONECT 72 73 CONECT 73 74 82 146 CONECT 74 75 75 81 CONECT 75 76 147 CONECT 76 77 77 148 CONECT 77 78 79 CONECT 78 149 CONECT 79 80 81 81 CONECT 80 150 CONECT 81 151 CONECT 82 83 84 152 CONECT 83 153 CONECT 84 85 154 CONECT 85 86 86 92 CONECT 86 87 88 CONECT 87 155 CONECT 88 89 89 156 CONECT 89 90 91 CONECT 90 157 CONECT 91 92 92 105 CONECT 92 93 CONECT 93 94 CONECT 94 95 103 158 CONECT 95 96 96 102 CONECT 96 97 159 CONECT 97 98 98 160 CONECT 98 99 100 CONECT 99 161 CONECT 100 101 102 102 CONECT 101 162 CONECT 102 163 CONECT 103 104 105 164 CONECT 104 165 CONECT 105 166 167 END SMILES for HMDB0037659 (Cinnamtannin II)O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=CC(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 INCHI for HMDB0037659 (Cinnamtannin II)InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1 3D Structure for HMDB0037659 (Cinnamtannin II) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H62O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1443.2768 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1442.332590644 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 86631-39-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=CC(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QRFZGLTZLZZHCM-NWYMYRDLSA-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 |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 198 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB016782 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054982 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10272880 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C17626 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16129741 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 81228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1863001 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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