Showing NP-Card for Conyzasaponin I (NP0026783)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:35:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Conyzasaponin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Conyzasaponin I is found in Conyza blinii. Conyzasaponin I was first documented in 2003 (Su, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026783 (Conyzasaponin I)
Mrv1652306192120353D
195205 0 0 0 0 999 V2000
1.0233 1.3915 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 1.9552 1.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4392 1.7819 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 0.4515 0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1302 0.4076 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 0.6674 -1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0709 2.1740 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2137 2.5095 -2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 3.0951 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 3.4126 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3943 -3.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6903 4.7926 -4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8494 5.9329 -3.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 5.8438 -4.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5109 6.5054 -2.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 6.6167 -5.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 4.3689 -4.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6950 3.4028 -3.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0378 2.0195 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 1.8284 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 0.5480 -1.9914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4204 -0.5382 -3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1463 -1.9266 -2.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7185 -2.5124 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -1.6632 -2.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5551 -2.6467 -3.4711 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9179 -2.4883 -3.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -4.1076 -3.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0862 -4.4839 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -5.3028 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 -4.5275 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 -5.3255 -1.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7732 -4.4427 -1.4589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8169 -3.9925 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 -5.8553 0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5575 -6.7206 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 -6.6053 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9277 -6.8049 1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 -8.1688 2.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4502 -8.5316 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6674 -9.8805 2.5963 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2321 -10.0877 4.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3890 -11.4552 4.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 -9.6743 4.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4152 -9.7439 5.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -8.2625 3.6775 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1452 -7.9580 3.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9257 -5.7947 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7426 -6.6105 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -4.2829 -3.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8835 -5.4221 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -4.7316 -5.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7285 -4.9883 -6.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -2.9164 -3.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3179 -3.0585 -4.1390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2941 -1.7209 -4.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0891 -0.5759 -3.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0345 -0.8622 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 0.8805 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 1.1084 -5.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 0.9675 -4.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4987 2.3676 -4.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4264 2.4902 -1.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 1.8279 -3.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4106 0.3734 -3.2583 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2861 0.2837 -4.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -0.1928 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2028 -0.3188 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -0.1000 2.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6331 -1.4857 2.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 0.0105 3.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0474 -0.9624 2.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 1.4284 3.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3991 2.2657 3.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 3.2141 4.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0015 4.1607 4.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 5.2332 3.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2906 6.1284 4.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3041 7.1311 5.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 5.3220 6.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6138 5.8508 6.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 7.1782 7.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8959 8.1517 6.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 8.0869 6.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7010 9.1503 5.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 8.3013 7.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4648 8.1367 7.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 7.2970 8.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1449 7.6181 9.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 7.3441 8.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6716 8.5978 9.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 3.8785 5.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1496 3.1346 6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.6079 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 1.8435 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 0.3123 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 3.0391 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.2029 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 0.3058 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8523 2.8063 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 4.9588 -3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 4.8500 -5.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 5.9061 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 6.8945 -3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 7.5457 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 5.9779 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 6.5078 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 6.5566 -5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 7.6770 -5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 6.2153 -6.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 4.0913 -5.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 4.2754 -4.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 3.8407 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 2.6520 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.7804 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.2074 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 -0.1764 -3.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -3.0061 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -3.2675 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -1.7559 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 -0.6653 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -1.6321 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -2.3691 -4.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -2.9420 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -4.7539 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -6.1559 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5924 -6.1541 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7406 -3.5536 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6983 -4.9900 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9870 -3.5007 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5125 -5.0254 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3446 -7.2389 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 -7.5767 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -8.8065 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1467 -10.5697 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 -10.0997 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8615 -9.4878 4.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9535 -11.5320 5.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -10.3888 3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -9.3098 5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 -7.5332 4.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -7.1458 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 -4.9430 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -6.0600 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -5.6771 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 -5.1657 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.3358 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -3.9874 -5.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -5.6635 -5.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -4.1598 -6.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -2.3877 -4.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -3.7751 -4.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -3.4445 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -1.4655 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -1.8679 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -1.1554 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.6809 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 0.0053 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 0.4126 -6.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 1.0175 -5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 2.1019 -5.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2868 -5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 0.6369 -3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 2.3160 -5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 2.6934 -5.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 2.4315 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 1.8444 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -0.2198 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5743 0.6111 -5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -1.2082 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 -0.0100 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 0.4548 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -1.5059 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -0.2539 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -1.8004 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 1.4281 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 2.6710 5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 5.8008 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 4.8214 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 6.6574 4.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 7.7400 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 5.3124 6.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 7.3691 7.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 7.1121 5.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1532 8.9908 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4301 10.1507 5.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7726 9.1333 4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 9.3228 7.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 8.0714 8.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 6.2879 8.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 8.3225 10.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 6.5513 9.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 8.7336 9.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 3.8599 5.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 3.6636 7.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
46 47 1 0 0 0 0
84 83 1 0 0 0 0
83 82 1 0 0 0 0
82 90 1 0 0 0 0
71 69 1 0 0 0 0
71 73 1 0 0 0 0
2 73 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 69 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
73 74 1 0 0 0 0
71 72 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
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82 81 1 0 0 0 0
92 75 1 0 0 0 0
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23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
78 80 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
23 24 1 1 0 0 0
6 67 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
67 65 1 0 0 0 0
50 52 1 0 0 0 0
65 64 1 0 0 0 0
22117 1 6 0 0 0
64 63 1 0 0 0 0
57 58 1 1 0 0 0
19 59 1 0 0 0 0
63 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
67 68 1 0 0 0 0
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78 79 1 0 0 0 0
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92 93 1 0 0 0 0
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26 27 1 0 0 0 0
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14 15 1 1 0 0 0
11 9 1 1 0 0 0
88 90 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
88 86 1 0 0 0 0
9 10 2 0 0 0 0
86 84 1 0 0 0 0
52 53 1 0 0 0 0
46 44 1 0 0 0 0
59 60 1 6 0 0 0
46 39 1 0 0 0 0
33 34 1 0 0 0 0
39 40 1 0 0 0 0
90 91 1 0 0 0 0
75 74 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
91193 1 0 0 0 0
90192 1 1 0 0 0
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82183 1 1 0 0 0
86188 1 1 0 0 0
87189 1 0 0 0 0
88190 1 6 0 0 0
89191 1 0 0 0 0
75177 1 1 0 0 0
78180 1 6 0 0 0
79181 1 0 0 0 0
80182 1 1 0 0 0
92194 1 6 0 0 0
93195 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
70173 1 0 0 0 0
69172 1 1 0 0 0
2 97 1 1 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
4 98 1 6 0 0 0
73176 1 1 0 0 0
71174 1 1 0 0 0
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68171 1 0 0 0 0
6 99 1 6 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
7100 1 1 0 0 0
65168 1 6 0 0 0
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67170 1 6 0 0 0
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37133 1 6 0 0 0
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35131 1 1 0 0 0
30126 1 6 0 0 0
48143 1 1 0 0 0
49144 1 0 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
32127 1 6 0 0 0
26123 1 6 0 0 0
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56154 1 0 0 0 0
56155 1 0 0 0 0
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16110 1 0 0 0 0
53150 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
60161 1 0 0 0 0
34130 1 0 0 0 0
M END
3D MOL for NP0026783 (Conyzasaponin I)
RDKit 3D
195205 0 0 0 0 0 0 0 0999 V2000
1.0233 1.3915 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 1.9552 1.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4392 1.7819 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 0.4515 0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1302 0.4076 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 0.6674 -1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0709 2.1740 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8494 5.9329 -3.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0208 -0.1928 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2028 -0.3188 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -0.1000 2.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7893 3.2141 4.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0015 4.1607 4.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 5.2332 3.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 6.1284 4.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3041 7.1311 5.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 5.3220 6.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6138 5.8508 6.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 7.1782 7.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8959 8.1517 6.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 8.0869 6.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7010 9.1503 5.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 8.3013 7.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4648 8.1367 7.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 7.2970 8.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1449 7.6181 9.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 7.3441 8.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6716 8.5978 9.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 3.8785 5.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1496 3.1346 6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.6079 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0782 0.3123 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2688 0.2868 -5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 0.6369 -3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 2.3160 -5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 2.6934 -5.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 2.4315 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 1.8444 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -0.2198 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5743 0.6111 -5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -1.2082 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 -0.0100 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4829 1.4281 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6250 4.8214 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5870 7.1121 5.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8885 9.3228 7.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 8.0714 8.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 6.2879 8.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 8.3225 10.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 6.5513 9.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 8.7336 9.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 3.8599 5.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 3.6636 7.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0
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82 81 1 0
92 75 1 0
92 80 1 0
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78 80 1 0
78 77 1 0
77 76 1 0
76 75 1 0
22 21 1 0
57 59 1 0
19 20 2 0
20 21 1 0
23 24 1 1
6 67 1 0
50 51 1 1
28 29 1 0
67 65 1 0
50 52 1 0
65 64 1 0
22117 1 6
64 63 1 0
57 58 1 1
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63 7 1 0
7 6 1 0
7 8 1 0
19 18 1 0
59 61 1 0
61 62 1 0
62 11 1 0
18 11 1 0
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73176 1 1
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21115 1 0
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24118 1 0
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53150 1 0
60159 1 0
60160 1 0
60161 1 0
34130 1 0
M END
3D SDF for NP0026783 (Conyzasaponin I)
Mrv1652306192120353D
195205 0 0 0 0 999 V2000
1.0233 1.3915 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 1.9552 1.8411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4392 1.7819 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 0.4515 0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1302 0.4076 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 0.6674 -1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0709 2.1740 -1.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2137 2.5095 -2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 3.0951 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 3.4126 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3943 -3.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6903 4.7926 -4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8494 5.9329 -3.6047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3656 5.8438 -4.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5109 6.5054 -2.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 6.6167 -5.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 4.3689 -4.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6950 3.4028 -3.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0378 2.0195 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8948 1.8284 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 0.5480 -1.9914 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4204 -0.5382 -3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1463 -1.9266 -2.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7185 -2.5124 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -1.6632 -2.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5551 -2.6467 -3.4711 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9179 -2.4883 -3.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -4.1076 -3.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0862 -4.4839 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -5.3028 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 -4.5275 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 -5.3255 -1.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7732 -4.4427 -1.4589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8169 -3.9925 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 -5.8553 0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5575 -6.7206 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1206 -6.6053 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0715 -8.1688 2.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4502 -8.5316 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6674 -9.8805 2.5963 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2321 -10.0877 4.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3890 -11.4552 4.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 -9.6743 4.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4152 -9.7439 5.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 -8.2625 3.6775 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1452 -7.9580 3.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9257 -5.7947 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7426 -6.6105 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -4.2829 -3.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8835 -5.4221 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -4.7316 -5.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7285 -4.9883 -6.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -2.9164 -3.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3179 -3.0585 -4.1390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2941 -1.7209 -4.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0891 -0.5759 -3.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0345 -0.8622 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 0.8805 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 1.1084 -5.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 0.9675 -4.4514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4987 2.3676 -4.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4264 2.4902 -1.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 1.8279 -3.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4106 0.3734 -3.2583 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2861 0.2837 -4.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -0.1928 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2028 -0.3188 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -0.1000 2.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6331 -1.4857 2.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 0.0105 3.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0474 -0.9624 2.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 1.4284 3.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3991 2.2657 3.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 3.2141 4.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0015 4.1607 4.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 5.2332 3.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2906 6.1284 4.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3041 7.1311 5.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 5.3220 6.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6138 5.8508 6.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 7.1782 7.3220 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8959 8.1517 6.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 8.0869 6.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7010 9.1503 5.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 8.3013 7.5684 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4648 8.1367 7.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 7.2970 8.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1449 7.6181 9.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 7.3441 8.7194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6716 8.5978 9.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 3.8785 5.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1496 3.1346 6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.6079 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 1.8435 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 0.3123 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 3.0391 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.2029 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 0.3058 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8523 2.8063 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 4.9588 -3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 4.8500 -5.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 5.9061 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 6.8945 -3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 7.5457 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 5.9779 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 6.5078 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 6.5566 -5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 7.6770 -5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 6.2153 -6.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 4.0913 -5.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 4.2754 -4.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 3.8407 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 2.6520 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.7804 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.2074 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 -0.1764 -3.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 -3.0061 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -3.2675 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -1.7559 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 -0.6653 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -1.6321 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -2.3691 -4.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -2.9420 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -4.7539 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -6.1559 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5924 -6.1541 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7406 -3.5536 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6983 -4.9900 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9870 -3.5007 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5125 -5.0254 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3446 -7.2389 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 -7.5767 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -8.8065 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1467 -10.5697 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7359 -10.0997 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8615 -9.4878 4.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9535 -11.5320 5.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -10.3888 3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -9.3098 5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 -7.5332 4.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -7.1458 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 -4.9430 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -6.0600 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -5.6771 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 -5.1657 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -6.3358 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -3.9874 -5.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -5.6635 -5.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -4.1598 -6.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -2.3877 -4.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -3.7751 -4.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -3.4445 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -1.4655 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -1.8679 -4.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -1.1554 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.6809 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 0.0053 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 0.4126 -6.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 1.0175 -5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 2.1019 -5.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2868 -5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 0.6369 -3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 2.3160 -5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 2.6934 -5.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 2.4315 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 1.8444 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -0.2198 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5743 0.6111 -5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -1.2082 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9390 -0.0100 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 0.4548 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 -1.5059 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -0.2539 4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -1.8004 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 1.4281 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 2.6710 5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 5.8008 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 4.8214 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 6.6574 4.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 7.7400 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 5.3124 6.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 7.3691 7.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 7.1121 5.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1532 8.9908 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4301 10.1507 5.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7726 9.1333 4.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 9.3228 7.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 8.0714 8.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 6.2879 8.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 8.3225 10.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 6.5513 9.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 8.7336 9.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8602 3.8599 5.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 3.6636 7.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
46 47 1 0 0 0 0
84 83 1 0 0 0 0
83 82 1 0 0 0 0
82 90 1 0 0 0 0
71 69 1 0 0 0 0
71 73 1 0 0 0 0
2 73 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 69 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
73 74 1 0 0 0 0
71 72 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
82 81 1 0 0 0 0
92 75 1 0 0 0 0
92 80 1 0 0 0 0
23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
78 80 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
23 24 1 1 0 0 0
6 67 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
67 65 1 0 0 0 0
50 52 1 0 0 0 0
65 64 1 0 0 0 0
22117 1 6 0 0 0
64 63 1 0 0 0 0
57 58 1 1 0 0 0
19 59 1 0 0 0 0
63 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
67 68 1 0 0 0 0
65 66 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
92 93 1 0 0 0 0
84 85 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
86 87 1 0 0 0 0
26 27 1 0 0 0 0
88 89 1 0 0 0 0
14 15 1 1 0 0 0
11 9 1 1 0 0 0
88 90 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
88 86 1 0 0 0 0
9 10 2 0 0 0 0
86 84 1 0 0 0 0
52 53 1 0 0 0 0
46 44 1 0 0 0 0
59 60 1 6 0 0 0
46 39 1 0 0 0 0
33 34 1 0 0 0 0
39 40 1 0 0 0 0
90 91 1 0 0 0 0
75 74 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
91193 1 0 0 0 0
90192 1 1 0 0 0
84184 1 6 0 0 0
85185 1 0 0 0 0
85186 1 0 0 0 0
85187 1 0 0 0 0
82183 1 1 0 0 0
86188 1 1 0 0 0
87189 1 0 0 0 0
88190 1 6 0 0 0
89191 1 0 0 0 0
75177 1 1 0 0 0
78180 1 6 0 0 0
79181 1 0 0 0 0
80182 1 1 0 0 0
92194 1 6 0 0 0
93195 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
70173 1 0 0 0 0
69172 1 1 0 0 0
2 97 1 1 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
4 98 1 6 0 0 0
73176 1 1 0 0 0
71174 1 1 0 0 0
72175 1 0 0 0 0
68171 1 0 0 0 0
6 99 1 6 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
7100 1 1 0 0 0
65168 1 6 0 0 0
66169 1 0 0 0 0
67170 1 6 0 0 0
45140 1 0 0 0 0
44139 1 6 0 0 0
43138 1 0 0 0 0
42137 1 1 0 0 0
39134 1 6 0 0 0
46141 1 1 0 0 0
47142 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
37133 1 6 0 0 0
36132 1 0 0 0 0
35131 1 1 0 0 0
30126 1 6 0 0 0
48143 1 1 0 0 0
49144 1 0 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
32127 1 6 0 0 0
26123 1 6 0 0 0
28125 1 6 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
54151 1 6 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
20114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
51145 1 0 0 0 0
51146 1 0 0 0 0
51147 1 0 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 0 0 0 0
62165 1 0 0 0 0
18113 1 1 0 0 0
12101 1 0 0 0 0
12102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
17111 1 0 0 0 0
17112 1 0 0 0 0
27124 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
53150 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
60161 1 0 0 0 0
34130 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026783
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[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])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([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/C63H102O30/c1-24-35(70)39(74)42(77)53(85-24)89-47-31(69)22-83-52(44(47)79)88-46-25(2)86-54(43(78)40(46)75)91-49-37(72)30(68)21-84-56(49)93-57(81)63-15-13-58(3,4)17-27(63)26-9-10-34-59(5)18-28(66)50(60(6,23-65)33(59)11-12-62(34,8)61(26,7)14-16-63)92-55-45(80)48(38(73)32(19-64)87-55)90-51-41(76)36(71)29(67)20-82-51/h9,24-25,27-56,64-80H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,59-,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
VUBHWRMYRVQZNR-KWHDICCMSA-N
> <FORMULA>
C63H102O30
> <MOLECULAR_WEIGHT>
1339.479
> <EXACT_MASS>
1338.645591884
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
139.13422982548207
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.08
> <JCHEM_LOGP>
-2.898262892666667
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.998647672869524
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609942553633196
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505493555948
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000002
> <JCHEM_REFRACTIVITY>
310.28349999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.45e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026783 (Conyzasaponin I)
RDKit 3D
195205 0 0 0 0 0 0 0 0999 V2000
1.0233 1.3915 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0026783 (Conyzasaponin I)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 1.023 1.391 1.137 0.00 0.00 C+0 HETATM 2 C UNK 0 2.256 1.955 1.841 0.00 0.00 C+0 HETATM 3 O UNK 0 3.439 1.782 1.045 0.00 0.00 O+0 HETATM 4 C UNK 0 3.909 0.452 0.969 0.00 0.00 C+0 HETATM 5 O UNK 0 5.130 0.408 0.212 0.00 0.00 O+0 HETATM 6 C UNK 0 4.938 0.667 -1.202 0.00 0.00 C+0 HETATM 7 C UNK 0 5.071 2.174 -1.576 0.00 0.00 C+0 HETATM 8 O UNK 0 4.214 2.510 -2.683 0.00 0.00 O+0 HETATM 9 C UNK 0 3.023 3.095 -2.400 0.00 0.00 C+0 HETATM 10 O UNK 0 2.661 3.413 -1.275 0.00 0.00 O+0 HETATM 11 C UNK 0 2.215 3.394 -3.683 0.00 0.00 C+0 HETATM 12 C UNK 0 2.690 4.793 -4.179 0.00 0.00 C+0 HETATM 13 C UNK 0 1.849 5.933 -3.605 0.00 0.00 C+0 HETATM 14 C UNK 0 0.366 5.844 -4.043 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.511 6.505 -2.962 0.00 0.00 C+0 HETATM 16 C UNK 0 0.158 6.617 -5.360 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.075 4.369 -4.255 0.00 0.00 C+0 HETATM 18 C UNK 0 0.695 3.403 -3.330 0.00 0.00 C+0 HETATM 19 C UNK 0 0.038 2.019 -3.235 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.895 1.828 -2.279 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.619 0.548 -1.991 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.420 -0.538 -3.070 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.146 -1.927 -2.752 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.718 -2.512 -1.382 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.692 -1.663 -2.676 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.555 -2.647 -3.471 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.918 -2.488 -3.072 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.088 -4.108 -3.317 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.086 -4.484 -1.928 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.194 -5.303 -1.538 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.384 -4.527 -1.555 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.538 -5.325 -1.247 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.773 -4.443 -1.459 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.817 -3.993 -2.816 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.449 -5.855 0.192 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.557 -6.721 0.446 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.121 -6.605 0.411 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.928 -6.805 1.827 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.072 -8.169 2.232 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.450 -8.532 2.169 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.667 -9.880 2.596 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.232 -10.088 4.046 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.389 -11.455 4.423 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.770 -9.674 4.213 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.415 -9.744 5.603 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.547 -8.262 3.678 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.145 -7.958 3.752 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.926 -5.795 -0.107 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.743 -6.611 -0.067 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.655 -4.283 -3.940 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.884 -5.422 -3.238 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.913 -4.732 -5.420 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.728 -4.988 -6.154 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.843 -2.916 -3.939 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.318 -3.059 -4.139 0.00 0.00 C+0 HETATM 56 C UNK 0 0.294 -1.721 -4.556 0.00 0.00 C+0 HETATM 57 C UNK 0 0.089 -0.576 -3.530 0.00 0.00 C+0 HETATM 58 C UNK 0 1.034 -0.862 -2.322 0.00 0.00 C+0 HETATM 59 C UNK 0 0.469 0.881 -4.177 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.259 1.108 -5.535 0.00 0.00 C+0 HETATM 61 C UNK 0 1.997 0.968 -4.451 0.00 0.00 C+0 HETATM 62 C UNK 0 2.499 2.368 -4.804 0.00 0.00 C+0 HETATM 63 O UNK 0 6.426 2.490 -1.928 0.00 0.00 O+0 HETATM 64 C UNK 0 6.889 1.828 -3.110 0.00 0.00 C+0 HETATM 65 C UNK 0 6.411 0.373 -3.258 0.00 0.00 C+0 HETATM 66 O UNK 0 5.286 0.284 -4.139 0.00 0.00 O+0 HETATM 67 C UNK 0 6.021 -0.193 -1.901 0.00 0.00 C+0 HETATM 68 O UNK 0 7.203 -0.319 -1.090 0.00 0.00 O+0 HETATM 69 C UNK 0 4.242 -0.100 2.368 0.00 0.00 C+0 HETATM 70 O UNK 0 4.633 -1.486 2.285 0.00 0.00 O+0 HETATM 71 C UNK 0 3.032 0.011 3.296 0.00 0.00 C+0 HETATM 72 O UNK 0 2.047 -0.962 2.919 0.00 0.00 O+0 HETATM 73 C UNK 0 2.447 1.428 3.283 0.00 0.00 C+0 HETATM 74 O UNK 0 3.399 2.266 3.969 0.00 0.00 O+0 HETATM 75 C UNK 0 2.789 3.214 4.853 0.00 0.00 C+0 HETATM 76 O UNK 0 2.002 4.161 4.127 0.00 0.00 O+0 HETATM 77 C UNK 0 2.787 5.233 3.607 0.00 0.00 C+0 HETATM 78 C UNK 0 3.291 6.128 4.747 0.00 0.00 C+0 HETATM 79 O UNK 0 2.304 7.131 5.045 0.00 0.00 O+0 HETATM 80 C UNK 0 3.537 5.322 6.037 0.00 0.00 C+0 HETATM 81 O UNK 0 4.614 5.851 6.847 0.00 0.00 O+0 HETATM 82 C UNK 0 4.383 7.178 7.322 0.00 0.00 C+0 HETATM 83 O UNK 0 4.896 8.152 6.408 0.00 0.00 O+0 HETATM 84 C UNK 0 6.318 8.087 6.238 0.00 0.00 C+0 HETATM 85 C UNK 0 6.701 9.150 5.214 0.00 0.00 C+0 HETATM 86 C UNK 0 7.052 8.301 7.568 0.00 0.00 C+0 HETATM 87 O UNK 0 8.465 8.137 7.409 0.00 0.00 O+0 HETATM 88 C UNK 0 6.547 7.297 8.610 0.00 0.00 C+0 HETATM 89 O UNK 0 7.145 7.618 9.879 0.00 0.00 O+0 HETATM 90 C UNK 0 5.022 7.344 8.719 0.00 0.00 C+0 HETATM 91 O UNK 0 4.672 8.598 9.341 0.00 0.00 O+0 HETATM 92 C UNK 0 3.910 3.878 5.689 0.00 0.00 C+0 HETATM 93 O UNK 0 4.150 3.135 6.898 0.00 0.00 O+0 HETATM 94 H UNK 0 0.115 1.608 1.708 0.00 0.00 H+0 HETATM 95 H UNK 0 0.922 1.843 0.147 0.00 0.00 H+0 HETATM 96 H UNK 0 1.078 0.312 0.978 0.00 0.00 H+0 HETATM 97 H UNK 0 2.115 3.039 1.881 0.00 0.00 H+0 HETATM 98 H UNK 0 3.183 -0.203 0.472 0.00 0.00 H+0 HETATM 99 H UNK 0 3.951 0.306 -1.515 0.00 0.00 H+0 HETATM 100 H UNK 0 4.852 2.806 -0.711 0.00 0.00 H+0 HETATM 101 H UNK 0 3.743 4.959 -3.915 0.00 0.00 H+0 HETATM 102 H UNK 0 2.645 4.850 -5.274 0.00 0.00 H+0 HETATM 103 H UNK 0 1.929 5.906 -2.510 0.00 0.00 H+0 HETATM 104 H UNK 0 2.280 6.894 -3.910 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.210 7.546 -2.793 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.434 5.978 -2.005 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.567 6.508 -3.254 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.885 6.557 -5.691 0.00 0.00 H+0 HETATM 109 H UNK 0 0.408 7.677 -5.242 0.00 0.00 H+0 HETATM 110 H UNK 0 0.786 6.215 -6.162 0.00 0.00 H+0 HETATM 111 H UNK 0 0.103 4.091 -5.300 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.157 4.275 -4.101 0.00 0.00 H+0 HETATM 113 H UNK 0 0.595 3.841 -2.326 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.158 2.652 -1.616 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.684 0.780 -1.886 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.274 0.207 -1.011 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.975 -0.176 -3.945 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.748 -3.006 -1.404 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.413 -3.268 -1.016 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.693 -1.756 -0.595 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.942 -0.665 -3.059 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.026 -1.632 -1.630 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.528 -2.369 -4.531 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.996 -2.942 -2.207 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.802 -4.754 -3.843 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.260 -6.156 -2.227 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.592 -6.154 -1.966 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.741 -3.554 -0.821 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.698 -4.990 -1.257 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.987 -3.501 -2.981 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.513 -5.025 0.907 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.345 -7.239 1.252 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.152 -7.577 -0.101 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.468 -8.806 1.572 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.147 -10.570 1.920 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.736 -10.100 2.495 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.862 -9.488 4.715 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.954 -11.532 5.297 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.111 -10.389 3.704 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.540 -9.310 5.664 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.057 -7.533 4.319 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.023 -7.146 3.220 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.739 -4.943 0.560 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.032 -6.060 -0.450 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.956 -5.677 -3.761 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.615 -5.166 -2.210 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.489 -6.336 -3.203 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.503 -3.987 -5.968 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.491 -5.664 -5.431 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.462 -4.160 -6.588 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.198 -2.388 -4.839 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.088 -3.775 -4.931 0.00 0.00 H+0 HETATM 153 H UNK 0 0.179 -3.445 -3.245 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.159 -1.466 -5.518 0.00 0.00 H+0 HETATM 155 H UNK 0 1.362 -1.868 -4.757 0.00 0.00 H+0 HETATM 156 H UNK 0 2.036 -1.155 -2.657 0.00 0.00 H+0 HETATM 157 H UNK 0 0.697 -1.681 -1.694 0.00 0.00 H+0 HETATM 158 H UNK 0 1.154 0.005 -1.667 0.00 0.00 H+0 HETATM 159 H UNK 0 0.087 0.413 -6.305 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.345 1.018 -5.458 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.074 2.102 -5.947 0.00 0.00 H+0 HETATM 162 H UNK 0 2.269 0.287 -5.268 0.00 0.00 H+0 HETATM 163 H UNK 0 2.570 0.637 -3.583 0.00 0.00 H+0 HETATM 164 H UNK 0 3.573 2.316 -5.018 0.00 0.00 H+0 HETATM 165 H UNK 0 2.039 2.693 -5.744 0.00 0.00 H+0 HETATM 166 H UNK 0 6.601 2.432 -3.978 0.00 0.00 H+0 HETATM 167 H UNK 0 7.983 1.844 -3.050 0.00 0.00 H+0 HETATM 168 H UNK 0 7.214 -0.220 -3.710 0.00 0.00 H+0 HETATM 169 H UNK 0 5.574 0.611 -5.010 0.00 0.00 H+0 HETATM 170 H UNK 0 5.622 -1.208 -2.013 0.00 0.00 H+0 HETATM 171 H UNK 0 6.939 -0.010 -0.199 0.00 0.00 H+0 HETATM 172 H UNK 0 5.088 0.455 2.793 0.00 0.00 H+0 HETATM 173 H UNK 0 5.381 -1.506 1.656 0.00 0.00 H+0 HETATM 174 H UNK 0 3.345 -0.254 4.314 0.00 0.00 H+0 HETATM 175 H UNK 0 2.550 -1.800 2.842 0.00 0.00 H+0 HETATM 176 H UNK 0 1.483 1.428 3.809 0.00 0.00 H+0 HETATM 177 H UNK 0 2.117 2.671 5.528 0.00 0.00 H+0 HETATM 178 H UNK 0 2.155 5.801 2.917 0.00 0.00 H+0 HETATM 179 H UNK 0 3.625 4.821 3.032 0.00 0.00 H+0 HETATM 180 H UNK 0 4.192 6.657 4.420 0.00 0.00 H+0 HETATM 181 H UNK 0 2.271 7.740 4.286 0.00 0.00 H+0 HETATM 182 H UNK 0 2.642 5.312 6.675 0.00 0.00 H+0 HETATM 183 H UNK 0 3.308 7.369 7.427 0.00 0.00 H+0 HETATM 184 H UNK 0 6.587 7.112 5.811 0.00 0.00 H+0 HETATM 185 H UNK 0 6.153 8.991 4.278 0.00 0.00 H+0 HETATM 186 H UNK 0 6.430 10.151 5.569 0.00 0.00 H+0 HETATM 187 H UNK 0 7.773 9.133 4.995 0.00 0.00 H+0 HETATM 188 H UNK 0 6.888 9.323 7.934 0.00 0.00 H+0 HETATM 189 H UNK 0 8.821 8.071 8.318 0.00 0.00 H+0 HETATM 190 H UNK 0 6.887 6.288 8.350 0.00 0.00 H+0 HETATM 191 H UNK 0 6.575 8.322 10.255 0.00 0.00 H+0 HETATM 192 H UNK 0 4.682 6.551 9.395 0.00 0.00 H+0 HETATM 193 H UNK 0 3.715 8.734 9.214 0.00 0.00 H+0 HETATM 194 H UNK 0 4.860 3.860 5.140 0.00 0.00 H+0 HETATM 195 H UNK 0 4.797 3.664 7.402 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 73 3 1 97 CONECT 3 2 4 CONECT 4 3 69 5 98 CONECT 5 4 6 CONECT 6 67 7 5 99 CONECT 7 63 6 8 100 CONECT 8 7 9 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 62 18 12 9 CONECT 12 11 13 101 102 CONECT 13 12 14 103 104 CONECT 14 13 17 15 16 CONECT 15 14 105 106 107 CONECT 16 14 108 109 110 CONECT 17 18 14 111 112 CONECT 18 19 11 17 113 CONECT 19 20 59 18 CONECT 20 19 21 114 CONECT 21 22 20 115 116 CONECT 22 23 57 21 117 CONECT 23 25 54 22 24 CONECT 24 23 118 119 120 CONECT 25 26 23 121 122 CONECT 26 28 25 27 123 CONECT 27 26 124 CONECT 28 26 50 29 125 CONECT 29 30 28 CONECT 30 48 31 29 126 CONECT 31 30 32 CONECT 32 31 35 33 127 CONECT 33 34 32 128 129 CONECT 34 33 130 CONECT 35 32 37 36 131 CONECT 36 35 132 CONECT 37 48 35 38 133 CONECT 38 39 37 CONECT 39 38 46 40 134 CONECT 40 41 39 CONECT 41 40 42 135 136 CONECT 42 41 44 43 137 CONECT 43 42 138 CONECT 44 42 46 45 139 CONECT 45 44 140 CONECT 46 47 44 39 141 CONECT 47 46 142 CONECT 48 37 30 49 143 CONECT 49 48 144 CONECT 50 28 54 51 52 CONECT 51 50 145 146 147 CONECT 52 50 53 148 149 CONECT 53 52 150 CONECT 54 50 23 55 151 CONECT 55 54 56 152 153 CONECT 56 55 57 154 155 CONECT 57 56 22 59 58 CONECT 58 57 156 157 158 CONECT 59 57 19 61 60 CONECT 60 59 159 160 161 CONECT 61 59 62 162 163 CONECT 62 61 11 164 165 CONECT 63 64 7 CONECT 64 65 63 166 167 CONECT 65 67 64 66 168 CONECT 66 65 169 CONECT 67 6 65 68 170 CONECT 68 67 171 CONECT 69 71 4 70 172 CONECT 70 69 173 CONECT 71 69 73 72 174 CONECT 72 71 175 CONECT 73 71 2 74 176 CONECT 74 73 75 CONECT 75 92 76 74 177 CONECT 76 77 75 CONECT 77 78 76 178 179 CONECT 78 80 77 79 180 CONECT 79 78 181 CONECT 80 92 78 81 182 CONECT 81 82 80 CONECT 82 83 90 81 183 CONECT 83 84 82 CONECT 84 83 85 86 184 CONECT 85 84 185 186 187 CONECT 86 87 88 84 188 CONECT 87 86 189 CONECT 88 89 90 86 190 CONECT 89 88 191 CONECT 90 82 88 91 192 CONECT 91 90 193 CONECT 92 75 80 93 194 CONECT 93 92 195 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 4 CONECT 99 6 CONECT 100 7 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 15 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 17 CONECT 113 18 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 24 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 30 CONECT 127 32 CONECT 128 33 CONECT 129 33 CONECT 130 34 CONECT 131 35 CONECT 132 36 CONECT 133 37 CONECT 134 39 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 48 CONECT 144 49 CONECT 145 51 CONECT 146 51 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 55 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 58 CONECT 157 58 CONECT 158 58 CONECT 159 60 CONECT 160 60 CONECT 161 60 CONECT 162 61 CONECT 163 61 CONECT 164 62 CONECT 165 62 CONECT 166 64 CONECT 167 64 CONECT 168 65 CONECT 169 66 CONECT 170 67 CONECT 171 68 CONECT 172 69 CONECT 173 70 CONECT 174 71 CONECT 175 72 CONECT 176 73 CONECT 177 75 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 79 CONECT 182 80 CONECT 183 82 CONECT 184 84 CONECT 185 85 CONECT 186 85 CONECT 187 85 CONECT 188 86 CONECT 189 87 CONECT 190 88 CONECT 191 89 CONECT 192 90 CONECT 193 91 CONECT 194 92 CONECT 195 93 MASTER 0 0 0 0 0 0 0 0 195 0 410 0 END SMILES for NP0026783 (Conyzasaponin I)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[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])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([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 NP0026783 (Conyzasaponin I)InChI=1S/C63H102O30/c1-24-35(70)39(74)42(77)53(85-24)89-47-31(69)22-83-52(44(47)79)88-46-25(2)86-54(43(78)40(46)75)91-49-37(72)30(68)21-84-56(49)93-57(81)63-15-13-58(3,4)17-27(63)26-9-10-34-59(5)18-28(66)50(60(6,23-65)33(59)11-12-62(34,8)61(26,7)14-16-63)92-55-45(80)48(38(73)32(19-64)87-55)90-51-41(76)36(71)29(67)20-82-51/h9,24-25,27-56,64-80H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,59-,60-,61+,62+,63-/m0/s1 3D Structure for NP0026783 (Conyzasaponin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H102O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1339.4790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1338.64559 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[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])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([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/C63H102O30/c1-24-35(70)39(74)42(77)53(85-24)89-47-31(69)22-83-52(44(47)79)88-46-25(2)86-54(43(78)40(46)75)91-49-37(72)30(68)21-84-56(49)93-57(81)63-15-13-58(3,4)17-27(63)26-9-10-34-59(5)18-28(66)50(60(6,23-65)33(59)11-12-62(34,8)61(26,7)14-16-63)92-55-45(80)48(38(73)32(19-64)87-55)90-51-41(76)36(71)29(67)20-82-51/h9,24-25,27-56,64-80H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,59-,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VUBHWRMYRVQZNR-KWHDICCMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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