Showing NP-Card for Conyzasaponin O (NP0026787)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:35:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Conyzasaponin O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Conyzasaponin O is found in Conyza blinii. Conyzasaponin O was first documented in 2003 (Su, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026787 (Conyzasaponin O)
Mrv1652306192120353D
213224 0 0 0 0 999 V2000
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57165 1 0 0 0 0
58166 1 0 0 0 0
58167 1 0 0 0 0
20124 1 0 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
24130 1 0 0 0 0
53157 1 0 0 0 0
53158 1 0 0 0 0
53159 1 0 0 0 0
54160 1 0 0 0 0
54161 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
63174 1 0 0 0 0
63175 1 0 0 0 0
64176 1 0 0 0 0
64177 1 0 0 0 0
18123 1 6 0 0 0
12111 1 0 0 0 0
12112 1 0 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
17121 1 0 0 0 0
17122 1 0 0 0 0
27134 1 0 0 0 0
15115 1 0 0 0 0
15116 1 0 0 0 0
15117 1 0 0 0 0
16118 1 0 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
55162 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
34140 1 0 0 0 0
100210 1 1 0 0 0
95204 1 0 0 0 0
95205 1 0 0 0 0
97206 1 0 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
101211 1 0 0 0 0
99209 1 0 0 0 0
42146 1 0 0 0 0
42147 1 0 0 0 0
43148 1 0 0 0 0
M END
3D MOL for NP0026787 (Conyzasaponin O)
RDKit 3D
213224 0 0 0 0 0 0 0 0999 V2000
-0.8983 0.0365 6.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -1.2097 5.8680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9836 -1.4073 6.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -1.2299 5.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2150 -1.4011 5.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -0.1689 5.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5719 0.8135 6.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 2.1681 6.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 2.6490 5.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 1.9914 5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 4.1026 5.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9188 4.9954 6.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 6.0695 6.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 5.5232 6.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 6.7145 6.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 4.6234 7.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 4.7222 4.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 4.5579 4.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6250 3.7380 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 3.1867 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 2.4195 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 2.5538 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3668 1.7290 -1.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0461 0.2322 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 2.3260 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 2.6213 -3.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8418 2.8412 -4.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 1.5058 -4.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5547 1.8484 -5.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0968 -8.3417 -6.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6434 -7.4825 -4.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -5.1711 -3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6996 -5.2325 -3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -3.7500 -4.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9697 -2.8916 -3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.4155 -5.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0381 -2.4082 -4.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 1.3262 -3.5512 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1244 -0.1469 -3.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.1151 -4.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 3.4852 -4.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 1.9243 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9301 1.5487 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 2.4630 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 2.4083 0.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9277 1.0322 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.6080 2.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2096 4.9932 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 3.3488 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 4.2084 4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 0.7076 7.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -0.6480 8.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 -1.2980 7.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9962 -1.2537 7.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -0.5757 5.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8733 -1.4496 4.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.2556 3.9792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2456 -1.8532 2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 -2.4035 3.7444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1870 -2.5164 2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -3.5964 2.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3385 -4.8261 2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -5.5024 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 -4.4130 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4755 -3.7298 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -4.9646 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6727 -0.2221 3.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8729 0.8199 4.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 1.9774 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 1.6485 3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4616 2.8176 2.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 0.5695 2.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0404 0.2158 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2154 0.4477 0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6150 0.4544 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7902 -0.3700 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -0.5621 -1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3240 -1.7798 -2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0478 0.6196 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.6446 -2.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 -0.6530 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1567 -0.5086 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.6599 2.7548 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7431 -1.6385 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 0.0631 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 0.0640 7.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 0.9468 6.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 -2.0570 6.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -0.2267 4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.2835 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 0.6288 7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 5.5003 6.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 4.3864 7.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 6.5547 7.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 6.8567 5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 6.3749 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 7.3940 5.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 7.2934 7.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 3.7277 7.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 4.2891 7.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 5.1607 8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 5.2248 4.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 3.7419 5.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 5.5789 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 3.2744 2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 1.3779 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 2.7731 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 3.5978 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -0.2462 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 0.0836 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 -0.3612 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 3.2737 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 1.6738 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 3.5717 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 2.5308 -5.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 1.7739 -5.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -0.2745 -6.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 1.3075 -7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.4028 -6.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 -0.1606 -5.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 2.0897 -4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6783 -1.5266 -8.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0073 -3.9081 -4.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -6.2566 -5.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 -6.8583 -7.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 -6.7806 -7.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -8.4461 -5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 -5.9286 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 -7.4125 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 -5.4940 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -4.4225 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 -3.3595 -4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -3.1893 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -1.2365 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -1.9166 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 -0.8047 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 -0.2522 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -0.5369 -4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 1.6976 -5.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 2.0594 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 3.9262 -5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 3.0147 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 0.4993 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 1.6755 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 2.2152 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 3.4758 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 0.9948 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.7922 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 0.2030 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 5.0469 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 5.2357 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 5.8163 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 2.3130 3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 3.4953 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 5.2547 4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 3.8996 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 -1.1941 8.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -0.6416 9.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3618 -2.3633 7.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -1.5413 6.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0834 0.3068 5.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -2.0400 4.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -3.2341 4.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -2.0324 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 -3.3157 4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 -3.6353 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -6.0470 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -6.2158 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -3.5911 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -5.5026 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -5.6523 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5291 -3.2843 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -0.2815 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
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73 71 1 0
73 84 1 0
2 84 1 0
2 3 1 0
3 4 1 0
4 71 1 0
50 37 1 0
50 30 1 0
30 31 1 0
31 32 1 0
32 35 1 0
35 37 1 0
30 29 1 0
50 51 1 0
26 28 1 0
4 5 1 0
2 1 1 0
84 85 1 0
73 74 1 0
26 25 1 0
28 52 1 0
52 56 1 0
23 25 1 0
23 56 1 0
80 81 1 0
78 82 1 0
75 74 1 0
102 86 1 0
23 22 1 0
56 57 1 0
57 58 1 0
58 59 1 0
22 59 1 0
102 91 1 0
89 91 1 0
89 88 1 0
88 87 1 0
22 21 1 0
59 61 1 0
19 20 2 0
20 21 1 0
87 86 1 0
23 24 1 1
6 69 1 0
52 53 1 1
28 29 1 0
69 67 1 0
52 54 1 0
67 66 1 0
22127 1 6
66 65 1 0
59 60 1 1
19 61 1 0
65 7 1 0
7 6 1 0
7 8 1 0
19 18 1 0
61 63 1 0
63 64 1 0
64 11 1 0
18 11 1 0
69 70 1 0
67 68 1 0
89 90 1 0
91 92 1 0
102103 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
75 82 1 0
26 27 1 0
75 76 1 0
14 15 1 6
93 92 1 0
11 9 1 1
76 77 1 0
14 16 1 0
9 8 1 0
9 10 2 0
78 79 1 6
54 55 1 0
48 46 1 0
61 62 1 6
48 39 1 0
33 34 1 0
40 41 1 0
41 44 1 0
44 46 1 0
39 38 1 0
96100 1 0
93100 1 0
93 94 1 0
94 95 1 0
96 97 1 6
96 98 1 0
100101 1 0
48 49 1 0
98 99 1 0
78 80 1 0
41 42 1 0
82 83 1 0
42 43 1 0
78 77 1 0
39 40 1 0
96 95 1 0
86 85 1 0
71 72 1 0
6 5 1 0
46 47 1 0
44 45 1 0
32 33 1 0
35 36 1 0
37 38 1 0
82194 1 6
75187 1 1
77188 1 0
77189 1 0
79190 1 0
80191 1 0
80192 1 0
83195 1 0
81193 1 0
93203 1 6
86197 1 6
89200 1 1
90201 1 0
91202 1 6
102212 1 1
103213 1 0
88198 1 0
88199 1 0
72185 1 0
71184 1 1
2107 1 1
1104 1 0
1105 1 0
1106 1 0
4108 1 6
84196 1 6
73186 1 1
70183 1 0
6109 1 6
66178 1 0
66179 1 0
7110 1 1
67180 1 6
68181 1 0
69182 1 1
47152 1 0
46151 1 1
45150 1 0
44149 1 6
39144 1 1
48153 1 6
49154 1 0
41145 1 1
37143 1 6
36142 1 0
35141 1 6
30136 1 6
50155 1 1
51156 1 0
33138 1 0
33139 1 0
32137 1 6
26133 1 1
28135 1 6
25131 1 0
25132 1 0
56163 1 6
57164 1 0
57165 1 0
58166 1 0
58167 1 0
20124 1 0
21125 1 0
21126 1 0
24128 1 0
24129 1 0
24130 1 0
53157 1 0
53158 1 0
53159 1 0
54160 1 0
54161 1 0
60168 1 0
60169 1 0
60170 1 0
63174 1 0
63175 1 0
64176 1 0
64177 1 0
18123 1 6
12111 1 0
12112 1 0
13113 1 0
13114 1 0
17121 1 0
17122 1 0
27134 1 0
15115 1 0
15116 1 0
15117 1 0
16118 1 0
16119 1 0
16120 1 0
55162 1 0
62171 1 0
62172 1 0
62173 1 0
34140 1 0
100210 1 1
95204 1 0
95205 1 0
97206 1 0
98207 1 0
98208 1 0
101211 1 0
99209 1 0
42146 1 0
42147 1 0
43148 1 0
M END
3D SDF for NP0026787 (Conyzasaponin O)
Mrv1652306192120353D
213224 0 0 0 0 999 V2000
-0.8983 0.0365 6.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -1.2097 5.8680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9836 -1.4073 6.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -1.2299 5.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2150 -1.4011 5.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0026787
> <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])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H110O35/c1-27-45(97-53-42(82)46(32(76)21-90-53)98-58-50(85)67(88,23-72)25-92-58)48(100-59-51(86)68(89,24-73)26-93-59)44(84)55(94-27)101-49-37(77)31(75)20-91-57(49)103-60(87)66-14-12-61(2,3)16-29(66)28-8-9-36-62(4)17-30(74)52(63(5,22-71)35(62)10-11-65(36,7)64(28,6)13-15-66)102-56-43(83)47(39(79)34(19-70)96-56)99-54-41(81)40(80)38(78)33(18-69)95-54/h8,27,29-59,69-86,88-89H,9-26H2,1-7H3/t27-,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-,57-,58-,59-,62-,63-,64+,65+,66-,67-,68-/m0/s1
> <INCHI_KEY>
PWRDLHLAHYWQCR-VKDGBHAWSA-N
> <FORMULA>
C68H110O35
> <MOLECULAR_WEIGHT>
1487.593
> <EXACT_MASS>
1486.682765242
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
150.04634100906472
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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>
-0.20
> <JCHEM_LOGP>
-5.357670275666665
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.754719407689473
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.351915578144853
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476947858978493
> <JCHEM_POLAR_SURFACE_AREA>
550.8900000000002
> <JCHEM_REFRACTIVITY>
338.7167999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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 NP0026787 (Conyzasaponin O)
RDKit 3D
213224 0 0 0 0 0 0 0 0999 V2000
-0.8983 0.0365 6.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -1.2097 5.8680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9836 -1.4073 6.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -1.2299 5.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2150 -1.4011 5.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -0.1689 5.5460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5719 0.8135 6.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 2.1681 6.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 2.6490 5.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 1.9914 5.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 4.1026 5.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9188 4.9954 6.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 6.0695 6.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 5.5232 6.2118 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 6.7145 6.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 4.6234 7.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 4.7222 4.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 4.5579 4.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6250 3.7380 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 3.1867 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 2.4195 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 2.5538 0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3668 1.7290 -1.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0461 0.2322 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 2.3260 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 2.6213 -3.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8418 2.8412 -4.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 1.5058 -4.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5029 0.2740 -4.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1189 -0.1036 -5.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9807 0.9339 -5.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 0.5292 -6.7155 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3712 0.5808 -5.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 1.8484 -5.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -0.8390 -7.3846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6726 -0.7443 -8.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 -1.9507 -6.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9090 -2.4164 -5.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 -3.7192 -5.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0568 -4.6735 -6.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 -6.0131 -5.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1775 -6.9844 -7.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -8.3417 -6.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4762 -6.1490 -5.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6434 -7.4825 -4.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -5.1711 -3.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6996 -5.2325 -3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -3.7500 -4.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9697 -2.8916 -3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.4155 -5.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0381 -2.4082 -4.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 1.3262 -3.5512 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1244 -0.1469 -3.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.1151 -4.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 3.4852 -4.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 1.9243 -2.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9301 1.5487 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 2.4630 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 2.4083 0.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9277 1.0322 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 3.6080 2.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2096 4.9932 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 3.3488 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 4.2084 4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 0.7076 7.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -0.6480 8.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 -1.2980 7.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9962 -1.2537 7.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -0.5757 5.7457 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8733 -1.4496 4.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.2556 3.9792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2456 -1.8532 2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 -2.4035 3.7444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1870 -2.5164 2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -3.5964 2.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3385 -4.8261 2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -5.5024 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 -4.4130 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4755 -3.7298 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -4.9646 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -3.9020 -2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -3.4773 0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0106 -3.9447 0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -1.2039 4.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1034 -1.3564 4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -0.2221 3.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8729 0.8199 4.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 1.9774 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 1.6485 3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4616 2.8176 2.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 0.5695 2.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0404 0.2158 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2154 0.4477 0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6150 0.4544 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7902 -0.3700 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -0.5621 -1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3240 -1.7798 -2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0478 0.6196 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.6446 -2.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 -0.6530 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1567 -0.5086 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.6599 2.7548 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7431 -1.6385 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 0.0631 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 0.0640 7.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 0.9468 6.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 -2.0570 6.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -0.2267 4.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.2835 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 0.6288 7.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 5.5003 6.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 4.3864 7.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 6.5547 7.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 6.8567 5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 6.3749 6.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 7.3940 5.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 7.2934 7.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 3.7277 7.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 4.2891 7.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 5.1607 8.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 5.2248 4.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 3.7419 5.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 5.5789 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 3.2744 2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 1.3779 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 2.7731 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 3.5978 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 -0.2462 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 0.0836 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 -0.3612 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 3.2737 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 1.6738 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 3.5717 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 2.5308 -5.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 1.7739 -5.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -0.2745 -6.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 1.3075 -7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.4028 -6.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 -0.1606 -5.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 2.0897 -4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 -1.0737 -8.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -1.5266 -8.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 -2.7765 -6.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 -3.9081 -4.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -6.2566 -5.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 -6.8583 -7.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 -6.7806 -7.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -8.4461 -5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 -5.9286 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 -7.4125 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 -5.4940 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 -4.4225 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 -3.3595 -4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -3.1893 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -1.2365 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -1.9166 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 -0.8047 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 -0.2522 -3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -0.5369 -4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 1.6976 -5.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 2.0594 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 3.9262 -5.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7527 3.0147 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 0.4993 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 1.6755 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 2.2152 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 3.4758 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 0.9948 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.7922 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 0.2030 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 5.0469 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 5.2357 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 5.8163 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 2.3130 3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 3.4953 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 5.2547 4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 3.8996 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 -1.1941 8.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -0.6416 9.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3618 -2.3633 7.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -1.5413 6.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0834 0.3068 5.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -2.0400 4.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -3.2341 4.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -2.0324 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 -3.3157 4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 -3.6353 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -6.0470 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 -6.2158 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -3.5911 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -5.5026 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 -5.6523 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -3.4595 -2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -2.4493 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -3.2843 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -0.2815 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 0.1110 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 2.4205 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 2.7253 4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 1.2946 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 2.5508 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 0.9847 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8237 1.4410 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5008 0.1126 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2297 -1.3232 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0026787 (Conyzasaponin O)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 -0.898 0.037 6.592 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.406 -1.210 5.868 0.00 0.00 C+0 HETATM 3 O UNK 0 0.984 -1.407 6.192 0.00 0.00 O+0 HETATM 4 C UNK 0 1.868 -1.230 5.094 0.00 0.00 C+0 HETATM 5 O UNK 0 3.215 -1.401 5.548 0.00 0.00 O+0 HETATM 6 C UNK 0 3.972 -0.169 5.546 0.00 0.00 C+0 HETATM 7 C UNK 0 3.572 0.814 6.687 0.00 0.00 C+0 HETATM 8 O UNK 0 3.695 2.168 6.208 0.00 0.00 O+0 HETATM 9 C UNK 0 2.609 2.649 5.542 0.00 0.00 C+0 HETATM 10 O UNK 0 1.597 1.991 5.349 0.00 0.00 O+0 HETATM 11 C UNK 0 2.823 4.103 5.078 0.00 0.00 C+0 HETATM 12 C UNK 0 2.919 4.995 6.347 0.00 0.00 C+0 HETATM 13 C UNK 0 1.837 6.069 6.442 0.00 0.00 C+0 HETATM 14 C UNK 0 0.417 5.523 6.212 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.561 6.715 6.163 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.007 4.623 7.391 0.00 0.00 C+0 HETATM 17 C UNK 0 0.324 4.722 4.886 0.00 0.00 C+0 HETATM 18 C UNK 0 1.672 4.558 4.132 0.00 0.00 C+0 HETATM 19 C UNK 0 1.625 3.738 2.822 0.00 0.00 C+0 HETATM 20 C UNK 0 0.484 3.187 2.360 0.00 0.00 C+0 HETATM 21 C UNK 0 0.325 2.420 1.081 0.00 0.00 C+0 HETATM 22 C UNK 0 1.524 2.554 0.121 0.00 0.00 C+0 HETATM 23 C UNK 0 1.367 1.729 -1.240 0.00 0.00 C+0 HETATM 24 C UNK 0 1.046 0.232 -0.997 0.00 0.00 C+0 HETATM 25 C UNK 0 0.154 2.326 -2.038 0.00 0.00 C+0 HETATM 26 C UNK 0 0.428 2.621 -3.517 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.842 2.841 -4.151 0.00 0.00 O+0 HETATM 28 C UNK 0 1.246 1.506 -4.214 0.00 0.00 C+0 HETATM 29 O UNK 0 0.503 0.274 -4.154 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.119 -0.104 -5.396 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.981 0.934 -5.849 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.057 0.529 -6.715 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.371 0.581 -5.915 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.555 1.848 -5.274 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.825 -0.839 -7.385 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.673 -0.744 -8.235 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.603 -1.951 -6.343 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.909 -2.416 -5.975 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.932 -3.719 -5.389 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.057 -4.673 -6.444 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.184 -6.013 -5.952 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.178 -6.984 -7.140 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.097 -8.342 -6.718 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.476 -6.149 -5.133 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.643 -7.482 -4.635 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.438 -5.171 -3.958 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.700 -5.232 -3.273 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.151 -3.750 -4.439 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.970 -2.892 -3.291 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.868 -1.416 -5.096 0.00 0.00 C+0 HETATM 51 O UNK 0 0.038 -2.408 -4.576 0.00 0.00 O+0 HETATM 52 C UNK 0 2.658 1.326 -3.551 0.00 0.00 C+0 HETATM 53 C UNK 0 3.124 -0.147 -3.607 0.00 0.00 C+0 HETATM 54 C UNK 0 3.682 2.115 -4.430 0.00 0.00 C+0 HETATM 55 O UNK 0 3.325 3.485 -4.544 0.00 0.00 O+0 HETATM 56 C UNK 0 2.676 1.924 -2.084 0.00 0.00 C+0 HETATM 57 C UNK 0 3.930 1.549 -1.270 0.00 0.00 C+0 HETATM 58 C UNK 0 4.073 2.463 -0.054 0.00 0.00 C+0 HETATM 59 C UNK 0 2.872 2.408 0.925 0.00 0.00 C+0 HETATM 60 C UNK 0 2.928 1.032 1.650 0.00 0.00 C+0 HETATM 61 C UNK 0 2.954 3.608 2.035 0.00 0.00 C+0 HETATM 62 C UNK 0 3.210 4.993 1.368 0.00 0.00 C+0 HETATM 63 C UNK 0 4.142 3.349 3.017 0.00 0.00 C+0 HETATM 64 C UNK 0 4.148 4.208 4.283 0.00 0.00 C+0 HETATM 65 O UNK 0 4.436 0.708 7.834 0.00 0.00 O+0 HETATM 66 C UNK 0 4.742 -0.648 8.173 0.00 0.00 C+0 HETATM 67 C UNK 0 5.609 -1.298 7.089 0.00 0.00 C+0 HETATM 68 O UNK 0 6.996 -1.254 7.453 0.00 0.00 O+0 HETATM 69 C UNK 0 5.434 -0.576 5.746 0.00 0.00 C+0 HETATM 70 O UNK 0 5.873 -1.450 4.691 0.00 0.00 O+0 HETATM 71 C UNK 0 1.577 -2.256 3.979 0.00 0.00 C+0 HETATM 72 O UNK 0 2.246 -1.853 2.769 0.00 0.00 O+0 HETATM 73 C UNK 0 0.061 -2.404 3.744 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.187 -2.516 2.321 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.087 -3.596 2.044 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.339 -4.826 2.113 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.472 -5.502 0.851 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.749 -4.413 -0.174 0.00 0.00 C+0 HETATM 79 O UNK 0 0.476 -3.730 -0.522 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.349 -4.965 -1.466 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.605 -3.902 -2.395 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.655 -3.477 0.616 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.011 -3.945 0.587 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.702 -1.204 4.347 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.103 -1.356 4.087 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.673 -0.222 3.414 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.873 0.820 4.362 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.493 1.977 3.814 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.872 1.649 3.251 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.462 2.818 2.680 0.00 0.00 O+0 HETATM 91 C UNK 0 -4.725 0.570 2.175 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.040 0.216 1.704 0.00 0.00 O+0 HETATM 93 C UNK 0 -6.215 0.448 0.307 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.615 0.454 -0.034 0.00 0.00 O+0 HETATM 95 C UNK 0 -7.790 -0.370 -1.206 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.407 -0.562 -1.823 0.00 0.00 C+0 HETATM 97 O UNK 0 -6.324 -1.780 -2.566 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.048 0.620 -2.744 0.00 0.00 C+0 HETATM 99 O UNK 0 -4.637 0.645 -2.967 0.00 0.00 O+0 HETATM 100 C UNK 0 -5.576 -0.653 -0.547 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.157 -0.509 -0.690 0.00 0.00 O+0 HETATM 102 C UNK 0 -4.003 -0.660 2.755 0.00 0.00 C+0 HETATM 103 O UNK 0 -3.743 -1.639 1.728 0.00 0.00 O+0 HETATM 104 H UNK 0 -1.991 0.063 6.634 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.518 0.064 7.619 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.550 0.947 6.098 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.936 -2.057 6.322 0.00 0.00 H+0 HETATM 108 H UNK 0 1.748 -0.227 4.680 0.00 0.00 H+0 HETATM 109 H UNK 0 3.866 0.284 4.554 0.00 0.00 H+0 HETATM 110 H UNK 0 2.555 0.629 7.051 0.00 0.00 H+0 HETATM 111 H UNK 0 3.893 5.500 6.389 0.00 0.00 H+0 HETATM 112 H UNK 0 2.879 4.386 7.259 0.00 0.00 H+0 HETATM 113 H UNK 0 1.904 6.555 7.424 0.00 0.00 H+0 HETATM 114 H UNK 0 2.058 6.857 5.708 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.593 6.375 6.018 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.315 7.394 5.339 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.528 7.293 7.093 0.00 0.00 H+0 HETATM 118 H UNK 0 0.617 3.728 7.468 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.045 4.289 7.278 0.00 0.00 H+0 HETATM 120 H UNK 0 0.064 5.161 8.344 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.379 5.225 4.207 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.125 3.742 5.085 0.00 0.00 H+0 HETATM 123 H UNK 0 1.915 5.579 3.804 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.438 3.274 2.926 0.00 0.00 H+0 HETATM 125 H UNK 0 0.144 1.378 1.363 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.588 2.773 0.588 0.00 0.00 H+0 HETATM 127 H UNK 0 1.509 3.598 -0.221 0.00 0.00 H+0 HETATM 128 H UNK 0 0.621 -0.246 -1.880 0.00 0.00 H+0 HETATM 129 H UNK 0 0.296 0.084 -0.217 0.00 0.00 H+0 HETATM 130 H UNK 0 1.923 -0.361 -0.738 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.180 3.274 -1.595 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.726 1.674 -1.946 0.00 0.00 H+0 HETATM 133 H UNK 0 0.965 3.572 -3.598 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.731 2.531 -5.073 0.00 0.00 H+0 HETATM 135 H UNK 0 1.375 1.774 -5.271 0.00 0.00 H+0 HETATM 136 H UNK 0 0.684 -0.275 -6.123 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.096 1.308 -7.487 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.232 0.403 -6.567 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.389 -0.161 -5.117 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.691 2.090 -4.871 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.682 -1.074 -8.028 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.678 -1.527 -8.817 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.043 -2.777 -6.801 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.007 -3.908 -4.838 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.318 -6.257 -5.320 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.075 -6.858 -7.755 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.320 -6.781 -7.790 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.734 -8.446 -5.979 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.349 -5.929 -5.760 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.367 -7.412 -3.975 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.692 -5.494 -3.226 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.756 -4.423 -2.724 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.034 -3.360 -4.961 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.139 -3.189 -2.847 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.585 -1.236 -4.286 0.00 0.00 H+0 HETATM 156 H UNK 0 0.615 -1.917 -3.955 0.00 0.00 H+0 HETATM 157 H UNK 0 2.531 -0.805 -2.970 0.00 0.00 H+0 HETATM 158 H UNK 0 4.170 -0.252 -3.298 0.00 0.00 H+0 HETATM 159 H UNK 0 3.058 -0.537 -4.630 0.00 0.00 H+0 HETATM 160 H UNK 0 3.719 1.698 -5.444 0.00 0.00 H+0 HETATM 161 H UNK 0 4.695 2.059 -4.018 0.00 0.00 H+0 HETATM 162 H UNK 0 4.028 3.926 -5.053 0.00 0.00 H+0 HETATM 163 H UNK 0 2.753 3.015 -2.217 0.00 0.00 H+0 HETATM 164 H UNK 0 3.918 0.499 -0.963 0.00 0.00 H+0 HETATM 165 H UNK 0 4.832 1.676 -1.879 0.00 0.00 H+0 HETATM 166 H UNK 0 5.005 2.215 0.468 0.00 0.00 H+0 HETATM 167 H UNK 0 4.206 3.476 -0.446 0.00 0.00 H+0 HETATM 168 H UNK 0 2.273 0.995 2.525 0.00 0.00 H+0 HETATM 169 H UNK 0 3.942 0.792 1.986 0.00 0.00 H+0 HETATM 170 H UNK 0 2.644 0.203 1.010 0.00 0.00 H+0 HETATM 171 H UNK 0 4.201 5.047 0.907 0.00 0.00 H+0 HETATM 172 H UNK 0 2.467 5.236 0.603 0.00 0.00 H+0 HETATM 173 H UNK 0 3.183 5.816 2.089 0.00 0.00 H+0 HETATM 174 H UNK 0 4.152 2.313 3.360 0.00 0.00 H+0 HETATM 175 H UNK 0 5.095 3.495 2.494 0.00 0.00 H+0 HETATM 176 H UNK 0 4.341 5.255 4.015 0.00 0.00 H+0 HETATM 177 H UNK 0 4.998 3.900 4.905 0.00 0.00 H+0 HETATM 178 H UNK 0 3.800 -1.194 8.302 0.00 0.00 H+0 HETATM 179 H UNK 0 5.261 -0.642 9.137 0.00 0.00 H+0 HETATM 180 H UNK 0 5.362 -2.363 7.014 0.00 0.00 H+0 HETATM 181 H UNK 0 7.488 -1.541 6.660 0.00 0.00 H+0 HETATM 182 H UNK 0 6.083 0.307 5.698 0.00 0.00 H+0 HETATM 183 H UNK 0 5.117 -2.040 4.499 0.00 0.00 H+0 HETATM 184 H UNK 0 1.994 -3.234 4.244 0.00 0.00 H+0 HETATM 185 H UNK 0 1.606 -2.032 2.052 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.272 -3.316 4.261 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.897 -3.635 2.781 0.00 0.00 H+0 HETATM 188 H UNK 0 0.456 -6.047 0.655 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.299 -6.216 0.941 0.00 0.00 H+0 HETATM 190 H UNK 0 0.967 -3.591 0.311 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.285 -5.503 -1.293 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.650 -5.652 -1.955 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.735 -3.459 -2.504 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.625 -2.449 0.239 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.529 -3.284 1.102 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.327 -0.282 3.884 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.985 0.111 2.624 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.843 2.421 3.049 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.584 2.725 4.609 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.534 1.295 4.050 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.358 2.551 2.395 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.133 0.985 1.348 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.824 1.441 0.054 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.501 0.113 -1.885 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.230 -1.323 -0.890 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.378 -1.900 -2.819 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.332 1.584 -2.313 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.540 0.507 -3.716 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.482 1.293 -3.693 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.732 -1.633 -0.077 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.006 -0.142 -1.595 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.644 -1.157 3.492 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.654 -1.157 0.873 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 84 3 1 107 CONECT 3 2 4 CONECT 4 3 71 5 108 CONECT 5 4 6 CONECT 6 69 7 5 109 CONECT 7 65 6 8 110 CONECT 8 7 9 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 64 18 12 9 CONECT 12 11 13 111 112 CONECT 13 12 14 113 114 CONECT 14 13 17 15 16 CONECT 15 14 115 116 117 CONECT 16 14 118 119 120 CONECT 17 18 14 121 122 CONECT 18 19 11 17 123 CONECT 19 20 61 18 CONECT 20 19 21 124 CONECT 21 22 20 125 126 CONECT 22 23 59 21 127 CONECT 23 25 56 22 24 CONECT 24 23 128 129 130 CONECT 25 26 23 131 132 CONECT 26 28 25 27 133 CONECT 27 26 134 CONECT 28 26 52 29 135 CONECT 29 30 28 CONECT 30 50 31 29 136 CONECT 31 30 32 CONECT 32 31 35 33 137 CONECT 33 34 32 138 139 CONECT 34 33 140 CONECT 35 32 37 36 141 CONECT 36 35 142 CONECT 37 50 35 38 143 CONECT 38 39 37 CONECT 39 48 38 40 144 CONECT 40 41 39 CONECT 41 40 44 42 145 CONECT 42 41 43 146 147 CONECT 43 42 148 CONECT 44 41 46 45 149 CONECT 45 44 150 CONECT 46 48 44 47 151 CONECT 47 46 152 CONECT 48 46 39 49 153 CONECT 49 48 154 CONECT 50 37 30 51 155 CONECT 51 50 156 CONECT 52 28 56 53 54 CONECT 53 52 157 158 159 CONECT 54 52 55 160 161 CONECT 55 54 162 CONECT 56 52 23 57 163 CONECT 57 56 58 164 165 CONECT 58 57 59 166 167 CONECT 59 58 22 61 60 CONECT 60 59 168 169 170 CONECT 61 59 19 63 62 CONECT 62 61 171 172 173 CONECT 63 61 64 174 175 CONECT 64 63 11 176 177 CONECT 65 66 7 CONECT 66 67 65 178 179 CONECT 67 69 66 68 180 CONECT 68 67 181 CONECT 69 6 67 70 182 CONECT 70 69 183 CONECT 71 73 4 72 184 CONECT 72 71 185 CONECT 73 71 84 74 186 CONECT 74 73 75 CONECT 75 74 82 76 187 CONECT 76 75 77 CONECT 77 76 78 188 189 CONECT 78 82 79 80 77 CONECT 79 78 190 CONECT 80 81 78 191 192 CONECT 81 80 193 CONECT 82 78 75 83 194 CONECT 83 82 195 CONECT 84 73 2 85 196 CONECT 85 84 86 CONECT 86 102 87 85 197 CONECT 87 88 86 CONECT 88 89 87 198 199 CONECT 89 91 88 90 200 CONECT 90 89 201 CONECT 91 102 89 92 202 CONECT 92 91 93 CONECT 93 92 100 94 203 CONECT 94 93 95 CONECT 95 94 96 204 205 CONECT 96 100 97 98 95 CONECT 97 96 206 CONECT 98 96 99 207 208 CONECT 99 98 209 CONECT 100 96 93 101 210 CONECT 101 100 211 CONECT 102 86 91 103 212 CONECT 103 102 213 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 2 CONECT 108 4 CONECT 109 6 CONECT 110 7 CONECT 111 12 CONECT 112 12 CONECT 113 13 CONECT 114 13 CONECT 115 15 CONECT 116 15 CONECT 117 15 CONECT 118 16 CONECT 119 16 CONECT 120 16 CONECT 121 17 CONECT 122 17 CONECT 123 18 CONECT 124 20 CONECT 125 21 CONECT 126 21 CONECT 127 22 CONECT 128 24 CONECT 129 24 CONECT 130 24 CONECT 131 25 CONECT 132 25 CONECT 133 26 CONECT 134 27 CONECT 135 28 CONECT 136 30 CONECT 137 32 CONECT 138 33 CONECT 139 33 CONECT 140 34 CONECT 141 35 CONECT 142 36 CONECT 143 37 CONECT 144 39 CONECT 145 41 CONECT 146 42 CONECT 147 42 CONECT 148 43 CONECT 149 44 CONECT 150 45 CONECT 151 46 CONECT 152 47 CONECT 153 48 CONECT 154 49 CONECT 155 50 CONECT 156 51 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 54 CONECT 162 55 CONECT 163 56 CONECT 164 57 CONECT 165 57 CONECT 166 58 CONECT 167 58 CONECT 168 60 CONECT 169 60 CONECT 170 60 CONECT 171 62 CONECT 172 62 CONECT 173 62 CONECT 174 63 CONECT 175 63 CONECT 176 64 CONECT 177 64 CONECT 178 66 CONECT 179 66 CONECT 180 67 CONECT 181 68 CONECT 182 69 CONECT 183 70 CONECT 184 71 CONECT 185 72 CONECT 186 73 CONECT 187 75 CONECT 188 77 CONECT 189 77 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 82 CONECT 195 83 CONECT 196 84 CONECT 197 86 CONECT 198 88 CONECT 199 88 CONECT 200 89 CONECT 201 90 CONECT 202 91 CONECT 203 93 CONECT 204 95 CONECT 205 95 CONECT 206 97 CONECT 207 98 CONECT 208 98 CONECT 209 99 CONECT 210 100 CONECT 211 101 CONECT 212 102 CONECT 213 103 MASTER 0 0 0 0 0 0 0 0 213 0 448 0 END SMILES for NP0026787 (Conyzasaponin O)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0026787 (Conyzasaponin O)InChI=1S/C68H110O35/c1-27-45(97-53-42(82)46(32(76)21-90-53)98-58-50(85)67(88,23-72)25-92-58)48(100-59-51(86)68(89,24-73)26-93-59)44(84)55(94-27)101-49-37(77)31(75)20-91-57(49)103-60(87)66-14-12-61(2,3)16-29(66)28-8-9-36-62(4)17-30(74)52(63(5,22-71)35(62)10-11-65(36,7)64(28,6)13-15-66)102-56-43(83)47(39(79)34(19-70)96-56)99-54-41(81)40(80)38(78)33(18-69)95-54/h8,27,29-59,69-86,88-89H,9-26H2,1-7H3/t27-,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-,57-,58-,59-,62-,63-,64+,65+,66-,67-,68-/m0/s1 3D Structure for NP0026787 (Conyzasaponin O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H110O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1487.5930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1486.68277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H110O35/c1-27-45(97-53-42(82)46(32(76)21-90-53)98-58-50(85)67(88,23-72)25-92-58)48(100-59-51(86)68(89,24-73)26-93-59)44(84)55(94-27)101-49-37(77)31(75)20-91-57(49)103-60(87)66-14-12-61(2,3)16-29(66)28-8-9-36-62(4)17-30(74)52(63(5,22-71)35(62)10-11-65(36,7)64(28,6)13-15-66)102-56-43(83)47(39(79)34(19-70)96-56)99-54-41(81)40(80)38(78)33(18-69)95-54/h8,27,29-59,69-86,88-89H,9-26H2,1-7H3/t27-,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-,57-,58-,59-,62-,63-,64+,65+,66-,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PWRDLHLAHYWQCR-VKDGBHAWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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