Showing NP-Card for antonioside B (NP0039243)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:43:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | antonioside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | antonioside B is found in Antonia ovata. antonioside B was first documented in 2010 (Magid, A. A. et al.). Based on a literature review very few articles have been published on Antonioside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039243 (antonioside B)
Mrv1652306202123433D
176184 0 0 0 0 999 V2000
-12.0368 -2.1392 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1052 -1.2460 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2231 0.0800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3527 0.9500 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1856 0.8309 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2346 2.0400 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 0.0174 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1601 0.5950 2.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9451 -0.3794 3.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8175 0.0464 4.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5544 -1.0966 5.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 1.2932 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.3107 3.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7092 1.2891 2.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3676 1.5107 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.5205 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 2.9035 1.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6971 1.9492 0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3695 2.4638 -0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5549 3.8344 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 2.6432 0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1494 2.7929 0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5461 1.6348 -0.8647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8623 1.8357 -1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 1.6218 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0735 2.3897 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 2.1327 -2.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7064 2.9693 -3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 2.6123 -4.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.2562 -2.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 0.6376 -2.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5843 0.3257 -3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 -0.2345 -1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3007 -1.6175 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.4495 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5361 -1.9679 -2.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7372 -2.6984 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9137 -2.0146 -2.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1630 -2.5772 -2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -4.1441 -2.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7431 -4.9200 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3791 -4.7686 -1.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1691 -6.0910 -2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1067 -3.9229 -1.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1430 -4.5687 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -4.3483 -1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3064 -3.2081 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -2.9451 -0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0724 -4.0780 -0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6865 -3.8058 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -5.3624 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7542 -6.4837 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -5.6097 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3535 -6.7359 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 0.1315 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8381 -0.0774 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.9931 1.7602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 -0.5905 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.5188 2.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4341 -1.1063 2.5925 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8612 -1.3762 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -1.5452 4.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 -2.4891 4.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 -1.9247 4.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4185 -1.8375 5.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 -1.0048 3.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0720 -1.4521 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 1.4632 -2.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9166 0.1536 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 2.5916 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.3271 -1.4609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0125 1.0258 -2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2766 0.4997 -1.8086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8600 1.4055 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5763 2.5902 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 0.5892 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 -0.6402 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 0.0829 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8630 -1.1402 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.2147 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3054 -1.4630 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8813 0.9375 1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2006 2.1762 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7401 3.2695 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -2.9043 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8780 -1.6169 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4875 -2.6455 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 -1.7804 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1417 0.3989 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9800 1.7113 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8236 1.4569 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 1.5088 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -1.3902 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 -0.4732 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.3170 5.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -2.0187 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -0.8364 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 1.5793 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 1.1005 5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 2.1618 4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 0.6989 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -0.6494 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 2.2506 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 3.1482 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.9257 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.9431 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.0712 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 3.7501 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 4.4776 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 4.4186 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 1.7773 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 3.5173 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.8449 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 3.7514 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.7069 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 2.0071 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 2.4899 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 4.6539 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.3812 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 -0.6274 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -0.1138 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 -2.3659 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9467 -2.6845 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 -0.9470 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -2.0877 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0558 -3.5527 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -4.1714 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4641 -5.8504 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -4.9120 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -6.3918 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -3.9857 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -4.1874 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.0034 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -2.7944 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -4.2171 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.0103 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -5.3122 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -6.1934 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -5.8865 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -7.4368 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.5082 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.9824 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.5141 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -0.0335 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.6624 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -0.9862 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.5614 4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -2.5766 5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -2.9737 3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -1.9251 5.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.0094 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -0.8650 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 0.1114 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.0567 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -0.7229 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 2.5062 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.5500 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 3.5874 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 0.4182 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.8954 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.2483 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 0.3327 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.4892 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.2670 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.1966 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 2.2436 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -1.3015 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.3480 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -1.2790 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 0.8127 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6426 -0.9075 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -0.3964 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -2.0385 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 1.9196 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 2.5591 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 3.1483 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
15 76 1 0 0 0 0
76 77 1 1 0 0 0
19 18 1 0 0 0 0
74 75 1 6 0 0 0
15 14 1 0 0 0 0
76 78 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
71 19 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 17 1 0 0 0 0
14 82 1 0 0 0 0
74 76 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
82 83 1 6 0 0 0
71 68 1 0 0 0 0
14 13 1 0 0 0 0
82 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
10 11 1 1 0 0 0
23 68 1 0 0 0 0
10 12 1 0 0 0 0
73 74 1 0 0 0 0
37 36 1 0 0 0 0
80 81 1 0 0 0 0
83 84 1 0 0 0 0
36 35 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
40 41 1 0 0 0 0
5 6 2 0 0 0 0
42 43 1 0 0 0 0
5 3 1 0 0 0 0
44 45 1 0 0 0 0
3 4 1 0 0 0 0
25 55 1 0 0 0 0
3 2 2 0 0 0 0
55 33 1 0 0 0 0
2 1 1 0 0 0 0
33 31 1 0 0 0 0
28 30 1 0 0 0 0
31 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
55 56 1 0 0 0 0
46 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
28 29 2 0 0 0 0
38 39 1 0 0 0 0
35 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
23 24 1 0 0 0 0
68 69 1 6 0 0 0
18 74 1 0 0 0 0
57 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 70 1 0 0 0 0
60 61 1 0 0 0 0
19 20 1 6 0 0 0
78 79 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
46 45 1 0 0 0 0
59 60 1 0 0 0 0
57 56 1 0 0 0 0
35122 1 1 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
42129 1 1 0 0 0
43130 1 0 0 0 0
44131 1 6 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
37123 1 1 0 0 0
39126 1 0 0 0 0
25116 1 1 0 0 0
31119 1 6 0 0 0
32120 1 0 0 0 0
33121 1 1 0 0 0
55141 1 6 0 0 0
27117 1 1 0 0 0
84176 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
18107 1 1 0 0 0
16104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
77169 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
75166 1 0 0 0 0
71159 1 1 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
23115 1 1 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
70158 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
78170 1 6 0 0 0
80172 1 6 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
14103 1 1 0 0 0
8 92 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
81173 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
2 88 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
30118 1 0 0 0 0
46132 1 6 0 0 0
49135 1 1 0 0 0
50136 1 0 0 0 0
51137 1 6 0 0 0
52138 1 0 0 0 0
53139 1 1 0 0 0
54140 1 0 0 0 0
48133 1 0 0 0 0
48134 1 0 0 0 0
57142 1 6 0 0 0
62147 1 1 0 0 0
63148 1 0 0 0 0
64149 1 6 0 0 0
65150 1 0 0 0 0
66151 1 1 0 0 0
67152 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
59143 1 6 0 0 0
61146 1 0 0 0 0
79171 1 0 0 0 0
M END
3D MOL for NP0039243 (antonioside B)
RDKit 3D
176184 0 0 0 0 0 0 0 0999 V2000
-12.0368 -2.1392 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1052 -1.2460 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2231 0.0800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3527 0.9500 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1856 0.8309 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2346 2.0400 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 0.0174 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1601 0.5950 2.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9451 -0.3794 3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 0.0464 4.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5544 -1.0966 5.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 1.2932 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.3107 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 1.2891 2.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3676 1.5107 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.5205 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 2.9035 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 1.9492 0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3695 2.4638 -0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5549 3.8344 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 2.6432 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 2.7929 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5461 1.6348 -0.8647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8623 1.8357 -1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 1.6218 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0735 2.3897 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 2.1327 -2.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7064 2.9693 -3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 2.6123 -4.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.2562 -2.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 0.6376 -2.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5843 0.3257 -3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 -0.2345 -1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3007 -1.6175 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.4495 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5361 -1.9679 -2.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7372 -2.6984 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9137 -2.0146 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1630 -2.5772 -2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -4.1441 -2.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7431 -4.9200 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3791 -4.7686 -1.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1691 -6.0910 -2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1067 -3.9229 -1.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1430 -4.5687 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -4.3483 -1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3064 -3.2081 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -2.9451 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -4.0780 -0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6865 -3.8058 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -5.3624 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7542 -6.4837 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -5.6097 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3535 -6.7359 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 0.1315 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8381 -0.0774 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.9931 1.7602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 -0.5905 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.5188 2.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4341 -1.1063 2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 -1.3762 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -1.5452 4.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 -2.4891 4.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 -1.9247 4.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4185 -1.8375 5.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 -1.0048 3.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0720 -1.4521 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 1.4632 -2.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9166 0.1536 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 2.5916 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.3271 -1.4609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0125 1.0258 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 0.4997 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 1.4055 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5763 2.5902 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 0.5892 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 -0.6402 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 0.0829 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8630 -1.1402 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.2147 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3054 -1.4630 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8813 0.9375 1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2006 2.1762 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7401 3.2695 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -2.9043 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8780 -1.6169 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4875 -2.6455 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 -1.7804 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1417 0.3989 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9800 1.7113 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8236 1.4569 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 1.5088 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -1.3902 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 -0.4732 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.3170 5.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -2.0187 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -0.8364 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 1.5793 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 1.1005 5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 2.1618 4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 0.6989 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -0.6494 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 2.2506 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 3.1482 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.9257 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.9431 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.0712 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 3.7501 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 4.4776 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 4.4186 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 1.7773 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 3.5173 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.8449 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 3.7514 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.7069 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 2.0071 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 2.4899 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 4.6539 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.3812 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 -0.6274 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -0.1138 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 -2.3659 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9467 -2.6845 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 -0.9470 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -2.0877 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0558 -3.5527 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -4.1714 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4641 -5.8504 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -4.9120 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -6.3918 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -3.9857 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -4.1874 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.0034 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -2.7944 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -4.2171 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.0103 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -5.3122 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -6.1934 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -5.8865 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -7.4368 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.5082 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.9824 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.5141 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -0.0335 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.6624 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -0.9862 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.5614 4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -2.5766 5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -2.9737 3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -1.9251 5.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.0094 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -0.8650 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 0.1114 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.0567 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -0.7229 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 2.5062 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.5500 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 3.5874 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 0.4182 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.8954 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.2483 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 0.3327 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.4892 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.2670 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.1966 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 2.2436 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -1.3015 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.3480 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -1.2790 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 0.8127 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6426 -0.9075 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -0.3964 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -2.0385 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 1.9196 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 2.5591 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 3.1483 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
15 76 1 0
76 77 1 1
19 18 1 0
74 75 1 6
15 14 1 0
76 78 1 0
78 80 1 0
80 82 1 0
71 19 1 0
71 72 1 0
72 73 1 0
18 17 1 0
14 82 1 0
74 76 1 0
15 16 2 0
16 17 1 0
82 83 1 6
71 68 1 0
14 13 1 0
82 8 1 0
8 9 1 0
9 10 1 0
10 13 1 0
19 21 1 0
21 22 1 0
22 23 1 0
10 11 1 1
23 68 1 0
10 12 1 0
73 74 1 0
37 36 1 0
80 81 1 0
83 84 1 0
36 35 1 0
8 7 1 0
7 5 1 0
40 41 1 0
5 6 2 0
42 43 1 0
5 3 1 0
44 45 1 0
3 4 1 0
25 55 1 0
3 2 2 0
55 33 1 0
2 1 1 0
33 31 1 0
28 30 1 0
31 27 1 0
27 26 1 0
26 25 1 0
31 32 1 0
33 34 1 0
55 56 1 0
46 53 1 0
53 51 1 0
51 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
49 50 1 0
51 52 1 0
53 54 1 0
28 29 2 0
38 39 1 0
35 44 1 0
44 42 1 0
42 40 1 0
40 37 1 0
23 24 1 0
68 69 1 6
18 74 1 0
57 66 1 0
66 64 1 0
64 62 1 0
62 59 1 0
59 58 1 0
58 57 1 0
62 63 1 0
64 65 1 0
66 67 1 0
68 70 1 0
60 61 1 0
19 20 1 6
78 79 1 0
37 38 1 0
35 34 1 0
27 28 1 0
25 24 1 0
46 45 1 0
59 60 1 0
57 56 1 0
35122 1 1
40127 1 6
41128 1 0
42129 1 1
43130 1 0
44131 1 6
38124 1 0
38125 1 0
37123 1 1
39126 1 0
25116 1 1
31119 1 6
32120 1 0
33121 1 1
55141 1 6
27117 1 1
84176 1 0
72160 1 0
72161 1 0
73162 1 0
73163 1 0
18107 1 1
16104 1 0
17105 1 0
17106 1 0
77167 1 0
77168 1 0
77169 1 0
75164 1 0
75165 1 0
75166 1 0
71159 1 1
21111 1 0
21112 1 0
22113 1 0
22114 1 0
23115 1 1
69153 1 0
69154 1 0
69155 1 0
70156 1 0
70157 1 0
70158 1 0
20108 1 0
20109 1 0
20110 1 0
78170 1 6
80172 1 6
83174 1 0
83175 1 0
14103 1 1
8 92 1 1
9 93 1 0
9 94 1 0
13101 1 0
13102 1 0
11 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
12100 1 0
81173 1 0
4 89 1 0
4 90 1 0
4 91 1 0
2 88 1 0
1 85 1 0
1 86 1 0
1 87 1 0
30118 1 0
46132 1 6
49135 1 1
50136 1 0
51137 1 6
52138 1 0
53139 1 1
54140 1 0
48133 1 0
48134 1 0
57142 1 6
62147 1 1
63148 1 0
64149 1 6
65150 1 0
66151 1 1
67152 1 0
60144 1 0
60145 1 0
59143 1 6
61146 1 0
79171 1 0
M END
3D SDF for NP0039243 (antonioside B)
Mrv1652306202123433D
176184 0 0 0 0 999 V2000
-12.0368 -2.1392 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1052 -1.2460 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2231 0.0800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3527 0.9500 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1856 0.8309 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2346 2.0400 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 0.0174 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1601 0.5950 2.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9451 -0.3794 3.1967 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8175 0.0464 4.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5544 -1.0966 5.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 1.2932 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.3107 3.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7092 1.2891 2.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3676 1.5107 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.5205 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 2.9035 1.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6971 1.9492 0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3695 2.4638 -0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5549 3.8344 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 2.6432 0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1494 2.7929 0.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5461 1.6348 -0.8647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8623 1.8357 -1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 1.6218 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0735 2.3897 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 2.1327 -2.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7064 2.9693 -3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 2.6123 -4.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.2562 -2.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 0.6376 -2.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5843 0.3257 -3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 -0.2345 -1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3007 -1.6175 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.4495 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5361 -1.9679 -2.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7372 -2.6984 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9137 -2.0146 -2.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1630 -2.5772 -2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -4.1441 -2.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7431 -4.9200 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3791 -4.7686 -1.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1691 -6.0910 -2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1067 -3.9229 -1.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1430 -4.5687 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -4.3483 -1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3064 -3.2081 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -2.9451 -0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0724 -4.0780 -0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6865 -3.8058 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -5.3624 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7542 -6.4837 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -5.6097 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3535 -6.7359 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 0.1315 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8381 -0.0774 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.9931 1.7602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 -0.5905 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.5188 2.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4341 -1.1063 2.5925 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8612 -1.3762 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -1.5452 4.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 -2.4891 4.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 -1.9247 4.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4185 -1.8375 5.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 -1.0048 3.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0720 -1.4521 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 1.4632 -2.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9166 0.1536 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 2.5916 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.3271 -1.4609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0125 1.0258 -2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2766 0.4997 -1.8086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8600 1.4055 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5763 2.5902 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 0.5892 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 -0.6402 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 0.0829 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8630 -1.1402 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.2147 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3054 -1.4630 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8813 0.9375 1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2006 2.1762 0.2965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7401 3.2695 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -2.9043 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8780 -1.6169 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4875 -2.6455 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 -1.7804 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1417 0.3989 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9800 1.7113 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8236 1.4569 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 1.5088 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -1.3902 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 -0.4732 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.3170 5.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -2.0187 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -0.8364 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 1.5793 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 1.1005 5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 2.1618 4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 0.6989 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -0.6494 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 2.2506 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 3.1482 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.9257 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.9431 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.0712 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 3.7501 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 4.4776 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 4.4186 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 1.7773 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 3.5173 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.8449 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 3.7514 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.7069 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 2.0071 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 2.4899 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 4.6539 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.3812 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 -0.6274 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -0.1138 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 -2.3659 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9467 -2.6845 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 -0.9470 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -2.0877 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0558 -3.5527 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -4.1714 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4641 -5.8504 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -4.9120 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -6.3918 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -3.9857 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -4.1874 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.0034 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -2.7944 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -4.2171 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.0103 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -5.3122 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -6.1934 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -5.8865 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -7.4368 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.5082 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.9824 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.5141 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -0.0335 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.6624 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -0.9862 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.5614 4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -2.5766 5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -2.9737 3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -1.9251 5.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.0094 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -0.8650 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 0.1114 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.0567 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -0.7229 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 2.5062 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.5500 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 3.5874 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 0.4182 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.8954 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.2483 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 0.3327 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.4892 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.2670 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.1966 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 2.2436 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -1.3015 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.3480 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -1.2790 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 0.8127 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6426 -0.9075 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -0.3964 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -2.0385 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 1.9196 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 2.5591 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 3.1483 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
15 76 1 0 0 0 0
76 77 1 1 0 0 0
19 18 1 0 0 0 0
74 75 1 6 0 0 0
15 14 1 0 0 0 0
76 78 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
71 19 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
18 17 1 0 0 0 0
14 82 1 0 0 0 0
74 76 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
82 83 1 6 0 0 0
71 68 1 0 0 0 0
14 13 1 0 0 0 0
82 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
10 11 1 1 0 0 0
23 68 1 0 0 0 0
10 12 1 0 0 0 0
73 74 1 0 0 0 0
37 36 1 0 0 0 0
80 81 1 0 0 0 0
83 84 1 0 0 0 0
36 35 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
40 41 1 0 0 0 0
5 6 2 0 0 0 0
42 43 1 0 0 0 0
5 3 1 0 0 0 0
44 45 1 0 0 0 0
3 4 1 0 0 0 0
25 55 1 0 0 0 0
3 2 2 0 0 0 0
55 33 1 0 0 0 0
2 1 1 0 0 0 0
33 31 1 0 0 0 0
28 30 1 0 0 0 0
31 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
55 56 1 0 0 0 0
46 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
28 29 2 0 0 0 0
38 39 1 0 0 0 0
35 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
23 24 1 0 0 0 0
68 69 1 6 0 0 0
18 74 1 0 0 0 0
57 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 59 1 0 0 0 0
59 58 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 70 1 0 0 0 0
60 61 1 0 0 0 0
19 20 1 6 0 0 0
78 79 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
46 45 1 0 0 0 0
59 60 1 0 0 0 0
57 56 1 0 0 0 0
35122 1 1 0 0 0
40127 1 6 0 0 0
41128 1 0 0 0 0
42129 1 1 0 0 0
43130 1 0 0 0 0
44131 1 6 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
37123 1 1 0 0 0
39126 1 0 0 0 0
25116 1 1 0 0 0
31119 1 6 0 0 0
32120 1 0 0 0 0
33121 1 1 0 0 0
55141 1 6 0 0 0
27117 1 1 0 0 0
84176 1 0 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
18107 1 1 0 0 0
16104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
77169 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
75166 1 0 0 0 0
71159 1 1 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
23115 1 1 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
70158 1 0 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
78170 1 6 0 0 0
80172 1 6 0 0 0
83174 1 0 0 0 0
83175 1 0 0 0 0
14103 1 1 0 0 0
8 92 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
81173 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
2 88 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
30118 1 0 0 0 0
46132 1 6 0 0 0
49135 1 1 0 0 0
50136 1 0 0 0 0
51137 1 6 0 0 0
52138 1 0 0 0 0
53139 1 1 0 0 0
54140 1 0 0 0 0
48133 1 0 0 0 0
48134 1 0 0 0 0
57142 1 6 0 0 0
62147 1 1 0 0 0
63148 1 0 0 0 0
64149 1 6 0 0 0
65150 1 0 0 0 0
66151 1 1 0 0 0
67152 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
59143 1 6 0 0 0
61146 1 0 0 0 0
79171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039243
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(84-50-39(69)36(66)34(64)27(19-59)77-50)41(40(70)42(82-52)47(73)74)81-51-43(37(67)35(65)28(20-60)78-51)83-49-38(68)33(63)26(62)21-76-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/b23-10+/t25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,49-,50-,51-,52+,55-,56+,57-,58+/m0/s1
> <INCHI_KEY>
LRQPQXGEUCTAAD-WHPXJOGESA-N
> <FORMULA>
C58H92O26
> <MOLECULAR_WEIGHT>
1205.348
> <EXACT_MASS>
1204.587683082
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
126.069966120904
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.74
> <JCHEM_LOGP>
-1.1780444713333318
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910782853172512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840087659
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67268797928607
> <JCHEM_POLAR_SURFACE_AREA>
420.66000000000014
> <JCHEM_REFRACTIVITY>
285.3084
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039243 (antonioside B)
RDKit 3D
176184 0 0 0 0 0 0 0 0999 V2000
-12.0368 -2.1392 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1052 -1.2460 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2231 0.0800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3527 0.9500 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1856 0.8309 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2346 2.0400 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1928 0.0174 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1601 0.5950 2.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9451 -0.3794 3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 0.0464 4.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5544 -1.0966 5.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2209 1.2932 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.3107 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 1.2891 2.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3676 1.5107 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.5205 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 2.9035 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 1.9492 0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3695 2.4638 -0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5549 3.8344 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 2.6432 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 2.7929 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5461 1.6348 -0.8647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8623 1.8357 -1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 1.6218 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0735 2.3897 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 2.1327 -2.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7064 2.9693 -3.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 2.6123 -4.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 4.2562 -2.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 0.6376 -2.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5843 0.3257 -3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 -0.2345 -1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3007 -1.6175 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.4495 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5361 -1.9679 -2.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7372 -2.6984 -1.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9137 -2.0146 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1630 -2.5772 -2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 -4.1441 -2.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7431 -4.9200 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3791 -4.7686 -1.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1691 -6.0910 -2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1067 -3.9229 -1.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1430 -4.5687 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -4.3483 -1.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3064 -3.2081 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -2.9451 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -4.0780 -0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6865 -3.8058 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -5.3624 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7542 -6.4837 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -5.6097 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3535 -6.7359 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 0.1315 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8381 -0.0774 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.9931 1.7602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6948 -0.5905 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -1.5188 2.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4341 -1.1063 2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 -1.3762 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -1.5452 4.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 -2.4891 4.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 -1.9247 4.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4185 -1.8375 5.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7080 -1.0048 3.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0720 -1.4521 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 1.4632 -2.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9166 0.1536 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 2.5916 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.3271 -1.4609 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0125 1.0258 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 0.4997 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 1.4055 -0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5763 2.5902 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 0.5892 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2375 -0.6402 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 0.0829 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8630 -1.1402 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.2147 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3054 -1.4630 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8813 0.9375 1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2006 2.1762 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7401 3.2695 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4390 -2.9043 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8780 -1.6169 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4875 -2.6455 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2427 -1.7804 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1417 0.3989 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9800 1.7113 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8236 1.4569 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5481 1.5088 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 -1.3902 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8892 -0.4732 3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -1.3170 5.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -2.0187 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -0.8364 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 1.5793 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1245 1.1005 5.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 2.1618 4.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 0.6989 4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -0.6494 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 2.2506 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 3.1482 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 3.9257 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.9431 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.0712 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 3.7501 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 4.4776 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 4.4186 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 1.7773 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 3.5173 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.8449 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 3.7514 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 0.7069 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 2.0071 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 2.4899 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 4.6539 -3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.3812 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7702 -0.6274 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 -0.1138 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 -2.3659 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9467 -2.6845 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 -0.9470 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -2.0877 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0558 -3.5527 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3824 -4.1714 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4641 -5.8504 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6216 -4.9120 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -6.3918 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -3.9857 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -4.1874 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.0034 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -2.7944 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -4.2171 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.0103 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -5.3122 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -6.1934 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -5.8865 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 -7.4368 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 -0.5082 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.9824 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.5141 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -0.0335 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.6624 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 -0.9862 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -0.5614 4.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -2.5766 5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -2.9737 3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -1.9251 5.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.0094 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 -0.8650 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 0.1114 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 0.0567 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -0.7229 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 2.5062 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.5500 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 3.5874 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 0.4182 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.8954 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.2483 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 0.3327 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -0.4892 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.2670 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8894 3.1966 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 2.2436 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -1.3015 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.3480 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -1.2790 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 0.8127 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6426 -0.9075 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 -0.3964 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -2.0385 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 1.9196 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 2.5591 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 3.1483 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
15 76 1 0
76 77 1 1
19 18 1 0
74 75 1 6
15 14 1 0
76 78 1 0
78 80 1 0
80 82 1 0
71 19 1 0
71 72 1 0
72 73 1 0
18 17 1 0
14 82 1 0
74 76 1 0
15 16 2 0
16 17 1 0
82 83 1 6
71 68 1 0
14 13 1 0
82 8 1 0
8 9 1 0
9 10 1 0
10 13 1 0
19 21 1 0
21 22 1 0
22 23 1 0
10 11 1 1
23 68 1 0
10 12 1 0
73 74 1 0
37 36 1 0
80 81 1 0
83 84 1 0
36 35 1 0
8 7 1 0
7 5 1 0
40 41 1 0
5 6 2 0
42 43 1 0
5 3 1 0
44 45 1 0
3 4 1 0
25 55 1 0
3 2 2 0
55 33 1 0
2 1 1 0
33 31 1 0
28 30 1 0
31 27 1 0
27 26 1 0
26 25 1 0
31 32 1 0
33 34 1 0
55 56 1 0
46 53 1 0
53 51 1 0
51 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
49 50 1 0
51 52 1 0
53 54 1 0
28 29 2 0
38 39 1 0
35 44 1 0
44 42 1 0
42 40 1 0
40 37 1 0
23 24 1 0
68 69 1 6
18 74 1 0
57 66 1 0
66 64 1 0
64 62 1 0
62 59 1 0
59 58 1 0
58 57 1 0
62 63 1 0
64 65 1 0
66 67 1 0
68 70 1 0
60 61 1 0
19 20 1 6
78 79 1 0
37 38 1 0
35 34 1 0
27 28 1 0
25 24 1 0
46 45 1 0
59 60 1 0
57 56 1 0
35122 1 1
40127 1 6
41128 1 0
42129 1 1
43130 1 0
44131 1 6
38124 1 0
38125 1 0
37123 1 1
39126 1 0
25116 1 1
31119 1 6
32120 1 0
33121 1 1
55141 1 6
27117 1 1
84176 1 0
72160 1 0
72161 1 0
73162 1 0
73163 1 0
18107 1 1
16104 1 0
17105 1 0
17106 1 0
77167 1 0
77168 1 0
77169 1 0
75164 1 0
75165 1 0
75166 1 0
71159 1 1
21111 1 0
21112 1 0
22113 1 0
22114 1 0
23115 1 1
69153 1 0
69154 1 0
69155 1 0
70156 1 0
70157 1 0
70158 1 0
20108 1 0
20109 1 0
20110 1 0
78170 1 6
80172 1 6
83174 1 0
83175 1 0
14103 1 1
8 92 1 1
9 93 1 0
9 94 1 0
13101 1 0
13102 1 0
11 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
12100 1 0
81173 1 0
4 89 1 0
4 90 1 0
4 91 1 0
2 88 1 0
1 85 1 0
1 86 1 0
1 87 1 0
30118 1 0
46132 1 6
49135 1 1
50136 1 0
51137 1 6
52138 1 0
53139 1 1
54140 1 0
48133 1 0
48134 1 0
57142 1 6
62147 1 1
63148 1 0
64149 1 6
65150 1 0
66151 1 1
67152 1 0
60144 1 0
60145 1 0
59143 1 6
61146 1 0
79171 1 0
M END
PDB for NP0039243 (antonioside B)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 -12.037 -2.139 -0.994 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.105 -1.246 -0.237 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.223 0.080 -0.016 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.353 0.950 -0.489 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.186 0.831 0.763 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.235 2.040 0.949 0.00 0.00 O+0 HETATM 7 O UNK 0 -9.193 0.017 1.196 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.160 0.595 2.032 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.945 -0.379 3.197 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.817 0.046 4.151 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.554 -1.097 5.152 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.221 1.293 4.963 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.531 0.311 3.343 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.709 1.289 2.158 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.368 1.511 1.441 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.584 2.521 1.871 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.245 2.904 1.319 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.697 1.949 0.234 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.370 2.464 -0.482 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.555 3.834 -1.180 0.00 0.00 C+0 HETATM 21 C UNK 0 0.731 2.643 0.605 0.00 0.00 C+0 HETATM 22 C UNK 0 2.149 2.793 0.058 0.00 0.00 C+0 HETATM 23 C UNK 0 2.546 1.635 -0.865 0.00 0.00 C+0 HETATM 24 O UNK 0 3.862 1.836 -1.398 0.00 0.00 O+0 HETATM 25 C UNK 0 4.935 1.622 -0.482 0.00 0.00 C+0 HETATM 26 O UNK 0 6.074 2.390 -0.884 0.00 0.00 O+0 HETATM 27 C UNK 0 6.483 2.133 -2.233 0.00 0.00 C+0 HETATM 28 C UNK 0 5.706 2.969 -3.258 0.00 0.00 C+0 HETATM 29 O UNK 0 5.278 2.612 -4.344 0.00 0.00 O+0 HETATM 30 O UNK 0 5.544 4.256 -2.871 0.00 0.00 O+0 HETATM 31 C UNK 0 6.441 0.638 -2.596 0.00 0.00 C+0 HETATM 32 O UNK 0 7.584 0.326 -3.415 0.00 0.00 O+0 HETATM 33 C UNK 0 6.462 -0.235 -1.331 0.00 0.00 C+0 HETATM 34 O UNK 0 6.301 -1.617 -1.742 0.00 0.00 O+0 HETATM 35 C UNK 0 7.414 -2.450 -1.402 0.00 0.00 C+0 HETATM 36 O UNK 0 8.536 -1.968 -2.151 0.00 0.00 O+0 HETATM 37 C UNK 0 9.737 -2.698 -1.884 0.00 0.00 C+0 HETATM 38 C UNK 0 10.914 -2.015 -2.594 0.00 0.00 C+0 HETATM 39 O UNK 0 12.163 -2.577 -2.208 0.00 0.00 O+0 HETATM 40 C UNK 0 9.566 -4.144 -2.362 0.00 0.00 C+0 HETATM 41 O UNK 0 10.743 -4.920 -2.115 0.00 0.00 O+0 HETATM 42 C UNK 0 8.379 -4.769 -1.633 0.00 0.00 C+0 HETATM 43 O UNK 0 8.169 -6.091 -2.160 0.00 0.00 O+0 HETATM 44 C UNK 0 7.107 -3.923 -1.784 0.00 0.00 C+0 HETATM 45 O UNK 0 6.143 -4.569 -0.934 0.00 0.00 O+0 HETATM 46 C UNK 0 4.781 -4.348 -1.306 0.00 0.00 C+0 HETATM 47 O UNK 0 4.306 -3.208 -0.598 0.00 0.00 O+0 HETATM 48 C UNK 0 2.936 -2.945 -0.866 0.00 0.00 C+0 HETATM 49 C UNK 0 2.072 -4.078 -0.329 0.00 0.00 C+0 HETATM 50 O UNK 0 0.687 -3.806 -0.525 0.00 0.00 O+0 HETATM 51 C UNK 0 2.472 -5.362 -1.056 0.00 0.00 C+0 HETATM 52 O UNK 0 1.754 -6.484 -0.518 0.00 0.00 O+0 HETATM 53 C UNK 0 3.978 -5.610 -0.909 0.00 0.00 C+0 HETATM 54 O UNK 0 4.354 -6.736 -1.720 0.00 0.00 O+0 HETATM 55 C UNK 0 5.327 0.132 -0.358 0.00 0.00 C+0 HETATM 56 O UNK 0 5.838 -0.077 0.980 0.00 0.00 O+0 HETATM 57 C UNK 0 5.064 -0.993 1.760 0.00 0.00 C+0 HETATM 58 O UNK 0 3.695 -0.591 1.850 0.00 0.00 O+0 HETATM 59 C UNK 0 2.915 -1.519 2.636 0.00 0.00 C+0 HETATM 60 C UNK 0 1.434 -1.106 2.592 0.00 0.00 C+0 HETATM 61 O UNK 0 0.861 -1.376 1.302 0.00 0.00 O+0 HETATM 62 C UNK 0 3.436 -1.545 4.080 0.00 0.00 C+0 HETATM 63 O UNK 0 2.714 -2.489 4.873 0.00 0.00 O+0 HETATM 64 C UNK 0 4.918 -1.925 4.083 0.00 0.00 C+0 HETATM 65 O UNK 0 5.418 -1.837 5.426 0.00 0.00 O+0 HETATM 66 C UNK 0 5.708 -1.005 3.160 0.00 0.00 C+0 HETATM 67 O UNK 0 7.072 -1.452 3.110 0.00 0.00 O+0 HETATM 68 C UNK 0 1.540 1.463 -2.053 0.00 0.00 C+0 HETATM 69 C UNK 0 1.917 0.154 -2.798 0.00 0.00 C+0 HETATM 70 C UNK 0 1.686 2.592 -3.094 0.00 0.00 C+0 HETATM 71 C UNK 0 0.090 1.327 -1.461 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.012 1.026 -2.493 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.277 0.500 -1.809 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.860 1.406 -0.686 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.576 2.590 -1.406 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.932 0.589 0.275 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.237 -0.640 0.947 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.170 0.083 -0.561 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.863 -1.140 -1.261 0.00 0.00 O+0 HETATM 80 C UNK 0 -6.460 -0.215 0.249 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.305 -1.463 0.926 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.881 0.938 1.197 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.201 2.176 0.297 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.740 3.269 1.030 0.00 0.00 O+0 HETATM 85 H UNK 0 -12.439 -2.904 -0.322 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.878 -1.617 -1.452 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.488 -2.646 -1.794 0.00 0.00 H+0 HETATM 88 H UNK 0 -10.243 -1.780 0.162 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.142 0.399 -1.004 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.980 1.711 -1.182 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.824 1.457 0.361 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.548 1.509 2.495 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.766 -1.390 2.813 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.889 -0.473 3.752 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.449 -1.317 5.745 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.263 -2.019 4.636 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.748 -0.836 5.846 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.426 1.579 5.661 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.124 1.101 5.552 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.425 2.162 4.331 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.756 0.699 4.018 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.149 -0.649 2.990 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.979 2.251 2.619 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.926 3.148 2.694 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.343 3.926 0.946 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.540 2.943 2.157 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.343 1.071 0.790 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.883 3.750 -2.217 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.272 4.478 -0.668 0.00 0.00 H+0 HETATM 110 H UNK 0 0.368 4.419 -1.205 0.00 0.00 H+0 HETATM 111 H UNK 0 0.726 1.777 1.279 0.00 0.00 H+0 HETATM 112 H UNK 0 0.509 3.517 1.229 0.00 0.00 H+0 HETATM 113 H UNK 0 2.827 2.845 0.917 0.00 0.00 H+0 HETATM 114 H UNK 0 2.286 3.751 -0.453 0.00 0.00 H+0 HETATM 115 H UNK 0 2.540 0.707 -0.279 0.00 0.00 H+0 HETATM 116 H UNK 0 4.671 2.007 0.506 0.00 0.00 H+0 HETATM 117 H UNK 0 7.518 2.490 -2.308 0.00 0.00 H+0 HETATM 118 H UNK 0 5.031 4.654 -3.603 0.00 0.00 H+0 HETATM 119 H UNK 0 5.561 0.381 -3.197 0.00 0.00 H+0 HETATM 120 H UNK 0 7.770 -0.627 -3.290 0.00 0.00 H+0 HETATM 121 H UNK 0 7.434 -0.114 -0.832 0.00 0.00 H+0 HETATM 122 H UNK 0 7.599 -2.366 -0.323 0.00 0.00 H+0 HETATM 123 H UNK 0 9.947 -2.684 -0.805 0.00 0.00 H+0 HETATM 124 H UNK 0 10.932 -0.947 -2.350 0.00 0.00 H+0 HETATM 125 H UNK 0 10.813 -2.088 -3.682 0.00 0.00 H+0 HETATM 126 H UNK 0 12.056 -3.553 -2.232 0.00 0.00 H+0 HETATM 127 H UNK 0 9.382 -4.171 -3.443 0.00 0.00 H+0 HETATM 128 H UNK 0 10.464 -5.850 -2.255 0.00 0.00 H+0 HETATM 129 H UNK 0 8.622 -4.912 -0.572 0.00 0.00 H+0 HETATM 130 H UNK 0 7.310 -6.392 -1.795 0.00 0.00 H+0 HETATM 131 H UNK 0 6.772 -3.986 -2.828 0.00 0.00 H+0 HETATM 132 H UNK 0 4.702 -4.187 -2.389 0.00 0.00 H+0 HETATM 133 H UNK 0 2.668 -2.003 -0.384 0.00 0.00 H+0 HETATM 134 H UNK 0 2.782 -2.794 -1.941 0.00 0.00 H+0 HETATM 135 H UNK 0 2.229 -4.217 0.747 0.00 0.00 H+0 HETATM 136 H UNK 0 0.496 -3.010 0.018 0.00 0.00 H+0 HETATM 137 H UNK 0 2.193 -5.312 -2.115 0.00 0.00 H+0 HETATM 138 H UNK 0 0.820 -6.193 -0.476 0.00 0.00 H+0 HETATM 139 H UNK 0 4.210 -5.886 0.128 0.00 0.00 H+0 HETATM 140 H UNK 0 3.711 -7.437 -1.488 0.00 0.00 H+0 HETATM 141 H UNK 0 4.460 -0.508 -0.540 0.00 0.00 H+0 HETATM 142 H UNK 0 5.153 -1.982 1.303 0.00 0.00 H+0 HETATM 143 H UNK 0 3.001 -2.514 2.184 0.00 0.00 H+0 HETATM 144 H UNK 0 1.331 -0.034 2.784 0.00 0.00 H+0 HETATM 145 H UNK 0 0.841 -1.662 3.325 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.033 -0.986 1.335 0.00 0.00 H+0 HETATM 147 H UNK 0 3.310 -0.561 4.550 0.00 0.00 H+0 HETATM 148 H UNK 0 3.230 -2.577 5.702 0.00 0.00 H+0 HETATM 149 H UNK 0 5.046 -2.974 3.787 0.00 0.00 H+0 HETATM 150 H UNK 0 6.390 -1.925 5.344 0.00 0.00 H+0 HETATM 151 H UNK 0 5.731 0.009 3.578 0.00 0.00 H+0 HETATM 152 H UNK 0 7.510 -0.865 2.462 0.00 0.00 H+0 HETATM 153 H UNK 0 2.985 0.111 -3.034 0.00 0.00 H+0 HETATM 154 H UNK 0 1.384 0.057 -3.750 0.00 0.00 H+0 HETATM 155 H UNK 0 1.675 -0.723 -2.191 0.00 0.00 H+0 HETATM 156 H UNK 0 2.635 2.506 -3.635 0.00 0.00 H+0 HETATM 157 H UNK 0 0.893 2.550 -3.847 0.00 0.00 H+0 HETATM 158 H UNK 0 1.679 3.587 -2.651 0.00 0.00 H+0 HETATM 159 H UNK 0 0.149 0.418 -0.839 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.250 1.895 -3.111 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.687 0.248 -3.192 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.028 0.333 -2.588 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.022 -0.489 -1.423 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.085 3.267 -0.715 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.889 3.197 -1.994 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.320 2.244 -2.129 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.950 -1.302 1.441 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.522 -0.348 1.723 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.709 -1.279 0.238 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.454 0.813 -1.320 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.643 -0.908 -2.180 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.263 -0.396 -0.478 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.840 -2.038 0.283 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.904 1.920 -0.504 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.305 2.559 -0.196 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.715 3.148 1.053 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 3 1 88 CONECT 3 5 4 2 CONECT 4 3 89 90 91 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 82 9 7 92 CONECT 9 8 10 93 94 CONECT 10 9 13 11 12 CONECT 11 10 95 96 97 CONECT 12 10 98 99 100 CONECT 13 14 10 101 102 CONECT 14 15 82 13 103 CONECT 15 76 14 16 CONECT 16 15 17 104 CONECT 17 18 16 105 106 CONECT 18 19 17 74 107 CONECT 19 18 71 21 20 CONECT 20 19 108 109 110 CONECT 21 19 22 111 112 CONECT 22 21 23 113 114 CONECT 23 22 68 24 115 CONECT 24 23 25 CONECT 25 55 26 24 116 CONECT 26 27 25 CONECT 27 31 26 28 117 CONECT 28 30 29 27 CONECT 29 28 CONECT 30 28 118 CONECT 31 33 27 32 119 CONECT 32 31 120 CONECT 33 55 31 34 121 CONECT 34 33 35 CONECT 35 36 44 34 122 CONECT 36 37 35 CONECT 37 36 40 38 123 CONECT 38 39 37 124 125 CONECT 39 38 126 CONECT 40 41 42 37 127 CONECT 41 40 128 CONECT 42 43 44 40 129 CONECT 43 42 130 CONECT 44 45 35 42 131 CONECT 45 44 46 CONECT 46 53 47 45 132 CONECT 47 48 46 CONECT 48 49 47 133 134 CONECT 49 51 48 50 135 CONECT 50 49 136 CONECT 51 53 49 52 137 CONECT 52 51 138 CONECT 53 46 51 54 139 CONECT 54 53 140 CONECT 55 25 33 56 141 CONECT 56 55 57 CONECT 57 66 58 56 142 CONECT 58 59 57 CONECT 59 62 58 60 143 CONECT 60 61 59 144 145 CONECT 61 60 146 CONECT 62 64 59 63 147 CONECT 63 62 148 CONECT 64 66 62 65 149 CONECT 65 64 150 CONECT 66 57 64 67 151 CONECT 67 66 152 CONECT 68 71 23 69 70 CONECT 69 68 153 154 155 CONECT 70 68 156 157 158 CONECT 71 19 72 68 159 CONECT 72 71 73 160 161 CONECT 73 72 74 162 163 CONECT 74 75 76 73 18 CONECT 75 74 164 165 166 CONECT 76 15 77 78 74 CONECT 77 76 167 168 169 CONECT 78 76 80 79 170 CONECT 79 78 171 CONECT 80 78 82 81 172 CONECT 81 80 173 CONECT 82 80 14 83 8 CONECT 83 82 84 174 175 CONECT 84 83 176 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 4 CONECT 91 4 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 11 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 20 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 23 CONECT 116 25 CONECT 117 27 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 35 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 46 CONECT 133 48 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 57 CONECT 143 59 CONECT 144 60 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 67 CONECT 153 69 CONECT 154 69 CONECT 155 69 CONECT 156 70 CONECT 157 70 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 75 CONECT 165 75 CONECT 166 75 CONECT 167 77 CONECT 168 77 CONECT 169 77 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 83 CONECT 175 83 CONECT 176 84 MASTER 0 0 0 0 0 0 0 0 176 0 368 0 END SMILES for NP0039243 (antonioside B)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0039243 (antonioside B)InChI=1S/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(84-50-39(69)36(66)34(64)27(19-59)77-50)41(40(70)42(82-52)47(73)74)81-51-43(37(67)35(65)28(20-60)78-51)83-49-38(68)33(63)26(62)21-76-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/b23-10+/t25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,49-,50-,51-,52+,55-,56+,57-,58+/m0/s1 3D Structure for NP0039243 (antonioside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1205.3480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1204.58768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O26/c1-10-23(2)48(75)79-32-18-53(3,4)17-25-24-11-12-30-55(7)15-14-31(54(5,6)29(55)13-16-56(30,8)57(24,9)45(71)46(72)58(25,32)22-61)80-52-44(84-50-39(69)36(66)34(64)27(19-59)77-50)41(40(70)42(82-52)47(73)74)81-51-43(37(67)35(65)28(20-60)78-51)83-49-38(68)33(63)26(62)21-76-49/h10-11,25-46,49-52,59-72H,12-22H2,1-9H3,(H,73,74)/b23-10+/t25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,49-,50-,51-,52+,55-,56+,57-,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LRQPQXGEUCTAAD-WHPXJOGESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 45378552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
