Showing NP-Card for woodwardinoside C (NP0030820)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:04:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | woodwardinoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | woodwardinoside C is found in Woodwardia virginica. It was first documented in 2003 (Rezanka, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030820 (woodwardinoside C)
Mrv1652306202100043D
177181 0 0 0 0 999 V2000
1.6361 -5.0519 -7.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -3.8890 -6.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.0178 -5.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3523 -3.7369 -5.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -4.5627 -5.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -4.3364 -5.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4366 -5.4732 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -2.9879 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.9996 -4.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7127 -1.6719 -5.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -3.0092 -3.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0077 -2.3235 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -2.3651 -2.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -2.5798 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.8905 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.1119 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 1.5677 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4622 2.3411 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 2.0286 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 2.7793 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 1.8280 2.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 3.7874 2.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5882 3.2265 3.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1669 4.3463 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.5221 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.0378 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9228 2.3458 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 2.8714 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 4.3114 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 1.9963 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5053 2.4931 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 1.9657 1.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3057 0.7068 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4619 -0.3315 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3283 -1.5039 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.4417 3.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9172 -1.5457 3.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 -1.4432 2.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0625 -2.1211 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -2.0705 0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4236 -2.7233 -0.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4719 -1.9512 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 -1.1636 -2.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0588 -0.1873 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 0.5704 -3.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4831 1.5358 -2.6291 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0138 2.5473 -1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 1.3065 -3.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2024 1.8909 -5.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 0.3346 -4.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9331 1.0660 -4.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2511 -0.4721 -3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2444 -1.4314 -3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 -2.7981 1.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6411 -2.7796 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -2.1174 2.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3192 -2.8527 3.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -2.2162 3.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8618 -3.1773 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 -2.6630 2.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0671 -3.7616 1.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6445 -4.0864 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -2.2520 3.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0630 -1.6869 3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -1.2374 4.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2437 -1.0246 5.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 0.2707 5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0943 0.2957 5.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 1.5973 5.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9513 1.5820 4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5843 1.1955 3.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 1.9184 6.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5663 3.2235 7.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 1.8337 7.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0235 1.9975 9.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 0.5028 7.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7251 0.5396 8.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -1.7595 4.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5105 -0.7135 4.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5927 -2.1036 3.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2422 -1.3780 4.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 4.5170 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0077 5.5307 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 3.5391 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 3.7483 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -5.9215 -7.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -4.8820 -8.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -5.2411 -7.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -5.0272 -5.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -2.7919 -6.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -5.4957 -4.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 -4.3825 -4.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 -5.4830 -7.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -5.3686 -6.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -6.4481 -5.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -2.8786 -6.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 -2.1563 -5.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 -2.8872 -7.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -3.2449 -4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -1.7902 -6.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -4.0411 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -1.5271 -3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 -2.8850 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.4157 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -0.6462 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -0.1129 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 1.9807 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 1.6871 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 1.1760 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6730 3.3325 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9718 1.6704 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 4.5389 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 2.4764 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 3.9883 4.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 4.6860 4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 5.2184 3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 1.5216 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 4.0381 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 1.3062 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 4.9750 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 4.3934 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 4.7088 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 0.9757 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 2.5709 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 2.8146 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 2.0829 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 0.6688 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7623 -1.3882 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7520 -2.4340 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1553 -1.6089 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -0.5991 4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 0.4621 3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -0.3868 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -1.0220 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -3.7069 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 -2.8688 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -1.8495 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -0.1286 -3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 0.9737 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 2.0263 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 3.0791 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 2.1208 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 2.2586 -5.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 -0.3365 -5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 0.4367 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 0.1820 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -1.9989 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -3.8507 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 -3.3012 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -1.0798 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -1.3616 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -1.8041 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -4.6844 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -3.4553 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -3.5933 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -3.1311 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 -1.2514 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.2873 3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 1.0288 5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 2.3394 5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6889 0.8573 4.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4181 2.5699 4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 0.2466 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7344 1.2052 7.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 3.4099 7.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 2.6735 7.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 1.7772 9.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -0.3164 7.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -0.2027 7.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -2.5874 5.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -1.0773 4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -3.1251 3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -1.3494 5.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 5.0691 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 6.2829 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 5.0550 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 6.0526 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
15 16 2 0 0 0 0
19 18 2 0 0 0 0
20 22 1 0 0 0 0
45 44 1 0 0 0 0
48 50 1 0 0 0 0
50 52 1 0 0 0 0
52 43 1 0 0 0 0
43 44 1 0 0 0 0
22 82 1 0 0 0 0
45 46 1 0 0 0 0
82 84 1 0 0 0 0
50 51 1 0 0 0 0
84 18 1 0 0 0 0
52 53 1 0 0 0 0
16 17 1 0 0 0 0
48 49 1 0 0 0 0
84 85 2 0 0 0 0
46 47 1 0 0 0 0
43 42 1 0 0 0 0
82 83 1 0 0 0 0
68 69 1 0 0 0 0
6 8 1 0 0 0 0
22 23 1 0 0 0 0
4 3 1 0 0 0 0
23 25 1 0 0 0 0
9 10 1 0 0 0 0
25 26 2 0 0 0 0
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7 6 1 0 0 0 0
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26 27 1 0 0 0 0
74 75 1 0 0 0 0
11 12 1 0 0 0 0
69 70 1 0 0 0 0
27 28 2 0 0 0 0
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3 9 1 0 0 0 0
72 73 1 0 0 0 0
28 30 1 0 0 0 0
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3 2 1 0 0 0 0
20 21 1 0 0 0 0
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34 36 1 0 0 0 0
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13 15 1 0 0 0 0
41 42 1 0 0 0 0
36 37 1 0 0 0 0
40 41 1 0 0 0 0
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35129 1 0 0 0 0
35130 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
6 92 1 1 0 0 0
5 91 1 0 0 0 0
4 90 1 0 0 0 0
3 89 1 1 0 0 0
9 99 1 1 0 0 0
11101 1 1 0 0 0
13103 1 1 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
10100 1 0 0 0 0
12102 1 0 0 0 0
14104 1 0 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 6 0 0 0
22112 1 1 0 0 0
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83177 1 0 0 0 0
23113 1 1 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
30123 1 6 0 0 0
21111 1 0 0 0 0
24114 1 0 0 0 0
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24116 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
1 86 1 0 0 0 0
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50144 1 6 0 0 0
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40134 1 6 0 0 0
M END
3D MOL for NP0030820 (woodwardinoside C)
RDKit 3D
177181 0 0 0 0 0 0 0 0999 V2000
1.6361 -5.0519 -7.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -3.8890 -6.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.0178 -5.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3523 -3.7369 -5.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -4.5627 -5.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -4.3364 -5.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4366 -5.4732 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -2.9879 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.9996 -4.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7127 -1.6719 -5.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -3.0092 -3.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0077 -2.3235 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -2.3651 -2.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -2.5798 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.8905 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.1119 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 1.5677 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 2.3411 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 2.0286 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 2.7793 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 1.8280 2.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 3.7874 2.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5882 3.2265 3.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1669 4.3463 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.5221 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.0378 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9228 2.3458 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 2.8714 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 4.3114 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 1.9963 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5053 2.4931 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
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80172 1 1
41135 1 0
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55149 1 0
40134 1 6
M END
3D SDF for NP0030820 (woodwardinoside C)
Mrv1652306202100043D
177181 0 0 0 0 999 V2000
1.6361 -5.0519 -7.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -3.8890 -6.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.0178 -5.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3446 -4.5627 -5.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -4.3364 -5.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4366 -5.4732 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -2.9879 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.9996 -4.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7127 -1.6719 -5.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -3.0092 -3.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0077 -2.3235 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -2.3651 -2.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -2.5798 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.8905 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.1119 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 1.5677 -1.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4622 2.3411 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 2.0286 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 2.7793 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 1.8280 2.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 3.7874 2.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5882 3.2265 3.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1669 4.3463 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.5221 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1983 -2.6630 2.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0671 -3.7616 1.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6445 -4.0864 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -2.2520 3.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0630 -1.6869 3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8173 0.2707 5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.6995 1.5973 5.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9513 1.5820 4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5843 1.1955 3.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 1.9184 6.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5663 3.2235 7.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 1.8337 7.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0235 1.9975 9.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 0.5028 7.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6048 3.5391 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 3.7483 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -5.9215 -7.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -4.8820 -8.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -5.2411 -7.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -5.0272 -5.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8870 -3.2449 -4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -1.7902 -6.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -4.0411 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -1.5271 -3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2011 -2.8850 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.4157 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -0.6462 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -0.1129 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 1.9807 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 1.6871 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 1.1760 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6730 3.3325 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9718 1.6704 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 4.5389 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 2.4764 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 3.9883 4.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 4.6860 4.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 5.2184 3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 1.5216 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 4.0381 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 1.3062 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 4.9750 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 4.3934 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 4.7088 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 0.9757 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 2.5709 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1447 2.8146 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 2.0829 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 0.6688 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7623 -1.3882 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7520 -2.4340 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1553 -1.6089 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -0.5991 4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 0.4621 3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -0.3868 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -1.0220 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -3.7069 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 -2.8688 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -1.8495 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -0.1286 -3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 0.9737 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 2.0263 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 3.0791 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 2.1208 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 2.2586 -5.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 -0.3365 -5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 0.4367 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 0.1820 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -1.9989 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -3.8507 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 -3.3012 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -1.0798 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 -1.3616 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -1.8041 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -4.6844 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -3.4553 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -3.5933 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -3.1311 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 -1.2514 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -0.2873 3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 1.0288 5.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 2.3394 5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6889 0.8573 4.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4181 2.5699 4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 0.2466 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7344 1.2052 7.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 3.4099 7.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 2.6735 7.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 1.7772 9.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -0.3164 7.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -0.2027 7.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -2.5874 5.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -1.0773 4.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -3.1251 3.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -1.3494 5.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 5.0691 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 6.2829 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9134 5.0550 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 6.0526 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
15 16 2 0 0 0 0
19 18 2 0 0 0 0
20 22 1 0 0 0 0
45 44 1 0 0 0 0
48 50 1 0 0 0 0
50 52 1 0 0 0 0
52 43 1 0 0 0 0
43 44 1 0 0 0 0
22 82 1 0 0 0 0
45 46 1 0 0 0 0
82 84 1 0 0 0 0
50 51 1 0 0 0 0
84 18 1 0 0 0 0
52 53 1 0 0 0 0
16 17 1 0 0 0 0
48 49 1 0 0 0 0
84 85 2 0 0 0 0
46 47 1 0 0 0 0
43 42 1 0 0 0 0
82 83 1 0 0 0 0
68 69 1 0 0 0 0
6 8 1 0 0 0 0
22 23 1 0 0 0 0
4 3 1 0 0 0 0
23 25 1 0 0 0 0
9 10 1 0 0 0 0
25 26 2 0 0 0 0
68 67 1 0 0 0 0
69 72 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
76 67 1 0 0 0 0
7 6 1 0 0 0 0
67 66 1 0 0 0 0
26 27 1 0 0 0 0
74 75 1 0 0 0 0
11 12 1 0 0 0 0
69 70 1 0 0 0 0
27 28 2 0 0 0 0
76 77 1 0 0 0 0
3 9 1 0 0 0 0
72 73 1 0 0 0 0
28 30 1 0 0 0 0
70 71 1 0 0 0 0
78 58 1 0 0 0 0
3 2 1 0 0 0 0
20 21 1 0 0 0 0
34 35 1 0 0 0 0
23 24 1 0 0 0 0
13 14 1 0 0 0 0
28 29 1 0 0 0 0
78 65 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 63 1 0 0 0 0
63 65 1 0 0 0 0
9 11 1 0 0 0 0
60 61 1 0 0 0 0
65 66 1 0 0 0 0
2 1 1 0 0 0 0
63 64 1 0 0 0 0
18 17 1 0 0 0 0
78 79 1 0 0 0 0
30 32 1 0 0 0 0
61 62 1 0 0 0 0
58 57 1 0 0 0 0
38 39 1 0 0 0 0
19 20 1 0 0 0 0
32 33 1 0 0 0 0
6 5 1 0 0 0 0
30 31 1 0 0 0 0
34 33 2 0 0 0 0
38 80 1 0 0 0 0
39 40 1 0 0 0 0
40 54 1 0 0 0 0
54 56 1 0 0 0 0
56 80 1 0 0 0 0
38 37 1 0 0 0 0
11 13 1 0 0 0 0
56 57 1 0 0 0 0
45 48 1 0 0 0 0
80 81 1 0 0 0 0
34 36 1 0 0 0 0
54 55 1 0 0 0 0
13 15 1 0 0 0 0
41 42 1 0 0 0 0
36 37 1 0 0 0 0
40 41 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
6 92 1 1 0 0 0
5 91 1 0 0 0 0
4 90 1 0 0 0 0
3 89 1 1 0 0 0
9 99 1 1 0 0 0
11101 1 1 0 0 0
13103 1 1 0 0 0
15105 1 0 0 0 0
16106 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
10100 1 0 0 0 0
12102 1 0 0 0 0
14104 1 0 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 6 0 0 0
22112 1 1 0 0 0
82174 1 1 0 0 0
83175 1 0 0 0 0
83176 1 0 0 0 0
83177 1 0 0 0 0
23113 1 1 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
27119 1 0 0 0 0
30123 1 6 0 0 0
21111 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
29120 1 0 0 0 0
29121 1 0 0 0 0
29122 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
33127 1 0 0 0 0
31124 1 0 0 0 0
45138 1 6 0 0 0
48142 1 1 0 0 0
50144 1 6 0 0 0
52146 1 1 0 0 0
43137 1 6 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
51145 1 0 0 0 0
53147 1 0 0 0 0
49143 1 0 0 0 0
47141 1 0 0 0 0
69160 1 6 0 0 0
72164 1 1 0 0 0
74166 1 6 0 0 0
76168 1 1 0 0 0
67159 1 6 0 0 0
75167 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
77169 1 0 0 0 0
73165 1 0 0 0 0
71163 1 0 0 0 0
78170 1 1 0 0 0
58151 1 6 0 0 0
60152 1 6 0 0 0
63156 1 1 0 0 0
65158 1 6 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
64157 1 0 0 0 0
79171 1 0 0 0 0
62155 1 0 0 0 0
38133 1 6 0 0 0
54148 1 1 0 0 0
56150 1 6 0 0 0
80172 1 1 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
81173 1 0 0 0 0
55149 1 0 0 0 0
40134 1 6 0 0 0
M END
> <DATABASE_ID>
NP0030820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C(=C(\[H])C([H])([H])[C@@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])C([H])=C(C(=O)[C@]3([H])C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O28/c1-24(2)14-17-33(77-7)41(66)40(65)31(62)13-9-12-29-18-32(63)38(28(6)39(29)64)27(5)11-8-10-26(4)30(61)16-15-25(3)22-78-55-50(75)53(45(70)37(83-55)23-79-54-48(73)46(71)42(67)34(19-58)80-54)85-57-51(76)52(44(69)36(21-60)82-57)84-56-49(74)47(72)43(68)35(20-59)81-56/h8-11,13-15,17-18,24,27-28,30-38,40-63,65-76H,12,16,19-23H2,1-7H3/b11-8+,13-9+,17-14+,25-15-,26-10+/t27-,28+,30+,31+,32-,33+,34+,35+,36+,37+,38+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-/m0/s1
> <INCHI_KEY>
KXUPLWPZGIDPMZ-MBTGKYSWSA-N
> <FORMULA>
C57H92O28
> <MOLECULAR_WEIGHT>
1225.335
> <EXACT_MASS>
1224.577512322
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
125.27058846981404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,5R,6R)-5-[(2S,3E,5E,7R,9Z)-11-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dien-1-yl]cyclohex-2-en-1-one
> <ALOGPS_LOGP>
-0.78
> <JCHEM_LOGP>
-3.994739361666665
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.082264704796524
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675644265299441
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454517234754
> <JCHEM_POLAR_SURFACE_AREA>
464.28000000000014
> <JCHEM_REFRACTIVITY>
298.0632
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-5-[(2S,3E,5E,7R,9Z)-11-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dien-1-yl]cyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030820 (woodwardinoside C)
RDKit 3D
177181 0 0 0 0 0 0 0 0999 V2000
1.6361 -5.0519 -7.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -3.8890 -6.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.0178 -5.5166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3523 -3.7369 -5.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -4.5627 -5.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -4.3364 -5.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4366 -5.4732 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -2.9879 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 -2.9996 -4.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7127 -1.6719 -5.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -3.0092 -3.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0077 -2.3235 -3.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -2.3651 -2.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7031 -2.5798 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.8905 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.1119 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 1.5677 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 2.3411 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 2.0286 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 2.7793 1.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0021 1.8280 2.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 3.7874 2.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5882 3.2265 3.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1669 4.3463 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.5221 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.0378 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9228 2.3458 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 2.8714 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 4.3114 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 1.9963 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5053 2.4931 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 1.9657 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 0.7068 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4619 -0.3315 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3283 -1.5039 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8195 -0.4417 3.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 -1.5457 3.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 -1.4432 2.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0625 -2.1211 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -2.0705 0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4236 -2.7233 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 -1.9512 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 -1.1636 -2.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0588 -0.1873 -2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 0.5704 -3.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4831 1.5358 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 2.5473 -1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 1.3065 -3.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2024 1.8909 -5.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 0.3346 -4.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9331 1.0660 -4.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2511 -0.4721 -3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2444 -1.4314 -3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 -2.7981 1.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6411 -2.7796 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -2.1174 2.5339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3192 -2.8527 3.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -2.2162 3.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8618 -3.1773 2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 -2.6630 2.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0671 -3.7616 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -4.0864 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -2.2520 3.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0630 -1.6869 3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -1.2374 4.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2437 -1.0246 5.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 0.2707 5.9624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0943 0.2957 5.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 1.5973 5.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9513 1.5820 4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 1.1955 3.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0049 1.9184 6.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5663 3.2235 7.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 1.8337 7.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0235 1.9975 9.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 0.5028 7.4741 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7251 0.5396 8.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -1.7595 4.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5105 -0.7135 4.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5927 -2.1036 3.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2422 -1.3780 4.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0030820 (woodwardinoside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.636 -5.052 -7.603 0.00 0.00 C+0 HETATM 2 O UNK 0 1.773 -3.889 -6.793 0.00 0.00 O+0 HETATM 3 C UNK 0 1.114 -4.018 -5.517 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.352 -3.737 -5.728 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.345 -4.563 -5.354 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.833 -4.336 -5.517 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.437 -5.473 -6.345 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.229 -2.988 -6.124 0.00 0.00 C+0 HETATM 9 C UNK 0 1.817 -3.000 -4.576 0.00 0.00 C+0 HETATM 10 O UNK 0 1.713 -1.672 -5.131 0.00 0.00 O+0 HETATM 11 C UNK 0 1.274 -3.009 -3.136 0.00 0.00 C+0 HETATM 12 O UNK 0 0.008 -2.324 -3.066 0.00 0.00 O+0 HETATM 13 C UNK 0 2.237 -2.365 -2.103 0.00 0.00 C+0 HETATM 14 O UNK 0 1.703 -2.580 -0.789 0.00 0.00 O+0 HETATM 15 C UNK 0 2.493 -0.891 -2.290 0.00 0.00 C+0 HETATM 16 C UNK 0 1.943 0.112 -1.583 0.00 0.00 C+0 HETATM 17 C UNK 0 2.223 1.568 -1.836 0.00 0.00 C+0 HETATM 18 C UNK 0 2.462 2.341 -0.567 0.00 0.00 C+0 HETATM 19 C UNK 0 3.429 2.029 0.313 0.00 0.00 C+0 HETATM 20 C UNK 0 3.741 2.779 1.560 0.00 0.00 C+0 HETATM 21 O UNK 0 4.002 1.828 2.578 0.00 0.00 O+0 HETATM 22 C UNK 0 2.660 3.787 2.010 0.00 0.00 C+0 HETATM 23 C UNK 0 1.588 3.227 3.013 0.00 0.00 C+0 HETATM 24 C UNK 0 1.167 4.346 3.988 0.00 0.00 C+0 HETATM 25 C UNK 0 0.413 2.522 2.360 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.821 3.038 2.221 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.923 2.346 1.594 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.134 2.871 1.310 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.530 4.311 1.532 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.213 1.996 0.688 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.505 2.493 -0.616 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.501 1.966 1.535 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.306 0.707 1.317 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.462 -0.332 2.167 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.328 -1.504 1.782 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.819 -0.442 3.530 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.917 -1.546 3.639 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.788 -1.443 2.764 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.063 -2.121 1.542 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.971 -2.071 0.608 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.424 -2.723 -0.705 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.472 -1.951 -1.308 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.015 -1.164 -2.412 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.059 -0.187 -2.012 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.564 0.570 -3.134 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.483 1.536 -2.629 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.014 2.547 -1.772 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.694 1.307 -3.875 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.202 1.891 -5.088 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.822 0.335 -4.230 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.933 1.066 -4.773 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.251 -0.472 -3.010 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.244 -1.431 -3.412 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.766 -2.798 1.213 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.641 -2.780 0.336 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.390 -2.117 2.534 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.319 -2.853 3.143 0.00 0.00 O+0 HETATM 58 C UNK 0 0.957 -2.216 3.027 0.00 0.00 C+0 HETATM 59 O UNK 0 1.862 -3.177 2.490 0.00 0.00 O+0 HETATM 60 C UNK 0 3.198 -2.663 2.362 0.00 0.00 C+0 HETATM 61 C UNK 0 4.067 -3.762 1.726 0.00 0.00 C+0 HETATM 62 O UNK 0 3.644 -4.086 0.400 0.00 0.00 O+0 HETATM 63 C UNK 0 3.753 -2.252 3.734 0.00 0.00 C+0 HETATM 64 O UNK 0 5.063 -1.687 3.589 0.00 0.00 O+0 HETATM 65 C UNK 0 2.812 -1.237 4.407 0.00 0.00 C+0 HETATM 66 O UNK 0 3.244 -1.025 5.772 0.00 0.00 O+0 HETATM 67 C UNK 0 3.817 0.271 5.962 0.00 0.00 C+0 HETATM 68 O UNK 0 5.094 0.296 5.328 0.00 0.00 O+0 HETATM 69 C UNK 0 5.699 1.597 5.421 0.00 0.00 C+0 HETATM 70 C UNK 0 6.951 1.582 4.540 0.00 0.00 C+0 HETATM 71 O UNK 0 6.584 1.196 3.204 0.00 0.00 O+0 HETATM 72 C UNK 0 6.005 1.918 6.887 0.00 0.00 C+0 HETATM 73 O UNK 0 6.566 3.224 7.022 0.00 0.00 O+0 HETATM 74 C UNK 0 4.709 1.834 7.705 0.00 0.00 C+0 HETATM 75 O UNK 0 5.024 1.998 9.096 0.00 0.00 O+0 HETATM 76 C UNK 0 3.988 0.503 7.474 0.00 0.00 C+0 HETATM 77 O UNK 0 2.725 0.540 8.154 0.00 0.00 O+0 HETATM 78 C UNK 0 1.375 -1.760 4.435 0.00 0.00 C+0 HETATM 79 O UNK 0 0.510 -0.714 4.916 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.593 -2.104 3.479 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.242 -1.378 4.675 0.00 0.00 O+0 HETATM 82 C UNK 0 2.043 4.517 0.789 0.00 0.00 C+0 HETATM 83 C UNK 0 3.008 5.531 0.169 0.00 0.00 C+0 HETATM 84 C UNK 0 1.605 3.539 -0.303 0.00 0.00 C+0 HETATM 85 O UNK 0 0.603 3.748 -0.990 0.00 0.00 O+0 HETATM 86 H UNK 0 2.071 -5.922 -7.102 0.00 0.00 H+0 HETATM 87 H UNK 0 2.181 -4.882 -8.536 0.00 0.00 H+0 HETATM 88 H UNK 0 0.587 -5.241 -7.847 0.00 0.00 H+0 HETATM 89 H UNK 0 1.278 -5.027 -5.118 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.577 -2.792 -6.216 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.082 -5.496 -4.855 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.271 -4.383 -4.512 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.034 -5.483 -7.364 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.525 -5.369 -6.413 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.227 -6.448 -5.891 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.319 -2.879 -6.138 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.824 -2.156 -5.538 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.871 -2.887 -7.154 0.00 0.00 H+0 HETATM 99 H UNK 0 2.887 -3.245 -4.564 0.00 0.00 H+0 HETATM 100 H UNK 0 1.892 -1.790 -6.088 0.00 0.00 H+0 HETATM 101 H UNK 0 1.085 -4.041 -2.816 0.00 0.00 H+0 HETATM 102 H UNK 0 0.138 -1.527 -3.622 0.00 0.00 H+0 HETATM 103 H UNK 0 3.201 -2.885 -2.133 0.00 0.00 H+0 HETATM 104 H UNK 0 0.735 -2.416 -0.884 0.00 0.00 H+0 HETATM 105 H UNK 0 3.182 -0.646 -3.098 0.00 0.00 H+0 HETATM 106 H UNK 0 1.225 -0.113 -0.797 0.00 0.00 H+0 HETATM 107 H UNK 0 1.382 1.981 -2.400 0.00 0.00 H+0 HETATM 108 H UNK 0 3.100 1.687 -2.486 0.00 0.00 H+0 HETATM 109 H UNK 0 4.072 1.176 0.101 0.00 0.00 H+0 HETATM 110 H UNK 0 4.673 3.333 1.386 0.00 0.00 H+0 HETATM 111 H UNK 0 4.972 1.670 2.572 0.00 0.00 H+0 HETATM 112 H UNK 0 3.216 4.539 2.591 0.00 0.00 H+0 HETATM 113 H UNK 0 2.056 2.476 3.662 0.00 0.00 H+0 HETATM 114 H UNK 0 0.416 3.988 4.701 0.00 0.00 H+0 HETATM 115 H UNK 0 2.029 4.686 4.573 0.00 0.00 H+0 HETATM 116 H UNK 0 0.760 5.218 3.466 0.00 0.00 H+0 HETATM 117 H UNK 0 0.622 1.522 1.986 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.021 4.038 2.590 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.732 1.306 1.333 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.680 4.975 1.704 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.201 4.393 2.393 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.049 4.709 0.654 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.840 0.976 0.556 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.632 2.571 -1.064 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.145 2.815 1.271 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.259 2.083 2.595 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.799 0.669 0.346 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.762 -1.388 0.784 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.752 -2.434 1.784 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.155 -1.609 2.492 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.607 -0.599 4.276 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.292 0.462 3.845 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.557 -0.387 2.577 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.724 -1.022 0.410 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.857 -3.707 -0.491 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.591 -2.869 -1.402 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.576 -1.849 -3.149 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.068 -0.129 -3.821 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.754 0.974 -2.042 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.976 2.026 -3.466 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.238 3.079 -1.479 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.103 2.121 -3.267 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.998 2.259 -5.525 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.501 -0.337 -5.036 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.682 0.437 -4.755 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.729 0.182 -2.270 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.368 -1.999 -2.624 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.014 -3.851 1.401 0.00 0.00 H+0 HETATM 149 H UNK 0 0.055 -3.301 0.796 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.077 -1.080 2.356 0.00 0.00 H+0 HETATM 151 H UNK 0 0.917 -1.362 2.340 0.00 0.00 H+0 HETATM 152 H UNK 0 3.178 -1.804 1.678 0.00 0.00 H+0 HETATM 153 H UNK 0 4.006 -4.684 2.313 0.00 0.00 H+0 HETATM 154 H UNK 0 5.115 -3.455 1.666 0.00 0.00 H+0 HETATM 155 H UNK 0 2.815 -3.593 0.218 0.00 0.00 H+0 HETATM 156 H UNK 0 3.852 -3.131 4.383 0.00 0.00 H+0 HETATM 157 H UNK 0 5.249 -1.251 4.449 0.00 0.00 H+0 HETATM 158 H UNK 0 2.838 -0.287 3.858 0.00 0.00 H+0 HETATM 159 H UNK 0 3.144 1.029 5.541 0.00 0.00 H+0 HETATM 160 H UNK 0 5.008 2.339 5.001 0.00 0.00 H+0 HETATM 161 H UNK 0 7.689 0.857 4.900 0.00 0.00 H+0 HETATM 162 H UNK 0 7.418 2.570 4.491 0.00 0.00 H+0 HETATM 163 H UNK 0 6.340 0.247 3.264 0.00 0.00 H+0 HETATM 164 H UNK 0 6.734 1.205 7.291 0.00 0.00 H+0 HETATM 165 H UNK 0 6.556 3.410 7.984 0.00 0.00 H+0 HETATM 166 H UNK 0 4.049 2.674 7.452 0.00 0.00 H+0 HETATM 167 H UNK 0 4.196 1.777 9.572 0.00 0.00 H+0 HETATM 168 H UNK 0 4.561 -0.316 7.926 0.00 0.00 H+0 HETATM 169 H UNK 0 2.202 -0.203 7.787 0.00 0.00 H+0 HETATM 170 H UNK 0 1.292 -2.587 5.151 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.405 -1.077 4.921 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.840 -3.125 3.793 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.068 -1.349 5.200 0.00 0.00 H+0 HETATM 174 H UNK 0 1.152 5.069 1.112 0.00 0.00 H+0 HETATM 175 H UNK 0 3.307 6.283 0.906 0.00 0.00 H+0 HETATM 176 H UNK 0 3.913 5.055 -0.221 0.00 0.00 H+0 HETATM 177 H UNK 0 2.531 6.053 -0.669 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 1 CONECT 3 4 9 2 89 CONECT 4 5 3 90 CONECT 5 4 6 91 CONECT 6 8 7 5 92 CONECT 7 6 93 94 95 CONECT 8 6 96 97 98 CONECT 9 10 3 11 99 CONECT 10 9 100 CONECT 11 12 9 13 101 CONECT 12 11 102 CONECT 13 14 11 15 103 CONECT 14 13 104 CONECT 15 16 13 105 CONECT 16 15 17 106 CONECT 17 16 18 107 108 CONECT 18 19 84 17 CONECT 19 18 20 109 CONECT 20 22 21 19 110 CONECT 21 20 111 CONECT 22 20 82 23 112 CONECT 23 22 25 24 113 CONECT 24 23 114 115 116 CONECT 25 23 26 117 CONECT 26 25 27 118 CONECT 27 26 28 119 CONECT 28 27 30 29 CONECT 29 28 120 121 122 CONECT 30 28 32 31 123 CONECT 31 30 124 CONECT 32 30 33 125 126 CONECT 33 32 34 127 CONECT 34 35 33 36 CONECT 35 34 128 129 130 CONECT 36 34 37 131 132 CONECT 37 38 36 CONECT 38 39 80 37 133 CONECT 39 38 40 CONECT 40 39 54 41 134 CONECT 41 42 40 135 136 CONECT 42 43 41 CONECT 43 52 44 42 137 CONECT 44 45 43 CONECT 45 44 46 48 138 CONECT 46 45 47 139 140 CONECT 47 46 141 CONECT 48 50 49 45 142 CONECT 49 48 143 CONECT 50 48 52 51 144 CONECT 51 50 145 CONECT 52 50 43 53 146 CONECT 53 52 147 CONECT 54 40 56 55 148 CONECT 55 54 149 CONECT 56 54 80 57 150 CONECT 57 58 56 CONECT 58 78 59 57 151 CONECT 59 58 60 CONECT 60 59 63 61 152 CONECT 61 60 62 153 154 CONECT 62 61 155 CONECT 63 60 65 64 156 CONECT 64 63 157 CONECT 65 78 63 66 158 CONECT 66 67 65 CONECT 67 68 76 66 159 CONECT 68 69 67 CONECT 69 68 72 70 160 CONECT 70 69 71 161 162 CONECT 71 70 163 CONECT 72 69 74 73 164 CONECT 73 72 165 CONECT 74 72 76 75 166 CONECT 75 74 167 CONECT 76 74 67 77 168 CONECT 77 76 169 CONECT 78 58 65 79 170 CONECT 79 78 171 CONECT 80 38 56 81 172 CONECT 81 80 173 CONECT 82 22 84 83 174 CONECT 83 82 175 176 177 CONECT 84 82 18 85 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 4 CONECT 91 5 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 10 CONECT 101 11 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 16 CONECT 107 17 CONECT 108 17 CONECT 109 19 CONECT 110 20 CONECT 111 21 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 33 CONECT 128 35 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 38 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 43 CONECT 138 45 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 48 CONECT 143 49 CONECT 144 50 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 54 CONECT 149 55 CONECT 150 56 CONECT 151 58 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 67 CONECT 160 69 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 75 CONECT 168 76 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 83 CONECT 177 83 MASTER 0 0 0 0 0 0 0 0 177 0 362 0 END SMILES for NP0030820 (woodwardinoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C(=C(\[H])C([H])([H])[C@@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])C([H])=C(C(=O)[C@]3([H])C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030820 (woodwardinoside C)InChI=1S/C57H92O28/c1-24(2)14-17-33(77-7)41(66)40(65)31(62)13-9-12-29-18-32(63)38(28(6)39(29)64)27(5)11-8-10-26(4)30(61)16-15-25(3)22-78-55-50(75)53(45(70)37(83-55)23-79-54-48(73)46(71)42(67)34(19-58)80-54)85-57-51(76)52(44(69)36(21-60)82-57)84-56-49(74)47(72)43(68)35(20-59)81-56/h8-11,13-15,17-18,24,27-28,30-38,40-63,65-76H,12,16,19-23H2,1-7H3/b11-8+,13-9+,17-14+,25-15-,26-10+/t27-,28+,30+,31+,32-,33+,34+,35+,36+,37+,38+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-/m0/s1 3D Structure for NP0030820 (woodwardinoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1225.3350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1224.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R,5R,6R)-5-[(2S,3E,5E,7R,9Z)-11-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dien-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R,5R,6R)-5-[(2S,3E,5E,7R,9Z)-11-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-6,10-dimethylundeca-3,5,9-trien-2-yl]-4-hydroxy-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dien-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C(=C(\[H])C([H])([H])[C@@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O[H])C([H])=C(C(=O)[C@]3([H])C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92O28/c1-24(2)14-17-33(77-7)41(66)40(65)31(62)13-9-12-29-18-32(63)38(28(6)39(29)64)27(5)11-8-10-26(4)30(61)16-15-25(3)22-78-55-50(75)53(45(70)37(83-55)23-79-54-48(73)46(71)42(67)34(19-58)80-54)85-57-51(76)52(44(69)36(21-60)82-57)84-56-49(74)47(72)43(68)35(20-59)81-56/h8-11,13-15,17-18,24,27-28,30-38,40-63,65-76H,12,16,19-23H2,1-7H3/b11-8+,13-9+,17-14+,25-15-,26-10+/t27-,28+,30+,31+,32-,33+,34+,35+,36+,37+,38+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KXUPLWPZGIDPMZ-MBTGKYSWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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