Showing NP-Card for novaeguinoside I (NP0028008)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:00:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028008 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | novaeguinoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | novaeguinoside I is found in Culcita novaeguineae. It was first documented in 2005 (Tang, H.-F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028008 (novaeguinoside I)
Mrv1652306192122003D
183191 0 0 0 0 999 V2000
-0.8192 3.7897 -7.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 3.0124 -6.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5527 2.1286 -6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 3.9648 -5.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5089 3.1987 -3.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 4.7619 -5.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 6.0287 -5.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 6.0769 -4.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2881 6.6259 -3.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4974 6.4741 -4.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 8.0329 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 5.9364 -2.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3196 6.2287 -1.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8882 6.1898 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3035 5.6222 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2403 4.0583 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3113 3.5797 1.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0205 2.0825 1.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7227 1.7484 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 2.2887 1.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6610 2.0994 3.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 0.8944 3.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8436 -0.3411 3.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3633 -1.5467 3.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 0.8232 3.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2028 1.3702 4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.6133 2.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8915 0.9323 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 1.0910 1.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3722 0.4138 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -0.9686 2.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2228 -1.6917 4.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 -1.6134 1.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5691 -3.0229 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -3.7822 1.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1595 -3.5829 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -4.4069 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7440 -5.2347 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -5.2508 0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5849 -6.1405 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -6.0534 1.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6378 -7.3189 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -5.2786 1.6044 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9661 -5.4436 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -6.7113 3.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8747 -6.7897 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 -8.0580 2.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8457 -8.0356 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -8.3491 4.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6242 -7.4700 5.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 -8.1793 5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5320 -8.2601 6.5680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -6.8375 4.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3907 -6.7762 5.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 -0.9380 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4393 -1.2016 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 0.5887 0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5625 0.8529 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 2.1643 0.7680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8957 2.6358 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0842 1.8555 1.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9099 0.9025 3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 1.1299 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9788 0.9117 0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2103 2.0068 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7495 1.4515 -1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 2.1459 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4138 3.3506 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 1.7025 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0053 2.5191 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 1.2856 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8304 -0.2429 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7689 -0.7590 -0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7766 -2.1826 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -2.9834 0.4575 S 0 0 2 0 0 6 0 0 0 0 0 0
-2.7773 -2.9340 1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5895 -4.3230 -0.1220 O 0 5 0 0 0 1 0 0 0 0 0 0
-4.0337 -0.2879 -1.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1981 1.2277 -1.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3065 1.7804 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6764 1.2114 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 3.3321 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 4.0335 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 5.5171 -1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7606 6.2135 -1.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0621 7.7246 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 3.2569 -4.7644 Na 0 3 0 0 0 15 0 0 0 0 0 0
-1.7761 4.3160 -7.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 3.1118 -8.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 4.5247 -7.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 2.3501 -6.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 2.7329 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 1.5317 -7.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 1.4228 -5.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 4.6548 -5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 3.8752 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 2.4330 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 2.7147 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 4.1549 -5.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 6.4030 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 7.0630 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 5.4295 -4.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 6.8697 -5.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 8.3887 -4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 4.8566 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2517 5.6077 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 7.2051 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 5.9796 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 3.7559 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 3.7884 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 4.1385 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5954 3.3703 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.9382 4.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.2296 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 -0.4481 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -2.2528 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -0.2238 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 1.0842 4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 2.6251 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 2.1531 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 -1.0091 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -1.7411 4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -2.7122 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 -1.1542 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -1.4422 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 -3.4110 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -3.7343 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -5.8608 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 -4.5722 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 -5.8718 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -4.5728 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 -5.5878 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -6.3142 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -7.5383 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -5.6382 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -7.5095 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -8.8356 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6919 -7.8806 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 -7.2066 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3895 -8.9745 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 -9.3652 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 -7.5363 5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -8.9992 4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -7.9447 6.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -6.0113 5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -5.9755 5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -1.3916 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -2.0952 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1680 2.8656 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8587 2.5734 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8544 0.4132 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1716 0.1244 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 1.4463 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0921 0.1447 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1593 0.2732 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2808 1.3275 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0357 1.4611 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9137 -0.7972 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -0.5998 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8260 1.3670 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8587 3.5367 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9082 5.9214 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 5.7377 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 8.3184 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4883 8.1260 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 7.9082 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
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37 39 1 0 0 0 0
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35 34 1 0 0 0 0
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4 2 1 0 0 0 0
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48143 1 0 0 0 0
48144 1 0 0 0 0
47141 1 6 0 0 0
M CHG 2 78 -1 88 1
M END
3D MOL for NP0028008 (novaeguinoside I)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
-0.8192 3.7897 -7.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 3.0124 -6.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5527 2.1286 -6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 3.9648 -5.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5089 3.1987 -3.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 4.7619 -5.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 6.0287 -5.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 6.0769 -4.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2881 6.6259 -3.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4974 6.4741 -4.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 8.0329 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 5.9364 -2.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3196 6.2287 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 6.1898 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 5.6222 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2403 4.0583 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3113 3.5797 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 2.0825 1.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7227 1.7484 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 2.2887 1.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6610 2.0994 3.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5603 1.1299 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.8587 2.5734 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8544 0.4132 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
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83 16 1 0
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72 71 1 0
81 80 1 0
25 22 1 0
22 21 1 0
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27 25 1 0
20 19 1 0
22 23 1 0
75 76 2 0
23 24 1 0
81 71 1 0
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9 11 1 1
16 15 1 0
8 7 1 0
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4 5 1 0
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65 67 1 0
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14 13 1 0
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27 28 1 0
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12106 1 6
10102 1 0
10103 1 0
10104 1 0
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18115 1 1
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17114 1 0
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16112 1 6
85179 1 0
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15111 1 1
14109 1 0
14110 1 0
13107 1 0
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87183 1 0
8101 1 1
6100 1 6
4 96 1 6
2 92 1 1
1 89 1 0
1 90 1 0
1 91 1 0
3 93 1 0
3 94 1 0
3 95 1 0
11105 1 0
5 97 1 0
5 98 1 0
5 99 1 0
40136 1 0
42138 1 0
41137 1 1
39135 1 1
35130 1 1
43139 1 6
38132 1 0
38133 1 0
38134 1 0
37131 1 6
33129 1 6
29124 1 1
56152 1 0
55151 1 6
31125 1 1
32126 1 0
32127 1 0
32128 1 0
57153 1 6
26122 1 0
25121 1 6
20116 1 1
27123 1 1
22117 1 1
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23119 1 0
70166 1 0
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24120 1 0
66162 1 0
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67163 1 6
68164 1 0
62156 1 0
62157 1 0
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61155 1 1
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50146 1 0
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45140 1 6
53149 1 1
54150 1 0
48142 1 0
48143 1 0
48144 1 0
47141 1 6
M CHG 2 78 -1 88 1
M END
3D SDF for NP0028008 (novaeguinoside I)
Mrv1652306192122003D
183191 0 0 0 0 999 V2000
-0.8192 3.7897 -7.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 3.0124 -6.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5527 2.1286 -6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 3.9648 -5.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0075 6.0769 -4.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.4974 6.4741 -4.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 8.0329 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 5.9364 -2.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3196 6.2287 -1.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8882 6.1898 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3035 5.6222 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2403 4.0583 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3113 3.5797 1.4074 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0205 2.0825 1.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5970 2.2887 1.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4421 0.8232 3.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8367 1.6133 2.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8915 0.9323 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 1.0910 1.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.7576 -0.9686 2.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2934 -1.6134 1.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5691 -3.0229 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -3.7822 1.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.8747 -6.7897 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 -8.0580 2.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8457 -8.0356 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -8.3491 4.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0097 2.1643 0.7680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8957 2.6358 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0842 1.8555 1.9766 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9099 0.9025 3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 1.1299 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9788 0.9117 0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2103 2.0068 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7495 1.4515 -1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 2.1459 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4138 3.3506 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 1.7025 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0053 2.5191 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 1.2856 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8304 -0.2429 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7689 -0.7590 -0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7766 -2.1826 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -2.9834 0.4575 S 0 0 2 0 0 6 0 0 0 0 0 0
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-6.1051 4.0335 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 5.5171 -1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7606 6.2135 -1.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0621 7.7246 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 3.2569 -4.7644 Na 0 3 0 0 0 15 0 0 0 0 0 0
-1.7761 4.3160 -7.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 3.1118 -8.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 4.5247 -7.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 2.3501 -6.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 2.7329 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 1.5317 -7.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 1.4228 -5.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 4.6548 -5.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 3.8752 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 2.4330 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 2.7147 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 4.1549 -5.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 6.4030 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 7.0630 -4.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 5.4295 -4.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 6.8697 -5.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 8.3887 -4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 4.8566 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 7.2028 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 5.4695 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 5.6077 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 7.2051 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 5.9796 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 3.7559 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 3.7884 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 4.1385 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 1.7759 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 3.3703 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.9382 4.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.2296 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 -0.4481 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -2.2528 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -0.2238 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 1.0842 4.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 2.6251 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 2.1531 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 -1.0091 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -1.7411 4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -2.7122 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 -1.1542 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -1.4422 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 -3.4110 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -3.7343 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -5.8608 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 -4.5722 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 -5.8718 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -4.5728 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 -5.5878 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -6.3142 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -7.5383 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -5.6382 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -7.5095 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -8.8356 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6919 -7.8806 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 -7.2066 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3895 -8.9745 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 -9.3652 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 -7.5363 5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -8.9992 4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -7.9447 6.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -6.0113 5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 -5.9755 5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0609 -1.3916 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -2.0952 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 1.0946 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 2.8656 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8587 2.5734 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8544 0.4132 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1716 0.1244 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 1.4463 4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0921 0.1447 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1593 0.2732 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6844 2.9915 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6496 1.1553 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2808 1.3275 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 3.2513 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 0.7052 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 2.2225 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 1.4611 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -0.7820 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -0.5329 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -0.3849 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 -0.7972 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -0.5998 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 1.6913 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 1.5006 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5094 1.6839 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 0.1343 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8260 1.3670 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8587 3.5367 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9082 5.9214 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 5.7377 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 8.3184 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4883 8.1260 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 7.9082 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
41 43 1 0 0 0 0
43 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 39 1 0 0 0 0
39 41 1 0 0 0 0
39 40 1 0 0 0 0
35 34 1 0 0 0 0
43 44 1 0 0 0 0
86 87 1 1 0 0 0
71 18 1 0 0 0 0
9 8 1 0 0 0 0
18 17 1 0 0 0 0
8 6 1 0 0 0 0
17 16 1 0 0 0 0
6 4 1 0 0 0 0
73 74 1 0 0 0 0
4 2 1 0 0 0 0
79 80 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
29 57 1 0 0 0 0
57 55 1 0 0 0 0
55 33 1 0 0 0 0
29 28 1 0 0 0 0
31 32 1 0 0 0 0
2 1 1 0 0 0 0
81 82 1 6 0 0 0
2 3 1 0 0 0 0
83 16 1 0 0 0 0
74 75 1 0 0 0 0
73 72 1 0 0 0 0
75 78 1 6 0 0 0
72 71 1 0 0 0 0
81 80 1 0 0 0 0
25 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
20 69 1 0 0 0 0
69 27 1 0 0 0 0
27 25 1 0 0 0 0
20 19 1 0 0 0 0
22 23 1 0 0 0 0
75 76 2 0 0 0 0
23 24 1 0 0 0 0
81 71 1 0 0 0 0
75 77 2 0 0 0 0
83 84 2 0 0 0 0
9 11 1 1 0 0 0
16 15 1 0 0 0 0
8 7 1 0 0 0 0
6 7 1 0 0 0 0
86 85 1 0 0 0 0
4 5 1 0 0 0 0
85 84 1 0 0 0 0
65 67 1 0 0 0 0
67 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 63 1 0 0 0 0
63 65 1 0 0 0 0
59 58 1 0 0 0 0
67 68 1 0 0 0 0
86 15 1 0 0 0 0
12 9 1 0 0 0 0
9 10 1 0 0 0 0
79 73 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 86 1 0 0 0 0
81 83 1 0 0 0 0
51 53 1 0 0 0 0
53 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 49 1 0 0 0 0
49 51 1 0 0 0 0
49 50 1 0 0 0 0
45 44 1 0 0 0 0
53 54 1 0 0 0 0
18 19 1 0 0 0 0
41 42 1 0 0 0 0
37 38 1 0 0 0 0
55 56 1 0 0 0 0
33 34 1 0 0 0 0
57 58 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
69 70 1 0 0 0 0
65 66 1 0 0 0 0
63 64 1 0 0 0 0
61 62 1 0 0 0 0
51 52 1 0 0 0 0
47 48 1 0 0 0 0
12106 1 6 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
73170 1 1 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
80173 1 0 0 0 0
80174 1 0 0 0 0
71167 1 1 0 0 0
18115 1 1 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
82177 1 0 0 0 0
16112 1 6 0 0 0
85179 1 0 0 0 0
85180 1 0 0 0 0
84178 1 0 0 0 0
15111 1 1 0 0 0
14109 1 0 0 0 0
14110 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
87183 1 0 0 0 0
8101 1 1 0 0 0
6100 1 6 0 0 0
4 96 1 6 0 0 0
2 92 1 1 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
11105 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
5 99 1 0 0 0 0
40136 1 0 0 0 0
42138 1 0 0 0 0
41137 1 1 0 0 0
39135 1 1 0 0 0
35130 1 1 0 0 0
43139 1 6 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
38134 1 0 0 0 0
37131 1 6 0 0 0
33129 1 6 0 0 0
29124 1 1 0 0 0
56152 1 0 0 0 0
55151 1 6 0 0 0
31125 1 1 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
32128 1 0 0 0 0
57153 1 6 0 0 0
26122 1 0 0 0 0
25121 1 6 0 0 0
20116 1 1 0 0 0
27123 1 1 0 0 0
22117 1 1 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
70166 1 0 0 0 0
69165 1 6 0 0 0
24120 1 0 0 0 0
66162 1 0 0 0 0
65161 1 1 0 0 0
64160 1 0 0 0 0
63159 1 6 0 0 0
59154 1 6 0 0 0
67163 1 6 0 0 0
68164 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
61155 1 1 0 0 0
52148 1 0 0 0 0
50146 1 0 0 0 0
51147 1 6 0 0 0
49145 1 6 0 0 0
45140 1 6 0 0 0
53149 1 1 0 0 0
54150 1 0 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
47141 1 6 0 0 0
M CHG 2 78 -1 88 1
M END
> <DATABASE_ID>
NP0028008
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])O[C@@]3([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H96O28S.Na/c1-20(2)21(3)45-50(81-45)58(10,71)33-12-11-28-27-18-31(30-17-26(86-87(72,73)74)13-15-56(30,8)29(27)14-16-57(28,33)9)79-53-44(70)47(37(63)32(19-59)80-53)83-55-49(85-52-42(68)39(65)35(61)23(5)76-52)43(69)46(25(7)78-55)82-54-48(40(66)36(62)24(6)77-54)84-51-41(67)38(64)34(60)22(4)75-51;/h14,20-28,30-55,59-71H,11-13,15-19H2,1-10H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,25-,26-,27+,28+,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+;/m0./s1
> <INCHI_KEY>
CPBJVSRSPDOFCH-WVLVJTJRSA-M
> <FORMULA>
C58H95NaO28S
> <MOLECULAR_WEIGHT>
1295.42
> <EXACT_MASS>
1294.56282787
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
129.26441364358166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (2S,5S,7R,8S,10R,11R,14S,15S)-8-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
-0.7457664003333342
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.768953630735671
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858543
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989429
> <JCHEM_POLAR_SURFACE_AREA>
434.25000000000006
> <JCHEM_REFRACTIVITY>
292.33740000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S,5S,7R,8S,10R,11R,14S,15S)-8-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028008 (novaeguinoside I)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
-0.8192 3.7897 -7.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 3.0124 -6.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5527 2.1286 -6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 3.9648 -5.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5089 3.1987 -3.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 4.7619 -5.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9470 6.0287 -5.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 6.0769 -4.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2881 6.6259 -3.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4974 6.4741 -4.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 8.0329 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 5.9364 -2.3271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3196 6.2287 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 6.1898 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 5.6222 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2403 4.0583 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3113 3.5797 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 2.0825 1.5049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7227 1.7484 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 2.2887 1.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6610 2.0994 3.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 0.8944 3.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8436 -0.3411 3.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -1.5467 3.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 0.8232 3.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2028 1.3702 4.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.6133 2.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8915 0.9323 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 1.0910 1.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3722 0.4138 3.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -0.9686 2.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2228 -1.6917 4.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 -1.6134 1.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5691 -3.0229 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -3.7822 1.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1595 -3.5829 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -4.4069 -0.6522 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7440 -5.2347 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 -5.2508 0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5849 -6.1405 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -6.0534 1.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6378 -7.3189 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -5.2786 1.6044 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9661 -5.4436 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -6.7113 3.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8747 -6.7897 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 -8.0580 2.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8457 -8.0356 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -8.3491 4.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6242 -7.4700 5.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 -8.1793 5.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
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M CHG 2 78 -1 88 1
M END
PDB for NP0028008 (novaeguinoside 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 -0.819 3.790 -7.713 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.699 3.012 -6.395 0.00 0.00 C+0 HETATM 3 C UNK 0 0.553 2.129 -6.462 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.686 3.965 -5.165 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.509 3.199 -3.846 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.967 4.762 -5.082 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.947 6.029 -5.762 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.007 6.077 -4.331 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.288 6.626 -3.714 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.497 6.474 -4.645 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.093 8.033 -3.537 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.496 5.936 -2.327 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.320 6.229 -1.346 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.888 6.190 0.074 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.303 5.622 -0.082 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.240 4.058 -0.049 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.311 3.580 1.407 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.021 2.083 1.505 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.723 1.748 1.024 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.597 2.289 1.729 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.661 2.099 3.138 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.059 0.894 3.629 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.844 -0.341 3.171 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.363 -1.547 3.752 0.00 0.00 O+0 HETATM 25 C UNK 0 0.442 0.823 3.282 0.00 0.00 C+0 HETATM 26 O UNK 0 1.203 1.370 4.382 0.00 0.00 O+0 HETATM 27 C UNK 0 0.837 1.613 2.018 0.00 0.00 C+0 HETATM 28 O UNK 0 1.892 0.932 1.307 0.00 0.00 O+0 HETATM 29 C UNK 0 3.213 1.091 1.812 0.00 0.00 C+0 HETATM 30 O UNK 0 3.372 0.414 3.069 0.00 0.00 O+0 HETATM 31 C UNK 0 3.758 -0.969 2.972 0.00 0.00 C+0 HETATM 32 C UNK 0 3.223 -1.692 4.205 0.00 0.00 C+0 HETATM 33 C UNK 0 3.293 -1.613 1.658 0.00 0.00 C+0 HETATM 34 O UNK 0 3.569 -3.023 1.654 0.00 0.00 O+0 HETATM 35 C UNK 0 2.405 -3.782 1.297 0.00 0.00 C+0 HETATM 36 O UNK 0 2.159 -3.583 -0.098 0.00 0.00 O+0 HETATM 37 C UNK 0 1.119 -4.407 -0.652 0.00 0.00 C+0 HETATM 38 C UNK 0 1.744 -5.235 -1.775 0.00 0.00 C+0 HETATM 39 C UNK 0 0.372 -5.251 0.394 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.585 -6.141 -0.188 0.00 0.00 O+0 HETATM 41 C UNK 0 1.333 -6.053 1.282 0.00 0.00 C+0 HETATM 42 O UNK 0 1.638 -7.319 0.666 0.00 0.00 O+0 HETATM 43 C UNK 0 2.628 -5.279 1.604 0.00 0.00 C+0 HETATM 44 O UNK 0 2.966 -5.444 2.999 0.00 0.00 O+0 HETATM 45 C UNK 0 3.575 -6.711 3.269 0.00 0.00 C+0 HETATM 46 O UNK 0 4.875 -6.790 2.689 0.00 0.00 O+0 HETATM 47 C UNK 0 5.505 -8.058 2.922 0.00 0.00 C+0 HETATM 48 C UNK 0 6.846 -8.036 2.197 0.00 0.00 C+0 HETATM 49 C UNK 0 5.665 -8.349 4.428 0.00 0.00 C+0 HETATM 50 O UNK 0 6.624 -7.470 5.035 0.00 0.00 O+0 HETATM 51 C UNK 0 4.324 -8.179 5.146 0.00 0.00 C+0 HETATM 52 O UNK 0 4.532 -8.260 6.568 0.00 0.00 O+0 HETATM 53 C UNK 0 3.681 -6.838 4.798 0.00 0.00 C+0 HETATM 54 O UNK 0 2.391 -6.776 5.432 0.00 0.00 O+0 HETATM 55 C UNK 0 4.065 -0.938 0.509 0.00 0.00 C+0 HETATM 56 O UNK 0 3.439 -1.202 -0.757 0.00 0.00 O+0 HETATM 57 C UNK 0 4.199 0.589 0.720 0.00 0.00 C+0 HETATM 58 O UNK 0 5.563 0.853 1.115 0.00 0.00 O+0 HETATM 59 C UNK 0 6.010 2.164 0.768 0.00 0.00 C+0 HETATM 60 O UNK 0 6.896 2.636 1.790 0.00 0.00 O+0 HETATM 61 C UNK 0 8.084 1.855 1.977 0.00 0.00 C+0 HETATM 62 C UNK 0 7.910 0.903 3.156 0.00 0.00 C+0 HETATM 63 C UNK 0 8.560 1.130 0.704 0.00 0.00 C+0 HETATM 64 O UNK 0 9.979 0.912 0.720 0.00 0.00 O+0 HETATM 65 C UNK 0 8.210 2.007 -0.495 0.00 0.00 C+0 HETATM 66 O UNK 0 8.749 1.452 -1.705 0.00 0.00 O+0 HETATM 67 C UNK 0 6.691 2.146 -0.624 0.00 0.00 C+0 HETATM 68 O UNK 0 6.414 3.351 -1.361 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.340 1.702 1.050 0.00 0.00 C+0 HETATM 70 O UNK 0 0.005 2.519 -0.092 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.091 1.286 0.704 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.830 -0.243 0.771 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.769 -0.759 -0.207 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.777 -2.183 -0.208 0.00 0.00 O+0 HETATM 75 S UNK 0 -2.522 -2.983 0.458 0.00 0.00 S+0 HETATM 76 O UNK 0 -2.777 -2.934 1.895 0.00 0.00 O+0 HETATM 77 O UNK 0 -1.334 -2.241 0.052 0.00 0.00 O+0 HETATM 78 O UNK 0 -2.590 -4.323 -0.122 0.00 0.00 O-1 HETATM 79 C UNK 0 -4.034 -0.288 -1.633 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.198 1.228 -1.712 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.306 1.780 -0.774 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.676 1.211 -1.256 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.290 3.332 -0.877 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.105 4.034 -1.687 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.068 5.517 -1.867 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.761 6.213 -1.445 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.062 7.725 -1.315 0.00 0.00 C+0 HETATM 88 Na UNK 0 1.523 3.257 -4.764 0.00 0.00 Na+1 HETATM 89 H UNK 0 -1.776 4.316 -7.780 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.768 3.112 -8.572 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.014 4.525 -7.814 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.572 2.350 -6.323 0.00 0.00 H+0 HETATM 93 H UNK 0 1.466 2.733 -6.443 0.00 0.00 H+0 HETATM 94 H UNK 0 0.561 1.532 -7.380 0.00 0.00 H+0 HETATM 95 H UNK 0 0.589 1.423 -5.626 0.00 0.00 H+0 HETATM 96 H UNK 0 0.163 4.655 -5.264 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.581 3.875 -2.988 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.283 2.433 -3.725 0.00 0.00 H+0 HETATM 99 H UNK 0 0.470 2.715 -3.789 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.861 4.155 -5.137 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.114 6.403 -3.811 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.349 7.063 -4.293 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.803 5.430 -4.757 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.282 6.870 -5.645 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.847 8.389 -4.410 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.473 4.857 -2.534 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.851 7.203 -1.522 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.538 5.470 -1.461 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.252 5.608 0.747 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.929 7.205 0.486 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.950 5.980 0.730 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.268 3.756 -0.459 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.305 3.788 1.826 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.598 4.138 2.023 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.093 1.776 2.555 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.595 3.370 1.562 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.149 0.938 4.722 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.899 -0.230 3.440 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.787 -0.448 2.090 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.849 -2.253 3.251 0.00 0.00 H+0 HETATM 121 H UNK 0 0.746 -0.224 3.199 0.00 0.00 H+0 HETATM 122 H UNK 0 2.127 1.084 4.221 0.00 0.00 H+0 HETATM 123 H UNK 0 1.186 2.625 2.261 0.00 0.00 H+0 HETATM 124 H UNK 0 3.395 2.153 2.006 0.00 0.00 H+0 HETATM 125 H UNK 0 4.852 -1.009 3.036 0.00 0.00 H+0 HETATM 126 H UNK 0 2.130 -1.741 4.192 0.00 0.00 H+0 HETATM 127 H UNK 0 3.612 -2.712 4.272 0.00 0.00 H+0 HETATM 128 H UNK 0 3.505 -1.154 5.116 0.00 0.00 H+0 HETATM 129 H UNK 0 2.219 -1.442 1.523 0.00 0.00 H+0 HETATM 130 H UNK 0 1.562 -3.411 1.897 0.00 0.00 H+0 HETATM 131 H UNK 0 0.403 -3.734 -1.135 0.00 0.00 H+0 HETATM 132 H UNK 0 1.002 -5.861 -2.278 0.00 0.00 H+0 HETATM 133 H UNK 0 2.197 -4.572 -2.521 0.00 0.00 H+0 HETATM 134 H UNK 0 2.553 -5.872 -1.403 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.167 -4.573 1.065 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.404 -5.588 -0.311 0.00 0.00 H+0 HETATM 137 H UNK 0 0.804 -6.314 2.207 0.00 0.00 H+0 HETATM 138 H UNK 0 0.814 -7.538 0.175 0.00 0.00 H+0 HETATM 139 H UNK 0 3.462 -5.638 0.988 0.00 0.00 H+0 HETATM 140 H UNK 0 2.933 -7.510 2.879 0.00 0.00 H+0 HETATM 141 H UNK 0 4.878 -8.836 2.467 0.00 0.00 H+0 HETATM 142 H UNK 0 6.692 -7.881 1.124 0.00 0.00 H+0 HETATM 143 H UNK 0 7.473 -7.207 2.542 0.00 0.00 H+0 HETATM 144 H UNK 0 7.389 -8.975 2.338 0.00 0.00 H+0 HETATM 145 H UNK 0 6.046 -9.365 4.581 0.00 0.00 H+0 HETATM 146 H UNK 0 6.452 -7.536 5.996 0.00 0.00 H+0 HETATM 147 H UNK 0 3.647 -8.999 4.878 0.00 0.00 H+0 HETATM 148 H UNK 0 3.689 -7.945 6.955 0.00 0.00 H+0 HETATM 149 H UNK 0 4.269 -6.011 5.216 0.00 0.00 H+0 HETATM 150 H UNK 0 1.967 -5.976 5.059 0.00 0.00 H+0 HETATM 151 H UNK 0 5.061 -1.392 0.432 0.00 0.00 H+0 HETATM 152 H UNK 0 3.034 -2.095 -0.693 0.00 0.00 H+0 HETATM 153 H UNK 0 3.988 1.095 -0.232 0.00 0.00 H+0 HETATM 154 H UNK 0 5.168 2.866 0.759 0.00 0.00 H+0 HETATM 155 H UNK 0 8.859 2.573 2.275 0.00 0.00 H+0 HETATM 156 H UNK 0 8.854 0.413 3.413 0.00 0.00 H+0 HETATM 157 H UNK 0 7.172 0.124 2.942 0.00 0.00 H+0 HETATM 158 H UNK 0 7.549 1.446 4.035 0.00 0.00 H+0 HETATM 159 H UNK 0 8.092 0.145 0.589 0.00 0.00 H+0 HETATM 160 H UNK 0 10.159 0.273 1.434 0.00 0.00 H+0 HETATM 161 H UNK 0 8.684 2.991 -0.393 0.00 0.00 H+0 HETATM 162 H UNK 0 9.650 1.155 -1.460 0.00 0.00 H+0 HETATM 163 H UNK 0 6.281 1.327 -1.228 0.00 0.00 H+0 HETATM 164 H UNK 0 6.897 3.251 -2.204 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.539 0.705 0.639 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.592 2.223 -0.804 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.036 1.461 1.242 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.769 -0.782 0.589 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.558 -0.533 1.792 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.788 -0.385 0.086 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.914 -0.797 -2.044 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.201 -0.600 -2.277 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.230 1.691 -1.486 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.418 1.501 -2.753 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.509 1.684 -0.722 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.771 0.134 -1.095 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.826 1.367 -2.331 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.859 3.537 -2.290 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.908 5.921 -1.286 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.305 5.738 -2.910 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.174 8.318 -1.080 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.488 8.126 -2.240 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.792 7.908 -0.519 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 4 1 3 92 CONECT 3 2 93 94 95 CONECT 4 6 2 5 96 CONECT 5 4 97 98 99 CONECT 6 8 4 7 100 CONECT 7 8 6 CONECT 8 9 6 7 101 CONECT 9 8 11 12 10 CONECT 10 9 102 103 104 CONECT 11 9 105 CONECT 12 9 13 86 106 CONECT 13 14 12 107 108 CONECT 14 15 13 109 110 CONECT 15 16 86 14 111 CONECT 16 17 83 15 112 CONECT 17 18 16 113 114 CONECT 18 71 17 19 115 CONECT 19 20 18 CONECT 20 21 69 19 116 CONECT 21 22 20 CONECT 22 25 21 23 117 CONECT 23 22 24 118 119 CONECT 24 23 120 CONECT 25 22 27 26 121 CONECT 26 25 122 CONECT 27 69 25 28 123 CONECT 28 29 27 CONECT 29 30 57 28 124 CONECT 30 31 29 CONECT 31 33 30 32 125 CONECT 32 31 126 127 128 CONECT 33 31 55 34 129 CONECT 34 35 33 CONECT 35 43 36 34 130 CONECT 36 35 37 CONECT 37 36 39 38 131 CONECT 38 37 132 133 134 CONECT 39 37 41 40 135 CONECT 40 39 136 CONECT 41 43 39 42 137 CONECT 42 41 138 CONECT 43 41 35 44 139 CONECT 44 43 45 CONECT 45 53 46 44 140 CONECT 46 45 47 CONECT 47 46 49 48 141 CONECT 48 47 142 143 144 CONECT 49 47 51 50 145 CONECT 50 49 146 CONECT 51 53 49 52 147 CONECT 52 51 148 CONECT 53 51 45 54 149 CONECT 54 53 150 CONECT 55 57 33 56 151 CONECT 56 55 152 CONECT 57 29 55 58 153 CONECT 58 59 57 CONECT 59 67 60 58 154 CONECT 60 59 61 CONECT 61 60 63 62 155 CONECT 62 61 156 157 158 CONECT 63 61 65 64 159 CONECT 64 63 160 CONECT 65 67 63 66 161 CONECT 66 65 162 CONECT 67 65 59 68 163 CONECT 68 67 164 CONECT 69 20 27 70 165 CONECT 70 69 166 CONECT 71 18 72 81 167 CONECT 72 73 71 168 169 CONECT 73 74 72 79 170 CONECT 74 73 75 CONECT 75 74 78 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 75 CONECT 79 80 73 171 172 CONECT 80 79 81 173 174 CONECT 81 82 80 71 83 CONECT 82 81 175 176 177 CONECT 83 16 84 81 CONECT 84 83 85 178 CONECT 85 86 84 179 180 CONECT 86 87 85 15 12 CONECT 87 86 181 182 183 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 5 CONECT 98 5 CONECT 99 5 CONECT 100 6 CONECT 101 8 CONECT 102 10 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 14 CONECT 111 15 CONECT 112 16 CONECT 113 17 CONECT 114 17 CONECT 115 18 CONECT 116 20 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 29 CONECT 125 31 CONECT 126 32 CONECT 127 32 CONECT 128 32 CONECT 129 33 CONECT 130 35 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 38 CONECT 135 39 CONECT 136 40 CONECT 137 41 CONECT 138 42 CONECT 139 43 CONECT 140 45 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 50 CONECT 147 51 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 55 CONECT 152 56 CONECT 153 57 CONECT 154 59 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 65 CONECT 162 66 CONECT 163 67 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 73 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 80 CONECT 175 82 CONECT 176 82 CONECT 177 82 CONECT 178 84 CONECT 179 85 CONECT 180 85 CONECT 181 87 CONECT 182 87 CONECT 183 87 MASTER 0 0 0 0 0 0 0 0 183 0 382 0 END SMILES for NP0028008 (novaeguinoside I)[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])O[C@@]3([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] INCHI for NP0028008 (novaeguinoside I)InChI=1S/C58H96O28S.Na/c1-20(2)21(3)45-50(81-45)58(10,71)33-12-11-28-27-18-31(30-17-26(86-87(72,73)74)13-15-56(30,8)29(27)14-16-57(28,33)9)79-53-44(70)47(37(63)32(19-59)80-53)83-55-49(85-52-42(68)39(65)35(61)23(5)76-52)43(69)46(25(7)78-55)82-54-48(40(66)36(62)24(6)77-54)84-51-41(67)38(64)34(60)22(4)75-51;/h14,20-28,30-55,59-71H,11-13,15-19H2,1-10H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,25-,26-,27+,28+,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+;/m0./s1 3D Structure for NP0028008 (novaeguinoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H95NaO28S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1295.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1294.56283 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (2S,5S,7R,8S,10R,11R,14S,15S)-8-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (2S,5S,7R,8S,10R,11R,14S,15S)-8-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2S)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])O[C@@]3([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H96O28S.Na/c1-20(2)21(3)45-50(81-45)58(10,71)33-12-11-28-27-18-31(30-17-26(86-87(72,73)74)13-15-56(30,8)29(27)14-16-57(28,33)9)79-53-44(70)47(37(63)32(19-59)80-53)83-55-49(85-52-42(68)39(65)35(61)23(5)76-52)43(69)46(25(7)78-55)82-54-48(40(66)36(62)24(6)77-54)84-51-41(67)38(64)34(60)22(4)75-51;/h14,20-28,30-55,59-71H,11-13,15-19H2,1-10H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,25-,26-,27+,28+,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+;/m0./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CPBJVSRSPDOFCH-WVLVJTJRSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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