Showing NP-Card for Cinnamtannin B1 3-gallate (NP0085261)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:50:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:50:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cinnamtannin B1 3-gallate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cinnamtannin B1 3-gallate is found in Rumex acetosa . Based on a literature review very few articles have been published on (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl 3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085261 (Cinnamtannin B1 3-gallate)
Mrv1652304292207502D
77 87 0 0 1 0 999 V2000
2.2034 1.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 3.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 4.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 5.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9686 5.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 6.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 7.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 8.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 6.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 6.7112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 3.9199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2095 3.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 4.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 4.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8974 2.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 1.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 3.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2030 3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 2.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 2.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2735 1.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3213 -1.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 -0.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 1.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6862 2.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 3.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9321 4.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 3.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 2.0676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8372 1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5914 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 2.4938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5436 2.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 4.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 4.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 4.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 5.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 4.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 4.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 5.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 3.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
7 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
18 26 1 0 0 0 0
17 27 2 0 0 0 0
15 28 1 0 0 0 0
28 3 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
33 40 1 0 0 0 0
32 41 1 1 0 0 0
32 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 1 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 6 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
51 58 1 0 0 0 0
49 59 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
47 62 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
46 66 1 0 0 0 0
66 67 1 0 0 0 0
30 68 2 0 0 0 0
44 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
29 72 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
6 73 1 0 0 0 0
4 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 2 0 0 0 0
2 77 1 0 0 0 0
M END
3D MOL for NP0085261 (Cinnamtannin B1 3-gallate)
RDKit 3D
114124 0 0 0 0 0 0 0 0999 V2000
-3.9334 -1.5641 1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -0.6339 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 0.1362 0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 -0.1145 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4912 1.0783 -0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0933 2.0812 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 3.3397 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 3.7795 -0.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 4.2881 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1327 3.9923 -3.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 4.9689 -4.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 2.7468 -3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 1.7769 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 0.5203 -2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -0.5096 -1.8612 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5278 -1.8020 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 -2.0551 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -3.2402 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8477 -4.2959 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5540 -5.4791 -2.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 -4.0631 -2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -5.0665 -3.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 -2.8526 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 -0.4350 -2.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 -0.3215 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -0.9130 -2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 -0.7480 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -1.3738 -2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 0.0173 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 0.6197 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 0.4582 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 1.3693 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 1.5602 1.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4291 2.8551 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 3.1684 2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 4.3767 3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 5.2849 3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 6.5052 3.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 4.9857 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 5.9147 2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 3.7919 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 1.5567 0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3839 2.5244 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 0.2114 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9068 -0.8206 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -1.6728 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -1.6029 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 -2.6029 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -2.6701 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 -3.6294 2.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 -1.8292 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -0.9140 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 -0.0491 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -0.1066 -0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1228 -0.8486 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3308 -0.4064 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9374 -1.0642 -2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3107 -2.1781 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9188 -2.8404 -4.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 -2.6361 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -3.7710 -3.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5142 -1.9547 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9153 -0.6247 1.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3058 -0.6305 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2956 -1.9535 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 -0.4144 2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 0.6040 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7832 0.7768 3.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6916 1.8160 3.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 -0.1377 4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9186 -0.0103 5.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0075 -1.1911 4.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1152 -2.1054 5.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0210 -1.2944 3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 -0.9694 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 1.5446 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 3.3745 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 5.2713 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 5.8816 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5757 2.4918 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 -1.2389 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4020 -3.4089 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1501 -6.2410 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 -5.9781 -3.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 -2.6814 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -1.5181 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -1.3558 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 0.7783 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 2.5101 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 4.5919 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 7.1402 3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 5.7099 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 3.5447 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 1.5849 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2312 2.8948 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 0.2267 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -2.1038 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -3.2381 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -3.7761 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8953 0.9390 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7637 0.4755 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8764 -0.7070 -3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7915 -2.5402 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 -4.0514 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -2.3199 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 0.1017 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5909 -1.3216 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4960 -2.0812 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7727 -2.8023 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6538 1.3321 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4280 1.9003 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0258 -0.6686 5.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4812 -2.8619 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -2.1080 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0
53 52 1 0
52 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 2 0
51 65 1 0
65 63 1 0
63 64 1 0
45 44 1 0
44 42 1 0
42 43 1 0
42 33 1 0
33 32 1 0
32 30 1 0
30 29 2 0
29 27 1 0
27 28 1 0
27 26 2 0
26 25 1 0
25 31 2 0
31 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 2 0
2 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 2 0
4 15 1 0
15 14 1 6
14 13 1 0
13 12 2 0
12 10 1 0
10 11 1 0
10 9 2 0
9 7 1 0
7 8 1 0
7 6 2 0
15 24 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 2 0
63 54 1 0
29 44 1 0
24 25 1 0
23 16 1 0
41 34 1 0
62 55 1 0
51 52 1 0
31 30 1 0
6 5 1 0
74 66 1 0
6 13 1 0
54100 1 1
47 97 1 0
48 98 1 0
50 99 1 0
65108 1 0
65109 1 0
63106 1 1
64107 1 0
44 96 1 6
42 94 1 1
43 95 1 0
33 88 1 1
28 87 1 0
26 86 1 0
5 76 1 1
4 75 1 1
67110 1 0
69111 1 0
71112 1 0
73113 1 0
74114 1 0
12 80 1 0
11 79 1 0
9 78 1 0
8 77 1 0
17 81 1 0
18 82 1 0
20 83 1 0
22 84 1 0
23 85 1 0
35 89 1 0
36 90 1 0
38 91 1 0
40 92 1 0
41 93 1 0
56101 1 0
57102 1 0
59103 1 0
61104 1 0
62105 1 0
M END
3D SDF for NP0085261 (Cinnamtannin B1 3-gallate)
Mrv1652304292207502D
77 87 0 0 1 0 999 V2000
2.2034 1.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 3.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 4.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 5.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9686 5.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 6.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 7.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 7.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 8.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 6.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 6.7112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 5.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 3.9199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2095 3.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 4.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 3.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 3.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7137 4.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8974 2.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 1.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 3.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2030 3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 2.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 2.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2735 1.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3213 -1.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7340 -0.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 1.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6862 2.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 3.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9321 4.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 3.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 2.0676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8372 1.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5914 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 2.4938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5436 2.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 4.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 4.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 4.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 5.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 4.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 4.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 5.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 3.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 2.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
7 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
18 26 1 0 0 0 0
17 27 2 0 0 0 0
15 28 1 0 0 0 0
28 3 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
33 40 1 0 0 0 0
32 41 1 1 0 0 0
32 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 1 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 6 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
51 58 1 0 0 0 0
49 59 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
47 62 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
46 66 1 0 0 0 0
66 67 1 0 0 0 0
30 68 2 0 0 0 0
44 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
29 72 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
6 73 1 0 0 0 0
4 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 2 0 0 0 0
2 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085261
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(OC2=C(C(O)=CC(O)=C2C[C@H]1O)[C@]1([H])[C@@H](O)[C@]([H])(OC2=C1C(O)=CC1=C2[C@@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@](OC3=CC(O)=CC(O)=C23)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C52H40O22/c53-21-12-30(61)38-36(13-21)73-52(20-3-6-25(56)29(60)11-20)50(72-51(69)19-9-33(64)44(67)34(65)10-19)43(38)41-37(74-52)16-32(63)40-42(45(68)47(71-49(40)41)18-2-5-24(55)28(59)8-18)39-31(62)15-26(57)22-14-35(66)46(70-48(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,35,42-43,45-47,50,53-68H,14H2/t35-,42+,43-,45-,46-,47-,50-,52+/m1/s1
> <INCHI_KEY>
PTILAZABZDCMMW-MNHHKMPBSA-N
> <FORMULA>
C52H40O22
> <MOLECULAR_WEIGHT>
1016.87
> <EXACT_MASS>
1016.201122928
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
96.49709140768485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.04
> <JCHEM_LOGP>
6.4957739786666675
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.72762022807877
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.997843315877569
> <JCHEM_PKA_STRONGEST_BASIC>
-5.270060902798531
> <JCHEM_POLAR_SURFACE_AREA>
386.9000000000001
> <JCHEM_REFRACTIVITY>
252.46929999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085261 (Cinnamtannin B1 3-gallate)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 4.113 3.082 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.223 4.150 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.853 5.645 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.510 7.184 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 5.992 8.252 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 4.925 9.362 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.541 10.773 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.628 12.013 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.244 13.424 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.775 13.596 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 7.391 15.007 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.689 12.356 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.219 12.528 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 7.072 10.945 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.580 7.317 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 5.991 6.700 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 7.231 7.614 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.642 6.997 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.881 7.911 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.293 7.294 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 12.532 8.208 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 11.464 5.764 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 12.875 5.147 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 10.224 4.850 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 10.396 3.320 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 8.813 5.467 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 7.059 9.145 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 3.313 5.675 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.246 6.785 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.897 6.040 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 0.868 4.501 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.481 3.757 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.511 2.217 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.808 1.421 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.778 -0.118 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.570 -0.863 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.600 -2.402 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.889 -0.067 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.237 -0.811 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.859 1.473 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 -1.829 3.012 0.000 0.00 0.00 H+0 HETATM 42 C UNK 0 -1.799 4.552 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.148 3.808 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.770 6.092 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 -1.740 7.632 0.000 0.00 0.00 H+0 HETATM 46 C UNK 0 -3.088 6.887 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.436 6.143 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.466 4.604 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.815 3.860 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 -7.163 3.115 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 -5.844 2.320 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.526 1.524 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.555 -0.015 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.904 -0.760 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.933 -2.299 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.222 0.036 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.571 -0.708 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.193 1.576 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.133 4.655 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.481 3.911 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.103 6.195 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.755 6.939 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.725 8.479 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.044 9.274 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.377 9.223 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.058 8.427 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.163 9.642 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.421 6.836 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.392 8.376 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.710 9.171 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 0.957 9.120 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.275 8.324 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.385 9.392 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 7.442 6.286 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.812 4.791 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 9.292 4.363 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 6.702 3.723 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 77 CONECT 3 2 4 28 CONECT 4 3 5 74 CONECT 5 4 6 CONECT 6 5 7 15 73 CONECT 7 6 8 14 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 7 CONECT 15 6 16 28 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 19 26 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 18 CONECT 27 17 CONECT 28 15 3 29 CONECT 29 28 30 72 CONECT 30 29 31 68 CONECT 31 30 32 CONECT 32 31 33 41 42 CONECT 33 32 34 40 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 33 CONECT 41 32 CONECT 42 32 43 44 CONECT 43 42 CONECT 44 42 45 46 68 CONECT 45 44 CONECT 46 44 47 66 CONECT 47 46 48 62 CONECT 48 47 49 CONECT 49 48 50 51 59 CONECT 50 49 CONECT 51 49 52 58 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 51 CONECT 59 49 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 47 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 46 67 CONECT 67 66 CONECT 68 30 44 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 29 71 73 CONECT 73 72 6 CONECT 74 4 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 2 MASTER 0 0 0 0 0 0 0 0 77 0 174 0 END SMILES for NP0085261 (Cinnamtannin B1 3-gallate)[H][C@@]1(OC2=C(C(O)=CC(O)=C2C[C@H]1O)[C@]1([H])[C@@H](O)[C@]([H])(OC2=C1C(O)=CC1=C2[C@@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@](OC3=CC(O)=CC(O)=C23)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 INCHI for NP0085261 (Cinnamtannin B1 3-gallate)InChI=1S/C52H40O22/c53-21-12-30(61)38-36(13-21)73-52(20-3-6-25(56)29(60)11-20)50(72-51(69)19-9-33(64)44(67)34(65)10-19)43(38)41-37(74-52)16-32(63)40-42(45(68)47(71-49(40)41)18-2-5-24(55)28(59)8-18)39-31(62)15-26(57)22-14-35(66)46(70-48(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,35,42-43,45-47,50,53-68H,14H2/t35-,42+,43-,45-,46-,47-,50-,52+/m1/s1 3D Structure for NP0085261 (Cinnamtannin B1 3-gallate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H40O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1016.8700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1016.20112 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6,9,17,19-tetrahydroxy-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(OC2=C(C(O)=CC(O)=C2C[C@H]1O)[C@]1([H])[C@@H](O)[C@]([H])(OC2=C1C(O)=CC1=C2[C@@H]2[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@](OC3=CC(O)=CC(O)=C23)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H40O22/c53-21-12-30(61)38-36(13-21)73-52(20-3-6-25(56)29(60)11-20)50(72-51(69)19-9-33(64)44(67)34(65)10-19)43(38)41-37(74-52)16-32(63)40-42(45(68)47(71-49(40)41)18-2-5-24(55)28(59)8-18)39-31(62)15-26(57)22-14-35(66)46(70-48(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,35,42-43,45-47,50,53-68H,14H2/t35-,42+,43-,45-,46-,47-,50-,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PTILAZABZDCMMW-MNHHKMPBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163183816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
