Showing NP-Card for Arillatanoside A (NP0024015)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:19:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-19 16:19:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arillatanoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | It was first documented in 2002 (Teng, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024015 (Arillatanoside A)
Mrv1652306192118193D
178187 0 0 0 0 999 V2000
-2.2541 0.6517 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.7743 -3.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4296 -1.5699 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.8242 -4.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6576 -3.8029 -3.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3233 -3.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4153 -4.5445 -2.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5514 -4.1188 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -3.9183 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -4.1183 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -3.4281 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5861 -4.6303 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7864 -4.5300 0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3907 -4.2636 2.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6498 -5.4686 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -4.0312 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -2.9909 2.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2834 -3.0243 1.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4752 -1.7179 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -1.6558 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.5472 2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7639 0.7197 1.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4584 1.7708 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7763 1.0422 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 2.7833 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5857 4.0126 2.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 4.7472 3.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 4.8772 1.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9960 5.8702 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 7.2016 2.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8460 7.2858 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.6001 2.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8687 8.5890 2.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5285 9.8078 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 9.6356 3.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0874 10.9575 2.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 9.5715 2.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0807 10.1254 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 8.1363 2.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7546 8.1153 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.0288 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7108 4.0628 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 4.7222 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 5.8284 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 4.0015 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 2.5549 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4250 2.5650 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 1.6778 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3364 0.3446 0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2730 -0.4514 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -0.5360 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8919 0.3116 1.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4367 1.2645 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0537 -0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1899 -2.2034 -0.8802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8222 -5.4239 -4.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -4.8328 -5.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0132 -4.6038 -4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -3.5967 -5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6359 -2.9281 -6.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -2.6174 -4.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8215 -1.4819 -5.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.4360 -4.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9353 -3.0348 -5.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.9521 -2.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8971 -3.5161 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.4119 -2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4844 -0.9696 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -1.1380 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6941 0.0359 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -0.0172 1.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7152 -1.2390 2.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9153 -2.0131 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -2.0674 1.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4698 -3.2398 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -3.7699 2.8746 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5338 -4.2454 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -4.5712 1.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8629 -5.1585 3.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4925 -4.1030 4.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -5.8653 3.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8204 -6.3096 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -4.9564 3.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6449 -4.5044 5.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.4170 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5215 -3.3380 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 1.2995 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.6902 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 1.0624 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.7389 -4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -2.6575 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -2.6369 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -5.1671 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -5.5579 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -4.7600 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -5.4571 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 -3.7295 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -5.7092 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -5.2760 3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -6.3656 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4309 -3.8185 4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -4.9127 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2476 -3.1837 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -2.8112 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -2.1472 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -3.8226 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -2.5043 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.2664 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -1.0038 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.2442 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.7045 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.2426 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.6158 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.3007 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 3.1105 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6856 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 5.6855 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 5.3838 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 7.4457 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 8.8597 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 8.4052 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 7.7739 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 10.5373 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 9.4238 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 11.2710 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 10.2154 3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 9.9142 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 7.7959 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 7.1699 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 5.0431 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 3.3338 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 3.8676 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 4.5722 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 2.0036 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 2.2879 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.5780 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.5112 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 2.2724 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.5031 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -0.4127 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -0.0581 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -0.3214 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 0.8388 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 1.7489 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.4012 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -0.2404 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -1.8635 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -2.4664 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -5.5916 -5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -3.7514 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -5.4824 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -4.4137 -5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -3.9123 -6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.0554 -6.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -2.2148 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.0530 -4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -4.5316 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -3.4526 -6.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -3.3275 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -3.4844 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.0542 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5383 -1.1826 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.0265 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 0.8955 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.9213 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 -2.8283 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -1.4594 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -2.9690 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.6667 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -5.3043 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -5.8303 3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -4.5257 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -6.7537 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -5.8457 5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -5.5627 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -3.9216 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -2.9379 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -3.6354 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
37 38 1 0 0 0 0
14 16 1 1 0 0 0
39 40 1 0 0 0 0
51 52 1 1 0 0 0
19 18 1 0 0 0 0
41 43 1 6 0 0 0
51 54 1 0 0 0 0
9 10 2 0 0 0 0
54 55 1 0 0 0 0
9 8 1 0 0 0 0
55 11 1 0 0 0 0
22 49 1 0 0 0 0
43 44 2 0 0 0 0
30 29 1 0 0 0 0
43 45 1 0 0 0 0
52 53 1 0 0 0 0
33 34 1 0 0 0 0
18 11 1 0 0 0 0
22 21 1 0 0 0 0
49 51 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
23 46 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 81 1 0 0 0 0
81 83 1 0 0 0 0
76 83 1 0 0 0 0
81 82 1 0 0 0 0
83 84 1 0 0 0 0
76 75 1 0 0 0 0
32 35 1 0 0 0 0
79 80 1 0 0 0 0
35 37 1 0 0 0 0
23 22 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
37 39 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 74 1 0 0 0 0
74 85 1 0 0 0 0
69 85 1 0 0 0 0
74 75 1 0 0 0 0
85 86 1 0 0 0 0
30 39 1 0 0 0 0
69 68 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
26 25 1 0 0 0 0
28 41 1 0 0 0 0
41 46 1 0 0 0 0
23 25 1 0 0 0 0
7 56 1 0 0 0 0
56 57 1 0 0 0 0
57 59 1 0 0 0 0
61 6 1 0 0 0 0
7 6 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
12 13 1 0 0 0 0
61 62 1 0 0 0 0
26 27 1 0 0 0 0
6 5 1 0 0 0 0
28 29 1 0 0 0 0
57 58 1 0 0 0 0
13 14 1 0 0 0 0
23 24 1 1 0 0 0
14 17 1 0 0 0 0
49 50 1 6 0 0 0
19 51 1 0 0 0 0
14 15 1 0 0 0 0
32 33 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 67 1 0 0 0 0
67 65 1 0 0 0 0
65 63 1 0 0 0 0
4 63 1 0 0 0 0
67 68 1 0 0 0 0
65 66 1 0 0 0 0
63 64 1 0 0 0 0
11 9 1 6 0 0 0
35 36 1 0 0 0 0
2 1 1 0 0 0 0
41 42 1 0 0 0 0
72 73 1 0 0 0 0
7 8 1 0 0 0 0
4 5 1 0 0 0 0
30119 1 6 0 0 0
32120 1 6 0 0 0
35124 1 1 0 0 0
37126 1 1 0 0 0
39128 1 1 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
36125 1 0 0 0 0
38127 1 0 0 0 0
40129 1 0 0 0 0
34123 1 0 0 0 0
18106 1 1 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
22110 1 1 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
46134 1 6 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
26116 1 6 0 0 0
28118 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
27117 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
7 93 1 1 0 0 0
45133 1 0 0 0 0
53144 1 0 0 0 0
76168 1 1 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 6 0 0 0
81173 1 6 0 0 0
83175 1 6 0 0 0
82174 1 0 0 0 0
84176 1 0 0 0 0
80172 1 0 0 0 0
69162 1 6 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 1 0 0 0
74167 1 1 0 0 0
85177 1 6 0 0 0
86178 1 0 0 0 0
57149 1 6 0 0 0
59153 1 6 0 0 0
61155 1 1 0 0 0
6 92 1 1 0 0 0
60154 1 0 0 0 0
62156 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
4 91 1 6 0 0 0
2 90 1 6 0 0 0
67161 1 6 0 0 0
63157 1 1 0 0 0
66160 1 0 0 0 0
64158 1 0 0 0 0
65159 1 1 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
73166 1 0 0 0 0
M END
3D MOL for NP0024015 (Arillatanoside A)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
-2.2541 0.6517 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.7743 -3.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4296 -1.5699 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.8242 -4.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6576 -3.8029 -3.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3233 -3.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4153 -4.5445 -2.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5514 -4.1188 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -3.9183 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -4.1183 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -3.4281 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5861 -4.6303 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 -4.5300 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 -4.2636 2.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6498 -5.4686 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -4.0312 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -2.9909 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -3.0243 1.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4752 -1.7179 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -1.6558 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.5472 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 0.7197 1.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4584 1.7708 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7763 1.0422 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 2.7833 2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 4.0126 2.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 4.7472 3.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 4.8772 1.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9960 5.8702 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 7.2016 2.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8460 7.2858 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.6001 2.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8687 8.5890 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 9.8078 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 9.6356 3.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0874 10.9575 2.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 9.5715 2.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0807 10.1254 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 8.1363 2.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7546 8.1153 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.0288 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7108 4.0628 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 4.7222 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 5.8284 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 4.0015 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 2.5549 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4250 2.5650 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 1.6778 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 0.3446 0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2730 -0.4514 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -0.5360 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8919 0.3116 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 1.2645 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0537 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -2.2034 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -5.4239 -4.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -4.8328 -5.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0132 -4.6038 -4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -3.5967 -5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6359 -2.9281 -6.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -2.6174 -4.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8215 -1.4819 -5.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.4360 -4.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9353 -3.0348 -5.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.9521 -2.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8971 -3.5161 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.4119 -2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4844 -0.9696 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -1.1380 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6941 0.0359 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -0.0172 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 -1.2390 2.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9153 -2.0131 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -2.0674 1.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4698 -3.2398 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -3.7699 2.8746 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5338 -4.2454 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -4.5712 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 -5.1585 3.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4925 -4.1030 4.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -5.8653 3.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8204 -6.3096 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -4.9564 3.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6449 -4.5044 5.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.4170 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5215 -3.3380 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 1.2995 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.6902 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 1.0624 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.7389 -4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -2.6575 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -2.6369 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -5.1671 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -5.5579 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -4.7600 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -5.4571 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 -3.7295 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -5.7092 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -5.2760 3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -6.3656 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4309 -3.8185 4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -4.9127 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2476 -3.1837 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -2.8112 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -2.1472 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -3.8226 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -2.5043 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.2664 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -1.0038 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.2442 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.7045 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.2426 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.6158 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.3007 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 3.1105 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6856 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 5.6855 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 5.3838 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 7.4457 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 8.8597 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 8.4052 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 7.7739 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 10.5373 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 9.4238 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 11.2710 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 10.2154 3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 9.9142 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 7.7959 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 7.1699 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 5.0431 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 3.3338 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 3.8676 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 4.5722 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 2.0036 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 2.2879 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.5780 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.5112 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 2.2724 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.5031 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -0.4127 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -0.0581 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -0.3214 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 0.8388 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 1.7489 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.4012 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -0.2404 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -1.8635 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -2.4664 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -5.5916 -5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -3.7514 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -5.4824 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -4.4137 -5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -3.9123 -6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.0554 -6.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -2.2148 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.0530 -4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -4.5316 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -3.4526 -6.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -3.3275 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -3.4844 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.0542 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5383 -1.1826 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.0265 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 0.8955 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.9213 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 -2.8283 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -1.4594 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -2.9690 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.6667 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -5.3043 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -5.8303 3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -4.5257 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -6.7537 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -5.8457 5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -5.5627 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -3.9216 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -2.9379 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -3.6354 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
37 38 1 0
14 16 1 1
39 40 1 0
51 52 1 1
19 18 1 0
41 43 1 6
51 54 1 0
9 10 2 0
54 55 1 0
9 8 1 0
55 11 1 0
22 49 1 0
43 44 2 0
30 29 1 0
43 45 1 0
52 53 1 0
33 34 1 0
18 11 1 0
22 21 1 0
49 51 1 0
19 20 2 0
20 21 1 0
23 46 1 0
30 31 1 0
31 32 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 81 1 0
81 83 1 0
76 83 1 0
81 82 1 0
83 84 1 0
76 75 1 0
32 35 1 0
79 80 1 0
35 37 1 0
23 22 1 0
46 47 1 0
47 48 1 0
48 49 1 0
26 28 1 0
37 39 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 74 1 0
74 85 1 0
69 85 1 0
74 75 1 0
85 86 1 0
30 39 1 0
69 68 1 0
18 17 1 0
11 12 1 0
26 25 1 0
28 41 1 0
41 46 1 0
23 25 1 0
7 56 1 0
56 57 1 0
57 59 1 0
61 6 1 0
7 6 1 0
59 60 1 0
59 61 1 0
12 13 1 0
61 62 1 0
26 27 1 0
6 5 1 0
28 29 1 0
57 58 1 0
13 14 1 0
23 24 1 1
14 17 1 0
49 50 1 6
19 51 1 0
14 15 1 0
32 33 1 0
4 3 1 0
3 2 1 0
2 67 1 0
67 65 1 0
65 63 1 0
4 63 1 0
67 68 1 0
65 66 1 0
63 64 1 0
11 9 1 6
35 36 1 0
2 1 1 0
41 42 1 0
72 73 1 0
7 8 1 0
4 5 1 0
30119 1 6
32120 1 6
35124 1 1
37126 1 1
39128 1 1
33121 1 0
33122 1 0
36125 1 0
38127 1 0
40129 1 0
34123 1 0
18106 1 1
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
17104 1 0
17105 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
22110 1 1
20107 1 0
21108 1 0
21109 1 0
46134 1 6
47135 1 0
47136 1 0
48137 1 0
48138 1 0
26116 1 6
28118 1 6
25114 1 0
25115 1 0
27117 1 0
24111 1 0
24112 1 0
24113 1 0
50139 1 0
50140 1 0
50141 1 0
15 98 1 0
15 99 1 0
15100 1 0
42130 1 0
42131 1 0
42132 1 0
16101 1 0
16102 1 0
16103 1 0
52142 1 0
52143 1 0
7 93 1 1
45133 1 0
53144 1 0
76168 1 1
78169 1 0
78170 1 0
79171 1 6
81173 1 6
83175 1 6
82174 1 0
84176 1 0
80172 1 0
69162 1 6
71163 1 0
71164 1 0
72165 1 1
74167 1 1
85177 1 6
86178 1 0
57149 1 6
59153 1 6
61155 1 1
6 92 1 1
60154 1 0
62156 1 0
58150 1 0
58151 1 0
58152 1 0
4 91 1 6
2 90 1 6
67161 1 6
63157 1 1
66160 1 0
64158 1 0
65159 1 1
1 87 1 0
1 88 1 0
1 89 1 0
73166 1 0
M END
3D SDF for NP0024015 (Arillatanoside A)
Mrv1652306192118193D
178187 0 0 0 0 999 V2000
-2.2541 0.6517 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.7743 -3.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4296 -1.5699 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.8242 -4.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6576 -3.8029 -3.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3233 -3.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4153 -4.5445 -2.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5514 -4.1188 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -3.9183 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -4.1183 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -3.4281 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5861 -4.6303 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7864 -4.5300 0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3907 -4.2636 2.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6498 -5.4686 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -4.0312 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -2.9909 2.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2834 -3.0243 1.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4752 -1.7179 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -1.6558 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.5472 2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7639 0.7197 1.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4584 1.7708 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7763 1.0422 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 2.7833 2.9076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5857 4.0126 2.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 4.7472 3.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 4.8772 1.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9960 5.8702 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 7.2016 2.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8460 7.2858 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.6001 2.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8687 8.5890 2.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5285 9.8078 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 9.6356 3.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0874 10.9575 2.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 9.5715 2.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0807 10.1254 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 8.1363 2.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7546 8.1153 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.0288 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7108 4.0628 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 4.7222 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 5.8284 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 4.0015 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 2.5549 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4250 2.5650 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6260 1.6778 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3364 0.3446 0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2730 -0.4514 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -0.5360 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8919 0.3116 1.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4367 1.2645 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0537 -0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1899 -2.2034 -0.8802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8222 -5.4239 -4.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -4.8328 -5.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0132 -4.6038 -4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -3.5967 -5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6359 -2.9281 -6.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -2.6174 -4.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8215 -1.4819 -5.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.4360 -4.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9353 -3.0348 -5.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.9521 -2.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8971 -3.5161 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.4119 -2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4844 -0.9696 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -1.1380 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6941 0.0359 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -0.0172 1.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7152 -1.2390 2.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9153 -2.0131 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -2.0674 1.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4698 -3.2398 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -3.7699 2.8746 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5338 -4.2454 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -4.5712 1.9096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8629 -5.1585 3.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4925 -4.1030 4.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -5.8653 3.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8204 -6.3096 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -4.9564 3.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6449 -4.5044 5.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.4170 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5215 -3.3380 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 1.2995 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.6902 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 1.0624 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.7389 -4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -2.6575 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -2.6369 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -5.1671 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -5.5579 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -4.7600 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -5.4571 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 -3.7295 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -5.7092 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -5.2760 3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -6.3656 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4309 -3.8185 4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -4.9127 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2476 -3.1837 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -2.8112 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -2.1472 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -3.8226 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -2.5043 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.2664 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -1.0038 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.2442 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.7045 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.2426 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.6158 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.3007 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 3.1105 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6856 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 5.6855 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 5.3838 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 7.4457 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 8.8597 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 8.4052 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 7.7739 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 10.5373 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 9.4238 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 11.2710 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 10.2154 3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 9.9142 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 7.7959 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 7.1699 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 5.0431 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 3.3338 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 3.8676 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 4.5722 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 2.0036 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 2.2879 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.5780 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.5112 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 2.2724 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.5031 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -0.4127 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -0.0581 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -0.3214 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 0.8388 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 1.7489 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.4012 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -0.2404 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -1.8635 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -2.4664 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -5.5916 -5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -3.7514 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -5.4824 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -4.4137 -5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -3.9123 -6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.0554 -6.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -2.2148 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.0530 -4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -4.5316 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -3.4526 -6.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -3.3275 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -3.4844 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.0542 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5383 -1.1826 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.0265 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 0.8955 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.9213 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 -2.8283 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -1.4594 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -2.9690 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.6667 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -5.3043 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -5.8303 3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -4.5257 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -6.7537 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -5.8457 5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -5.5627 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -3.9216 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -2.9379 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -3.6354 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
37 38 1 0 0 0 0
14 16 1 1 0 0 0
39 40 1 0 0 0 0
51 52 1 1 0 0 0
19 18 1 0 0 0 0
41 43 1 6 0 0 0
51 54 1 0 0 0 0
9 10 2 0 0 0 0
54 55 1 0 0 0 0
9 8 1 0 0 0 0
55 11 1 0 0 0 0
22 49 1 0 0 0 0
43 44 2 0 0 0 0
30 29 1 0 0 0 0
43 45 1 0 0 0 0
52 53 1 0 0 0 0
33 34 1 0 0 0 0
18 11 1 0 0 0 0
22 21 1 0 0 0 0
49 51 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
23 46 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 81 1 0 0 0 0
81 83 1 0 0 0 0
76 83 1 0 0 0 0
81 82 1 0 0 0 0
83 84 1 0 0 0 0
76 75 1 0 0 0 0
32 35 1 0 0 0 0
79 80 1 0 0 0 0
35 37 1 0 0 0 0
23 22 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
37 39 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 74 1 0 0 0 0
74 85 1 0 0 0 0
69 85 1 0 0 0 0
74 75 1 0 0 0 0
85 86 1 0 0 0 0
30 39 1 0 0 0 0
69 68 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
26 25 1 0 0 0 0
28 41 1 0 0 0 0
41 46 1 0 0 0 0
23 25 1 0 0 0 0
7 56 1 0 0 0 0
56 57 1 0 0 0 0
57 59 1 0 0 0 0
61 6 1 0 0 0 0
7 6 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
12 13 1 0 0 0 0
61 62 1 0 0 0 0
26 27 1 0 0 0 0
6 5 1 0 0 0 0
28 29 1 0 0 0 0
57 58 1 0 0 0 0
13 14 1 0 0 0 0
23 24 1 1 0 0 0
14 17 1 0 0 0 0
49 50 1 6 0 0 0
19 51 1 0 0 0 0
14 15 1 0 0 0 0
32 33 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 67 1 0 0 0 0
67 65 1 0 0 0 0
65 63 1 0 0 0 0
4 63 1 0 0 0 0
67 68 1 0 0 0 0
65 66 1 0 0 0 0
63 64 1 0 0 0 0
11 9 1 6 0 0 0
35 36 1 0 0 0 0
2 1 1 0 0 0 0
41 42 1 0 0 0 0
72 73 1 0 0 0 0
7 8 1 0 0 0 0
4 5 1 0 0 0 0
30119 1 6 0 0 0
32120 1 6 0 0 0
35124 1 1 0 0 0
37126 1 1 0 0 0
39128 1 1 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
36125 1 0 0 0 0
38127 1 0 0 0 0
40129 1 0 0 0 0
34123 1 0 0 0 0
18106 1 1 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
55147 1 0 0 0 0
55148 1 0 0 0 0
22110 1 1 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
46134 1 6 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
48137 1 0 0 0 0
48138 1 0 0 0 0
26116 1 6 0 0 0
28118 1 6 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
27117 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
7 93 1 1 0 0 0
45133 1 0 0 0 0
53144 1 0 0 0 0
76168 1 1 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 6 0 0 0
81173 1 6 0 0 0
83175 1 6 0 0 0
82174 1 0 0 0 0
84176 1 0 0 0 0
80172 1 0 0 0 0
69162 1 6 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
72165 1 1 0 0 0
74167 1 1 0 0 0
85177 1 6 0 0 0
86178 1 0 0 0 0
57149 1 6 0 0 0
59153 1 6 0 0 0
61155 1 1 0 0 0
6 92 1 1 0 0 0
60154 1 0 0 0 0
62156 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
4 91 1 6 0 0 0
2 90 1 6 0 0 0
67161 1 6 0 0 0
63157 1 1 0 0 0
66160 1 0 0 0 0
64158 1 0 0 0 0
65159 1 1 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
73166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024015
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(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[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O28/c1-22-32(64)36(68)44(84-48-40(72)37(69)42(23(2)80-48)82-47-41(73)43(28(63)20-78-47)83-46-38(70)33(65)27(62)19-77-46)50(79-22)86-52(76)57-13-12-53(3,4)16-25(57)24-8-9-30-54(5)17-26(61)45(85-49-39(71)35(67)34(66)29(18-59)81-49)56(7,51(74)75)31(54)10-11-55(30,6)58(24,21-60)15-14-57/h8,22-23,25-50,59-73H,9-21H2,1-7H3,(H,74,75)/t22-,23-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,54-,55-,56+,57+,58+/m1/s1
> <INCHI_KEY>
FOBASSCBBQZXAS-PHGMUYNRSA-N
> <FORMULA>
C58H92O28
> <MOLECULAR_WEIGHT>
1237.346
> <EXACT_MASS>
1236.577512322
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
125.00377525145184
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
-0.84
> <JCHEM_LOGP>
-2.5660695900000006
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.694715078566643
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166657231799716
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786207706488625
> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000002
> <JCHEM_REFRACTIVITY>
285.54990000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024015 (Arillatanoside A)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
-2.2541 0.6517 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.7743 -3.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4296 -1.5699 -3.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -2.8242 -4.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6576 -3.8029 -3.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3233 -3.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4153 -4.5445 -2.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5514 -4.1188 -2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 -3.9183 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -4.1183 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -3.4281 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5861 -4.6303 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 -4.5300 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 -4.2636 2.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6498 -5.4686 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -4.0312 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -2.9909 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -3.0243 1.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4752 -1.7179 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -1.6558 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -0.5472 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 0.7197 1.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4584 1.7708 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7763 1.0422 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 2.7833 2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 4.0126 2.4084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 4.7472 3.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 4.8772 1.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9960 5.8702 2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 7.2016 2.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8460 7.2858 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 8.6001 2.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8687 8.5890 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 9.8078 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 9.6356 3.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0874 10.9575 2.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 9.5715 2.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0807 10.1254 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 8.1363 2.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7546 8.1153 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.0288 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7108 4.0628 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 4.7222 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 5.8284 -1.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 4.0015 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 2.5549 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4250 2.5650 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 1.6778 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 0.3446 0.3128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2730 -0.4514 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -0.5360 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8919 0.3116 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 1.2645 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0537 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -2.2034 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -5.4239 -4.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -4.8328 -5.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0132 -4.6038 -4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -3.5967 -5.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6359 -2.9281 -6.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -2.6174 -4.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8215 -1.4819 -5.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -3.4360 -4.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9353 -3.0348 -5.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.9521 -2.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8971 -3.5161 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.4119 -2.7974 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4844 -0.9696 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -1.1380 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6941 0.0359 0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -0.0172 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7152 -1.2390 2.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9153 -2.0131 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -2.0674 1.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4698 -3.2398 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -3.7699 2.8746 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5338 -4.2454 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -4.5712 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 -5.1585 3.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4925 -4.1030 4.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -5.8653 3.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8204 -6.3096 5.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -4.9564 3.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6449 -4.5044 5.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -2.4170 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5215 -3.3380 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 1.2995 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.6902 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 1.0624 -4.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.7389 -4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -2.6575 -5.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -2.6369 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -5.1671 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -5.5579 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 -4.7600 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -5.4571 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4466 -3.7295 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -5.7092 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -5.2760 3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 -6.3656 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4309 -3.8185 4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 -4.9127 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2476 -3.1837 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -2.8112 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -2.1472 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -3.8226 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -2.5043 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 -0.2664 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -1.0038 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.2442 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.7045 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0159 0.2426 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 0.6158 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.3007 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 3.1105 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 3.6856 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 5.6855 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 5.3838 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 7.4457 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 8.8597 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 8.4052 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 7.7739 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 10.5373 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 9.4238 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 11.2710 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 10.2154 3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 9.9142 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 7.7959 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 7.1699 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 5.0431 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 3.3338 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 3.8676 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 4.5722 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 2.0036 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 2.2879 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 3.5780 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.5112 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 2.2724 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -1.5031 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -0.4127 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 -0.0581 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -0.3214 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 0.8388 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 1.7489 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.4012 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -0.2404 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 -1.8635 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -2.4664 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -5.5916 -5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -3.7514 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -5.4824 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -4.4137 -5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -3.9123 -6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.0554 -6.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -2.2148 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -1.0530 -4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -4.5316 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -3.4526 -6.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -3.3275 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -3.4844 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.0542 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5383 -1.1826 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.0265 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7270 0.8955 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7142 -0.9213 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6579 -2.8283 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 -1.4594 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -2.9690 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.6667 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -5.3043 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 -5.8303 3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -4.5257 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -6.7537 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -5.8457 5.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 -5.5627 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -3.9216 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -2.9379 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -3.6354 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
37 38 1 0
14 16 1 1
39 40 1 0
51 52 1 1
19 18 1 0
41 43 1 6
51 54 1 0
9 10 2 0
54 55 1 0
9 8 1 0
55 11 1 0
22 49 1 0
43 44 2 0
30 29 1 0
43 45 1 0
52 53 1 0
33 34 1 0
18 11 1 0
22 21 1 0
49 51 1 0
19 20 2 0
20 21 1 0
23 46 1 0
30 31 1 0
31 32 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 81 1 0
81 83 1 0
76 83 1 0
81 82 1 0
83 84 1 0
76 75 1 0
32 35 1 0
79 80 1 0
35 37 1 0
23 22 1 0
46 47 1 0
47 48 1 0
48 49 1 0
26 28 1 0
37 39 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 74 1 0
74 85 1 0
69 85 1 0
74 75 1 0
85 86 1 0
30 39 1 0
69 68 1 0
18 17 1 0
11 12 1 0
26 25 1 0
28 41 1 0
41 46 1 0
23 25 1 0
7 56 1 0
56 57 1 0
57 59 1 0
61 6 1 0
7 6 1 0
59 60 1 0
59 61 1 0
12 13 1 0
61 62 1 0
26 27 1 0
6 5 1 0
28 29 1 0
57 58 1 0
13 14 1 0
23 24 1 1
14 17 1 0
49 50 1 6
19 51 1 0
14 15 1 0
32 33 1 0
4 3 1 0
3 2 1 0
2 67 1 0
67 65 1 0
65 63 1 0
4 63 1 0
67 68 1 0
65 66 1 0
63 64 1 0
11 9 1 6
35 36 1 0
2 1 1 0
41 42 1 0
72 73 1 0
7 8 1 0
4 5 1 0
30119 1 6
32120 1 6
35124 1 1
37126 1 1
39128 1 1
33121 1 0
33122 1 0
36125 1 0
38127 1 0
40129 1 0
34123 1 0
18106 1 1
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
17104 1 0
17105 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
22110 1 1
20107 1 0
21108 1 0
21109 1 0
46134 1 6
47135 1 0
47136 1 0
48137 1 0
48138 1 0
26116 1 6
28118 1 6
25114 1 0
25115 1 0
27117 1 0
24111 1 0
24112 1 0
24113 1 0
50139 1 0
50140 1 0
50141 1 0
15 98 1 0
15 99 1 0
15100 1 0
42130 1 0
42131 1 0
42132 1 0
16101 1 0
16102 1 0
16103 1 0
52142 1 0
52143 1 0
7 93 1 1
45133 1 0
53144 1 0
76168 1 1
78169 1 0
78170 1 0
79171 1 6
81173 1 6
83175 1 6
82174 1 0
84176 1 0
80172 1 0
69162 1 6
71163 1 0
71164 1 0
72165 1 1
74167 1 1
85177 1 6
86178 1 0
57149 1 6
59153 1 6
61155 1 1
6 92 1 1
60154 1 0
62156 1 0
58150 1 0
58151 1 0
58152 1 0
4 91 1 6
2 90 1 6
67161 1 6
63157 1 1
66160 1 0
64158 1 0
65159 1 1
1 87 1 0
1 88 1 0
1 89 1 0
73166 1 0
M END
PDB for NP0024015 (Arillatanoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.254 0.652 -3.332 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.622 -0.774 -3.721 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.430 -1.570 -3.709 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.598 -2.824 -4.388 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.658 -3.803 -3.938 0.00 0.00 O+0 HETATM 6 C UNK 0 0.615 -3.323 -3.468 0.00 0.00 C+0 HETATM 7 C UNK 0 1.415 -4.545 -2.942 0.00 0.00 C+0 HETATM 8 O UNK 0 2.551 -4.119 -2.178 0.00 0.00 O+0 HETATM 9 C UNK 0 2.326 -3.918 -0.849 0.00 0.00 C+0 HETATM 10 O UNK 0 1.249 -4.118 -0.304 0.00 0.00 O+0 HETATM 11 C UNK 0 3.610 -3.428 -0.142 0.00 0.00 C+0 HETATM 12 C UNK 0 4.586 -4.630 -0.201 0.00 0.00 C+0 HETATM 13 C UNK 0 5.786 -4.530 0.734 0.00 0.00 C+0 HETATM 14 C UNK 0 5.391 -4.264 2.196 0.00 0.00 C+0 HETATM 15 C UNK 0 4.650 -5.469 2.805 0.00 0.00 C+0 HETATM 16 C UNK 0 6.671 -4.031 3.023 0.00 0.00 C+0 HETATM 17 C UNK 0 4.522 -2.991 2.249 0.00 0.00 C+0 HETATM 18 C UNK 0 3.283 -3.024 1.324 0.00 0.00 C+0 HETATM 19 C UNK 0 2.475 -1.718 1.438 0.00 0.00 C+0 HETATM 20 C UNK 0 1.519 -1.656 2.383 0.00 0.00 C+0 HETATM 21 C UNK 0 0.536 -0.547 2.576 0.00 0.00 C+0 HETATM 22 C UNK 0 0.764 0.720 1.717 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.458 1.771 1.756 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.776 1.042 2.153 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.163 2.783 2.908 0.00 0.00 C+0 HETATM 26 C UNK 0 0.586 4.013 2.408 0.00 0.00 C+0 HETATM 27 O UNK 0 1.049 4.747 3.542 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.275 4.877 1.444 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.996 5.870 2.205 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.494 7.202 2.021 0.00 0.00 C+0 HETATM 31 O UNK 0 0.846 7.286 2.511 0.00 0.00 O+0 HETATM 32 C UNK 0 1.390 8.600 2.316 0.00 0.00 C+0 HETATM 33 C UNK 0 2.869 8.589 2.734 0.00 0.00 C+0 HETATM 34 O UNK 0 3.529 9.808 2.413 0.00 0.00 O+0 HETATM 35 C UNK 0 0.594 9.636 3.135 0.00 0.00 C+0 HETATM 36 O UNK 0 1.087 10.957 2.885 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.897 9.572 2.789 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.081 10.125 1.471 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.417 8.136 2.828 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.755 8.115 2.305 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.284 4.029 0.598 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.711 4.063 1.197 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.462 4.722 -0.760 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.056 5.828 -1.078 0.00 0.00 O+0 HETATM 45 O UNK 0 -2.182 4.002 -1.643 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.728 2.555 0.400 0.00 0.00 C+0 HETATM 47 C UNK 0 0.425 2.565 -0.637 0.00 0.00 C+0 HETATM 48 C UNK 0 1.626 1.678 -0.391 0.00 0.00 C+0 HETATM 49 C UNK 0 1.336 0.345 0.313 0.00 0.00 C+0 HETATM 50 C UNK 0 0.273 -0.451 -0.492 0.00 0.00 C+0 HETATM 51 C UNK 0 2.716 -0.536 0.473 0.00 0.00 C+0 HETATM 52 C UNK 0 3.892 0.312 1.088 0.00 0.00 C+0 HETATM 53 O UNK 0 4.437 1.264 0.178 0.00 0.00 O+0 HETATM 54 C UNK 0 3.179 -1.054 -0.928 0.00 0.00 C+0 HETATM 55 C UNK 0 4.190 -2.203 -0.880 0.00 0.00 C+0 HETATM 56 O UNK 0 1.822 -5.424 -4.006 0.00 0.00 O+0 HETATM 57 C UNK 0 2.546 -4.833 -5.089 0.00 0.00 C+0 HETATM 58 C UNK 0 4.013 -4.604 -4.722 0.00 0.00 C+0 HETATM 59 C UNK 0 1.835 -3.597 -5.656 0.00 0.00 C+0 HETATM 60 O UNK 0 2.636 -2.928 -6.635 0.00 0.00 O+0 HETATM 61 C UNK 0 1.464 -2.617 -4.541 0.00 0.00 C+0 HETATM 62 O UNK 0 0.822 -1.482 -5.144 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.014 -3.436 -4.196 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.935 -3.035 -5.229 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.587 -2.952 -2.862 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.897 -3.516 -2.653 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.687 -1.412 -2.797 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.484 -0.970 -1.442 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.617 -1.138 -0.580 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.694 0.036 0.238 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.789 -0.017 1.158 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.715 -1.239 2.083 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.915 -2.013 1.922 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.454 -2.067 1.780 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.470 -3.240 2.615 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.163 -3.770 2.875 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.534 -4.245 1.695 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.152 -4.571 1.910 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.863 -5.159 3.298 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.493 -4.103 4.203 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.100 -5.865 3.858 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.820 -6.310 5.197 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.345 -4.956 3.844 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.645 -4.504 5.180 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.441 -2.417 0.281 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.521 -3.338 -0.003 0.00 0.00 O+0 HETATM 87 H UNK 0 -3.136 1.300 -3.318 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.773 0.690 -2.351 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.530 1.062 -4.044 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.996 -0.739 -4.752 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.424 -2.658 -5.458 0.00 0.00 H+0 HETATM 92 H UNK 0 0.432 -2.637 -2.635 0.00 0.00 H+0 HETATM 93 H UNK 0 0.756 -5.167 -2.326 0.00 0.00 H+0 HETATM 94 H UNK 0 4.043 -5.558 0.023 0.00 0.00 H+0 HETATM 95 H UNK 0 4.957 -4.760 -1.227 0.00 0.00 H+0 HETATM 96 H UNK 0 6.370 -5.457 0.664 0.00 0.00 H+0 HETATM 97 H UNK 0 6.447 -3.729 0.376 0.00 0.00 H+0 HETATM 98 H UNK 0 3.724 -5.709 2.275 0.00 0.00 H+0 HETATM 99 H UNK 0 4.385 -5.276 3.851 0.00 0.00 H+0 HETATM 100 H UNK 0 5.279 -6.366 2.783 0.00 0.00 H+0 HETATM 101 H UNK 0 6.431 -3.818 4.071 0.00 0.00 H+0 HETATM 102 H UNK 0 7.322 -4.913 3.001 0.00 0.00 H+0 HETATM 103 H UNK 0 7.248 -3.184 2.636 0.00 0.00 H+0 HETATM 104 H UNK 0 4.199 -2.811 3.284 0.00 0.00 H+0 HETATM 105 H UNK 0 5.164 -2.147 1.987 0.00 0.00 H+0 HETATM 106 H UNK 0 2.644 -3.823 1.728 0.00 0.00 H+0 HETATM 107 H UNK 0 1.368 -2.504 3.051 0.00 0.00 H+0 HETATM 108 H UNK 0 0.526 -0.266 3.636 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.434 -1.004 2.353 0.00 0.00 H+0 HETATM 110 H UNK 0 1.587 1.244 2.218 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.642 1.704 2.170 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.016 0.243 1.447 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.719 0.616 3.161 0.00 0.00 H+0 HETATM 114 H UNK 0 0.403 2.301 3.715 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.083 3.111 3.407 0.00 0.00 H+0 HETATM 116 H UNK 0 1.484 3.686 1.876 0.00 0.00 H+0 HETATM 117 H UNK 0 1.103 5.686 3.271 0.00 0.00 H+0 HETATM 118 H UNK 0 0.440 5.384 0.782 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.535 7.446 0.952 0.00 0.00 H+0 HETATM 120 H UNK 0 1.352 8.860 1.249 0.00 0.00 H+0 HETATM 121 H UNK 0 2.970 8.405 3.809 0.00 0.00 H+0 HETATM 122 H UNK 0 3.396 7.774 2.226 0.00 0.00 H+0 HETATM 123 H UNK 0 2.948 10.537 2.719 0.00 0.00 H+0 HETATM 124 H UNK 0 0.715 9.424 4.205 0.00 0.00 H+0 HETATM 125 H UNK 0 0.590 11.271 2.098 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.475 10.215 3.460 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.011 9.914 1.240 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.464 7.796 3.870 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.004 7.170 2.278 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.182 5.043 1.050 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.365 3.334 0.704 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.730 3.868 2.271 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.234 4.572 -2.439 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.533 2.004 -0.109 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.002 2.288 -1.611 0.00 0.00 H+0 HETATM 136 H UNK 0 0.817 3.578 -0.788 0.00 0.00 H+0 HETATM 137 H UNK 0 2.129 1.511 -1.351 0.00 0.00 H+0 HETATM 138 H UNK 0 2.316 2.272 0.216 0.00 0.00 H+0 HETATM 139 H UNK 0 0.228 -1.503 -0.196 0.00 0.00 H+0 HETATM 140 H UNK 0 0.477 -0.413 -1.567 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.735 -0.058 -0.364 0.00 0.00 H+0 HETATM 142 H UNK 0 4.732 -0.321 1.369 0.00 0.00 H+0 HETATM 143 H UNK 0 3.589 0.839 1.996 0.00 0.00 H+0 HETATM 144 H UNK 0 5.131 1.749 0.659 0.00 0.00 H+0 HETATM 145 H UNK 0 2.329 -1.401 -1.519 0.00 0.00 H+0 HETATM 146 H UNK 0 3.611 -0.240 -1.521 0.00 0.00 H+0 HETATM 147 H UNK 0 5.118 -1.863 -0.408 0.00 0.00 H+0 HETATM 148 H UNK 0 4.459 -2.466 -1.911 0.00 0.00 H+0 HETATM 149 H UNK 0 2.559 -5.592 -5.882 0.00 0.00 H+0 HETATM 150 H UNK 0 4.146 -3.751 -4.052 0.00 0.00 H+0 HETATM 151 H UNK 0 4.422 -5.482 -4.212 0.00 0.00 H+0 HETATM 152 H UNK 0 4.615 -4.414 -5.617 0.00 0.00 H+0 HETATM 153 H UNK 0 0.918 -3.912 -6.168 0.00 0.00 H+0 HETATM 154 H UNK 0 2.209 -2.055 -6.758 0.00 0.00 H+0 HETATM 155 H UNK 0 2.376 -2.215 -4.084 0.00 0.00 H+0 HETATM 156 H UNK 0 0.285 -1.053 -4.445 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.987 -4.532 -4.221 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.630 -3.453 -6.058 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.951 -3.328 -2.053 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.333 -3.484 -3.531 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.670 -1.054 -3.130 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.538 -1.183 -1.174 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.731 0.027 0.600 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.727 0.896 1.760 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.714 -0.921 3.132 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.658 -2.828 1.435 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.576 -1.459 2.030 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.576 -2.969 3.341 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.564 -3.667 1.730 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.894 -5.304 1.139 0.00 0.00 H+0 HETATM 171 H UNK 0 0.001 -5.830 3.258 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.476 -4.526 5.086 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.298 -6.754 3.247 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.482 -5.846 5.758 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.206 -5.563 3.535 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.425 -3.922 5.081 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.519 -2.938 0.022 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.379 -3.635 -0.931 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 3 67 1 90 CONECT 3 4 2 CONECT 4 3 63 5 91 CONECT 5 6 4 CONECT 6 61 7 5 92 CONECT 7 56 6 8 93 CONECT 8 9 7 CONECT 9 10 8 11 CONECT 10 9 CONECT 11 55 18 12 9 CONECT 12 11 13 94 95 CONECT 13 12 14 96 97 CONECT 14 16 13 17 15 CONECT 15 14 98 99 100 CONECT 16 14 101 102 103 CONECT 17 18 14 104 105 CONECT 18 19 11 17 106 CONECT 19 18 20 51 CONECT 20 19 21 107 CONECT 21 22 20 108 109 CONECT 22 49 21 23 110 CONECT 23 46 22 25 24 CONECT 24 23 111 112 113 CONECT 25 26 23 114 115 CONECT 26 28 25 27 116 CONECT 27 26 117 CONECT 28 26 41 29 118 CONECT 29 30 28 CONECT 30 29 31 39 119 CONECT 31 30 32 CONECT 32 31 35 33 120 CONECT 33 34 32 121 122 CONECT 34 33 123 CONECT 35 32 37 36 124 CONECT 36 35 125 CONECT 37 38 35 39 126 CONECT 38 37 127 CONECT 39 40 37 30 128 CONECT 40 39 129 CONECT 41 43 28 46 42 CONECT 42 41 130 131 132 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 133 CONECT 46 23 47 41 134 CONECT 47 46 48 135 136 CONECT 48 47 49 137 138 CONECT 49 22 51 48 50 CONECT 50 49 139 140 141 CONECT 51 52 54 49 19 CONECT 52 51 53 142 143 CONECT 53 52 144 CONECT 54 51 55 145 146 CONECT 55 54 11 147 148 CONECT 56 7 57 CONECT 57 56 59 58 149 CONECT 58 57 150 151 152 CONECT 59 57 60 61 153 CONECT 60 59 154 CONECT 61 6 59 62 155 CONECT 62 61 156 CONECT 63 65 4 64 157 CONECT 64 63 158 CONECT 65 67 63 66 159 CONECT 66 65 160 CONECT 67 2 65 68 161 CONECT 68 69 67 CONECT 69 70 85 68 162 CONECT 70 69 71 CONECT 71 70 72 163 164 CONECT 72 71 74 73 165 CONECT 73 72 166 CONECT 74 72 85 75 167 CONECT 75 76 74 CONECT 76 77 83 75 168 CONECT 77 76 78 CONECT 78 77 79 169 170 CONECT 79 78 81 80 171 CONECT 80 79 172 CONECT 81 79 83 82 173 CONECT 82 81 174 CONECT 83 81 76 84 175 CONECT 84 83 176 CONECT 85 74 69 86 177 CONECT 86 85 178 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 4 CONECT 92 6 CONECT 93 7 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 22 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 30 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 39 CONECT 129 40 CONECT 130 42 CONECT 131 42 CONECT 132 42 CONECT 133 45 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 48 CONECT 138 48 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 54 CONECT 146 54 CONECT 147 55 CONECT 148 55 CONECT 149 57 CONECT 150 58 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 63 CONECT 158 64 CONECT 159 65 CONECT 160 66 CONECT 161 67 CONECT 162 69 CONECT 163 71 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 76 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 84 CONECT 177 85 CONECT 178 86 MASTER 0 0 0 0 0 0 0 0 178 0 374 0 END SMILES for NP0024015 (Arillatanoside A)[H]OC(=O)[C@]1(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[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H] INCHI for NP0024015 (Arillatanoside A)InChI=1S/C58H92O28/c1-22-32(64)36(68)44(84-48-40(72)37(69)42(23(2)80-48)82-47-41(73)43(28(63)20-78-47)83-46-38(70)33(65)27(62)19-77-46)50(79-22)86-52(76)57-13-12-53(3,4)16-25(57)24-8-9-30-54(5)17-26(61)45(85-49-39(71)35(67)34(66)29(18-59)81-49)56(7,51(74)75)31(54)10-11-55(30,6)58(24,21-60)15-14-57/h8,22-23,25-50,59-73H,9-21H2,1-7H3,(H,74,75)/t22-,23-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,54-,55-,56+,57+,58+/m1/s1 3D Structure for NP0024015 (Arillatanoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1237.3460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1236.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]1(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[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O28/c1-22-32(64)36(68)44(84-48-40(72)37(69)42(23(2)80-48)82-47-41(73)43(28(63)20-78-47)83-46-38(70)33(65)27(62)19-77-46)50(79-22)86-52(76)57-13-12-53(3,4)16-25(57)24-8-9-30-54(5)17-26(61)45(85-49-39(71)35(67)34(66)29(18-59)81-49)56(7,51(74)75)31(54)10-11-55(30,6)58(24,21-60)15-14-57/h8,22-23,25-50,59-73H,9-21H2,1-7H3,(H,74,75)/t22-,23-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,54-,55-,56+,57+,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FOBASSCBBQZXAS-PHGMUYNRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
