Showing NP-Card for Oenotherin T1 (NP0075626)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 20:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 20:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0075626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oenotherin T1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oenotherin T1 is found in Oenothera tetraptera. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0075626 (Oenotherin T1)
Mrv1652304282222532D
169185 0 0 1 0 999 V2000
21.7584 6.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3131 5.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.2554 4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7007 5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9522 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3974 6.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0039 3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0075626 (Oenotherin T1)
RDKit 3D
241257 0 0 0 0 0 0 0 0999 V2000
0.8628 2.4151 -3.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 1.5468 -4.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 0.3133 -4.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1121 -0.5277 -5.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -0.8218 -6.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 0.0029 -7.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7663 -1.8957 -7.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 -2.9397 -8.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0075626 (Oenotherin T1)
Mrv1652304282222532D
169185 0 0 1 0 999 V2000
21.7584 6.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3131 5.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0616 4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2554 4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7007 5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9522 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3974 6.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0039 3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5587 3.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1977 3.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9463 2.7452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0561 2.6511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5477 3.2513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5261 4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5731 4.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2678 3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4978 3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3999 3.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1656 2.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1954 2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7955 2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0298 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8320 3.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4620 4.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1552 2.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7793 1.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7334 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5244 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5356 2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9965 2.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.7170 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1185 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3275 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1350 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3439 1.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.8534 1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6681 1.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2229 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0291 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2806 2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7258 2.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9196 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9773 3.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0868 2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5838 0.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9714 0.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1652 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9137 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1075 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5528 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8043 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6105 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6159 1.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3741 1.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1425 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3379 2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7493 1.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4014 1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6682 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0060 -0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1894 -0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4819 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8372 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2424 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3631 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0707 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6909 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1654 -0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2606 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6814 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2772 -2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4523 -2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0315 -1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4357 -0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4756 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3679 -0.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6117 -1.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7493 -1.3441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8675 -1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9662 -1.3379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1482 -0.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5640 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9828 -0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2526 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5548 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7034 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5000 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2511 -0.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0681 0.7271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8454 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2502 2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5228 1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7082 1.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3019 1.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9199 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8610 -0.5239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5798 0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0619 2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6079 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3621 0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5381 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1974 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9128 0.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4391 1.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1851 1.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9490 2.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5155 3.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3181 3.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7222 2.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9878 1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5084 2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5940 3.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2392 1.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0455 2.0480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6417 1.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0888 2.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7118 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8878 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1589 3.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7820 4.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2290 5.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0530 5.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4300 4.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9829 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2540 4.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5001 5.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8521 5.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3104 2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7662 3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8846 3.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2793 4.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1463 2.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5156 -0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0039 -1.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 -1.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8660 -2.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1507 -2.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4370 -2.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1491 -3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8628 -3.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8612 -4.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1460 -5.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4323 -4.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4339 -3.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7170 -5.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1444 -5.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5749 -5.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8840 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6563 -2.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0481 -3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6980 -3.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5063 -1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8025 0.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4440 0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2520 2.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8561 -1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4685 -1.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2495 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4433 1.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1193 5.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0098 6.8489 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
1 6 1 0 0 0 0
6 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
11 10 1 1 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
20 26 1 0 0 0 0
19 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
12 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
27 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
33 38 1 0 0 0 0
13 39 1 6 0 0 0
11 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
46 52 1 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
57 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
69 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 6 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
91 97 1 0 0 0 0
97 98 1 1 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
87104 1 0 0 0 0
104105 1 6 0 0 0
99106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
98109 1 0 0 0 0
109110 1 0 0 0 0
96110 1 0 0 0 0
108111 1 0 0 0 0
107112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
113118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
65123 1 0 0 0 0
123124 1 1 0 0 0
124125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 2 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
130131 1 0 0 0 0
131132 2 0 0 0 0
127132 1 0 0 0 0
131133 1 0 0 0 0
130134 1 0 0 0 0
129135 1 0 0 0 0
122136 1 6 0 0 0
136137 2 0 0 0 0
116138 1 0 0 0 0
115139 1 0 0 0 0
114140 1 0 0 0 0
96141 1 1 0 0 0
95142 1 0 0 0 0
95143 1 0 0 0 0
86144 1 6 0 0 0
144145 1 0 0 0 0
145146 2 0 0 0 0
145147 1 0 0 0 0
147148 2 0 0 0 0
148149 1 0 0 0 0
149150 2 0 0 0 0
150151 1 0 0 0 0
151152 2 0 0 0 0
147152 1 0 0 0 0
151153 1 0 0 0 0
150154 1 0 0 0 0
149155 1 0 0 0 0
85156 1 1 0 0 0
156157 2 0 0 0 0
79158 1 0 0 0 0
78159 1 0 0 0 0
77160 1 0 0 0 0
72161 1 0 0 0 0
71162 1 0 0 0 0
64163 1 1 0 0 0
56164 1 0 0 0 0
55165 1 0 0 0 0
40166 1 0 0 0 0
166167 2 0 0 0 0
2168 1 0 0 0 0
1169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0075626
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=C(OC2=C(O)C(O)=C3C(=C2)C(=O)OC[C@H](O)[C@@H]2OC(=O)C4=C3C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]3OC(=O)C5=CC(=O)C(O)(O)[C@@]6(O)OC7=C(O)C(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@H](C=O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(=C7[C@H]56)C(=O)OC[C@H]3O)=C4)C(O)=C(O)C(O)=C1)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C102H72O67/c103-16-51(85(166-89(139)22-1-34(106)61(121)35(107)2-22)82-45(117)19-154-92(142)25-7-40(112)64(124)72(132)55(25)56-26(95(145)163-82)8-41(113)65(125)73(56)133)160-98(148)31-9-42(114)66(126)76(136)79(31)157-48-12-27-57(74(134)69(48)129)58-28-13-49(70(130)75(58)135)158-80-32(10-43(115)67(127)77(80)137)99(149)162-53(18-105)87(168-91(141)24-5-38(110)63(123)39(111)6-24)84-47(119)21-156-94(144)29-14-50(71(131)88-59(29)60-30(97(147)165-84)15-54(120)101(151,152)102(60,153)169-88)159-81-33(11-44(116)68(128)78(81)138)100(150)161-52(17-104)86(83(164-96(28)146)46(118)20-155-93(27)143)167-90(140)23-3-36(108)62(122)37(109)4-23/h1-18,45-47,51-53,60,82-87,106-119,121-138,151-153H,19-21H2/t45-,46+,47-,51-,52-,53?,60+,82+,83+,84-,85+,86+,87+,102+/m1/s1
> <INCHI_KEY>
VOCXIVHLNPTMST-YNBYVBJQSA-N
> <FORMULA>
C102H72O67
> <MOLECULAR_WEIGHT>
2369.631
> <EXACT_MASS>
2368.222681858
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
241
> <JCHEM_AVERAGE_POLARIZABILITY>
204.8271522219883
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
35
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S)-2-(2-{[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.2^{13,21}.1^{18,29}.0^{3,8}.0^{19,27}.0^{20,25}.0^{31,36}.0^{46,51}.0^{52,56}]henhexaconta-1(55),3,5,7,18,21,27,29(59),31,33,35,46,48,50,52(56),53-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxopropyl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
4.286719253666666
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
17
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
5.872935804710621
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.305817261108552
> <JCHEM_PKA_STRONGEST_BASIC>
-5.594437591330313
> <JCHEM_POLAR_SURFACE_AREA>
1128.8500000000008
> <JCHEM_REFRACTIVITY>
530.7064999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.92e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-(2-{[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.2^{13,21}.1^{18,29}.0^{3,8}.0^{19,27}.0^{20,25}.0^{31,36}.0^{46,51}.0^{52,56}]henhexaconta-1(55),3,5,7,18,21,27,29(59),31,33,35,46,48,50,52(56),53-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxopropyl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0075626 (Oenotherin T1)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 40.616 11.318 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 41.651 10.178 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.182 8.711 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 39.677 8.385 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 38.641 9.524 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 39.111 10.991 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 38.075 12.131 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 39.207 6.918 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 40.243 5.778 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 37.702 6.591 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 37.233 5.124 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 35.571 4.949 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 34.622 6.069 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 34.582 7.609 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 32.803 7.733 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 32.233 6.777 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 32.662 5.981 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 30.613 6.313 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.176 4.836 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 28.365 4.779 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.618 5.594 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 28.056 7.071 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 29.553 7.430 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 26.996 8.188 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 26.423 5.548 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 27.588 3.613 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 31.236 3.719 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 32.712 3.282 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.733 4.079 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 31.727 4.891 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 35.447 3.170 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 33.072 1.784 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 31.955 0.724 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 30.478 1.162 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 30.119 2.659 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 28.642 3.097 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 29.361 0.102 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 32.314 -0.773 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 33.489 5.824 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 38.269 3.984 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 39.773 4.311 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 40.809 3.171 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 40.793 2.175 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 42.314 3.498 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 43.349 2.358 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 44.854 2.685 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 45.324 4.152 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 44.288 5.292 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 42.783 4.965 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 44.758 6.758 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 46.829 4.479 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 45.890 1.545 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 42.880 0.892 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 41.375 0.565 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 40.906 -0.902 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 39.401 -1.229 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 38.365 -0.089 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 38.835 1.378 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 40.340 1.705 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 38.483 2.980 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 39.898 3.587 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 37.599 4.288 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 36.097 4.704 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 34.999 3.616 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 34.349 2.195 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 34.847 0.680 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 35.478 -1.017 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 33.954 -1.237 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 36.366 -2.437 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 37.030 -1.015 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 35.919 0.065 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.278 -0.403 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 33.732 -1.878 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 34.890 -2.975 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 32.042 -1.836 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 30.353 -1.733 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 31.139 -3.058 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 30.384 -4.401 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 28.844 -4.419 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 28.059 -3.094 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 28.813 -1.751 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.021 -1.898 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 26.820 -0.371 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 25.408 -2.192 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 23.799 -2.509 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 22.153 -2.730 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 20.470 -2.497 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 18.943 -1.659 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 17.853 -0.101 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 16.768 -1.194 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 17.272 1.545 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 15.969 0.734 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 16.246 -0.775 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 15.083 -1.784 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 17.733 -1.275 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 19.135 -0.158 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 18.794 1.357 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 20.245 2.223 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 21.000 3.776 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 19.642 3.403 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 18.122 3.647 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 21.097 2.435 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 20.384 0.814 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 20.274 -0.978 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 19.749 0.470 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 22.515 4.119 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 23.535 2.948 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 23.076 1.472 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 21.538 1.172 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 20.902 -0.193 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 24.104 0.325 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 25.086 2.891 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 26.479 3.530 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 26.038 5.006 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 27.096 6.125 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 28.594 5.769 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 29.348 3.991 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 27.977 3.174 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 28.949 4.369 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 29.109 5.901 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 30.313 3.681 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 31.818 3.823 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 32.931 2.790 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 33.766 4.084 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 33.062 5.454 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 31.524 5.530 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 33.897 6.748 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 33.193 8.118 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 34.028 9.413 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 35.566 9.337 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 36.269 7.967 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 35.435 6.673 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 37.807 7.892 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 36.400 10.631 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 33.324 10.782 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 32.313 5.281 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 31.297 6.439 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 29.651 6.889 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 26.655 7.601 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 24.540 5.362 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 19.629 -1.617 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 18.674 -2.494 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 17.266 -2.742 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 22.150 -4.270 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 20.815 -5.038 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 19.482 -4.265 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 20.812 -6.578 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 22.144 -7.350 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 22.141 -8.890 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 20.806 -9.658 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 19.474 -8.885 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 19.477 -7.345 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 18.138 -9.652 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 20.803 -11.198 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 23.473 -9.663 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 24.050 -4.028 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 25.492 -4.570 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 28.090 -5.761 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 31.170 -5.725 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 32.678 -3.040 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 33.231 0.726 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 36.295 1.559 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 34.070 4.845 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 38.931 -2.695 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 41.941 -2.042 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 37.799 2.518 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 36.294 2.191 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 43.156 10.505 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 41.085 12.785 0.000 0.00 0.00 O+0 CONECT 1 2 6 169 CONECT 2 1 3 168 CONECT 3 2 4 CONECT 4 3 5 8 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 4 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 40 CONECT 12 11 13 31 CONECT 13 12 14 39 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 CONECT 19 18 20 27 CONECT 20 19 21 26 CONECT 21 20 22 25 CONECT 22 21 23 24 CONECT 23 22 18 CONECT 24 22 CONECT 25 21 CONECT 26 20 CONECT 27 19 28 35 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 12 CONECT 32 28 33 CONECT 33 32 34 38 CONECT 34 33 35 37 CONECT 35 34 27 36 CONECT 36 35 CONECT 37 34 CONECT 38 33 CONECT 39 13 CONECT 40 11 41 166 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 CONECT 45 44 46 53 CONECT 46 45 47 52 CONECT 47 46 48 51 CONECT 48 47 49 50 CONECT 49 48 44 CONECT 50 48 CONECT 51 47 CONECT 52 46 CONECT 53 45 54 CONECT 54 53 55 59 CONECT 55 54 56 165 CONECT 56 55 57 164 CONECT 57 56 58 70 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 163 CONECT 65 64 66 123 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 CONECT 70 69 57 71 CONECT 71 70 72 162 CONECT 72 71 73 161 CONECT 73 72 74 75 CONECT 74 73 69 CONECT 75 73 76 CONECT 76 75 77 81 CONECT 77 76 78 160 CONECT 78 77 79 159 CONECT 79 78 80 158 CONECT 80 79 81 CONECT 81 80 76 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 156 CONECT 86 85 87 144 CONECT 87 86 88 104 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 97 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 142 143 CONECT 96 95 97 110 141 CONECT 97 96 91 98 CONECT 98 97 99 109 CONECT 99 98 100 106 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 CONECT 104 103 87 105 CONECT 105 104 CONECT 106 99 107 CONECT 107 106 108 112 CONECT 108 107 109 111 CONECT 109 108 98 110 CONECT 110 109 96 CONECT 111 108 CONECT 112 107 113 CONECT 113 112 114 118 CONECT 114 113 115 140 CONECT 115 114 116 139 CONECT 116 115 117 138 CONECT 117 116 118 CONECT 118 117 113 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 CONECT 122 121 123 136 CONECT 123 122 65 124 CONECT 124 123 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 128 132 CONECT 128 127 129 CONECT 129 128 130 135 CONECT 130 129 131 134 CONECT 131 130 132 133 CONECT 132 131 127 CONECT 133 131 CONECT 134 130 CONECT 135 129 CONECT 136 122 137 CONECT 137 136 CONECT 138 116 CONECT 139 115 CONECT 140 114 CONECT 141 96 CONECT 142 95 CONECT 143 95 CONECT 144 86 145 CONECT 145 144 146 147 CONECT 146 145 CONECT 147 145 148 152 CONECT 148 147 149 CONECT 149 148 150 155 CONECT 150 149 151 154 CONECT 151 150 152 153 CONECT 152 151 147 CONECT 153 151 CONECT 154 150 CONECT 155 149 CONECT 156 85 157 CONECT 157 156 CONECT 158 79 CONECT 159 78 CONECT 160 77 CONECT 161 72 CONECT 162 71 CONECT 163 64 CONECT 164 56 CONECT 165 55 CONECT 166 40 167 CONECT 167 166 CONECT 168 2 CONECT 169 1 MASTER 0 0 0 0 0 0 0 0 169 0 370 0 END SMILES for NP0075626 (Oenotherin T1)O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=C(OC2=C(O)C(O)=C3C(=C2)C(=O)OC[C@H](O)[C@@H]2OC(=O)C4=C3C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]3OC(=O)C5=CC(=O)C(O)(O)[C@@]6(O)OC7=C(O)C(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@H](C=O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(=C7[C@H]56)C(=O)OC[C@H]3O)=C4)C(O)=C(O)C(O)=C1)C=O INCHI for NP0075626 (Oenotherin T1)InChI=1S/C102H72O67/c103-16-51(85(166-89(139)22-1-34(106)61(121)35(107)2-22)82-45(117)19-154-92(142)25-7-40(112)64(124)72(132)55(25)56-26(95(145)163-82)8-41(113)65(125)73(56)133)160-98(148)31-9-42(114)66(126)76(136)79(31)157-48-12-27-57(74(134)69(48)129)58-28-13-49(70(130)75(58)135)158-80-32(10-43(115)67(127)77(80)137)99(149)162-53(18-105)87(168-91(141)24-5-38(110)63(123)39(111)6-24)84-47(119)21-156-94(144)29-14-50(71(131)88-59(29)60-30(97(147)165-84)15-54(120)101(151,152)102(60,153)169-88)159-81-33(11-44(116)68(128)78(81)138)100(150)161-52(17-104)86(83(164-96(28)146)46(118)20-155-93(27)143)167-90(140)23-3-36(108)62(122)37(109)4-23/h1-18,45-47,51-53,60,82-87,106-119,121-138,151-153H,19-21H2/t45-,46+,47-,51-,52-,53?,60+,82+,83+,84-,85+,86+,87+,102+/m1/s1 3D Structure for NP0075626 (Oenotherin T1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C102H72O67 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2369.6310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2368.22268 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S)-2-(2-{[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.2^{13,21}.1^{18,29}.0^{3,8}.0^{19,27}.0^{20,25}.0^{31,36}.0^{46,51}.0^{52,56}]henhexaconta-1(55),3,5,7,18,21,27,29(59),31,33,35,46,48,50,52(56),53-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S)-2-(2-{[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.2^{13,21}.1^{18,29}.0^{3,8}.0^{19,27}.0^{20,25}.0^{31,36}.0^{46,51}.0^{52,56}]henhexaconta-1(55),3,5,7,18,21,27,29(59),31,33,35,46,48,50,52(56),53-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=C(OC2=C(O)C(O)=C3C(=C2)C(=O)OC[C@H](O)[C@@H]2OC(=O)C4=C3C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]3OC(=O)C5=CC(=O)C(O)(O)[C@@]6(O)OC7=C(O)C(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@H](C=O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(=C7[C@H]56)C(=O)OC[C@H]3O)=C4)C(O)=C(O)C(O)=C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H72O67/c103-16-51(85(166-89(139)22-1-34(106)61(121)35(107)2-22)82-45(117)19-154-92(142)25-7-40(112)64(124)72(132)55(25)56-26(95(145)163-82)8-41(113)65(125)73(56)133)160-98(148)31-9-42(114)66(126)76(136)79(31)157-48-12-27-57(74(134)69(48)129)58-28-13-49(70(130)75(58)135)158-80-32(10-43(115)67(127)77(80)137)99(149)162-53(18-105)87(168-91(141)24-5-38(110)63(123)39(111)6-24)84-47(119)21-156-94(144)29-14-50(71(131)88-59(29)60-30(97(147)165-84)15-54(120)101(151,152)102(60,153)169-88)159-81-33(11-44(116)68(128)78(81)138)100(150)161-52(17-104)86(83(164-96(28)146)46(118)20-155-93(27)143)167-90(140)23-3-36(108)62(122)37(109)4-23/h1-18,45-47,51-53,60,82-87,106-119,121-138,151-153H,19-21H2/t45-,46+,47-,51-,52-,53?,60+,82+,83+,84-,85+,86+,87+,102+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOCXIVHLNPTMST-YNBYVBJQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
