Showing NP-Card for phytolaccasaponin N5 (NP0033460)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:59:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033460 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | phytolaccasaponin N5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phytolaccasaponin N-5 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. phytolaccasaponin N5 is found in Phytolacca americana. phytolaccasaponin N5 was first documented in 2008 (Wang, L., et al.). Based on a literature review very few articles have been published on Phytolaccasaponin N-5. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033460 (phytolaccasaponin N5)
Mrv1652306202101593D
165173 0 0 0 0 999 V2000
-2.7570 -0.8027 9.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 0.4248 8.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 0.3297 8.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.7181 9.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 1.6739 8.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9800 2.8621 8.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.7950 9.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4168 2.2020 8.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6480 1.2010 7.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3733 -0.0347 7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -0.0041 8.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.1485 7.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -2.3876 7.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0796 -3.1488 6.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -4.4404 6.7813 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -5.1029 5.4854 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0481 -5.0793 4.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.2849 7.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0785 -6.5152 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -4.5139 8.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8679 -5.2638 9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.1257 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0150 -2.4578 9.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8826 6.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6652 1.2049 4.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2930 1.1545 4.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8155 2.6186 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 0.4986 5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -0.3579 4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -0.7609 3.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9858 0.0624 2.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8796 -0.4339 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3238 -1.9089 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3435 0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8383 -0.4891 -1.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0193 0.5149 -2.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.2649 -3.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 1.2071 -4.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4520 1.0760 -3.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 2.0288 -4.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6091 1.7928 -5.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4845 2.8473 -6.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 2.8383 -7.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7223 4.0366 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1023 3.9877 -7.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2317 3.8627 -5.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4140 4.8330 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 2.8761 -7.8780 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7988 3.4430 -8.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 1.9348 -8.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6713 0.7541 -9.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7481 1.5611 -7.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9680 0.6000 -8.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 1.7626 -6.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5097 1.2079 -7.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9189 -5.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0691 1.2710 -6.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.1465 -6.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2514 0.4931 -6.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -0.5824 -6.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 -0.1457 -5.8098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5358 -1.1407 -6.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -0.9682 -7.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0503 -2.1219 -8.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -1.2879 -8.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8429 -1.5024 -9.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.1505 -8.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4621 -0.4969 -8.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 0.4430 -1.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1508 -0.8298 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 1.6659 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5701 1.5963 -2.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 0.5705 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1724 0.6333 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2444 1.1538 1.6528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4299 0.3363 2.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1958 -0.9986 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 0.7765 6.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1181 1.6935 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5810 -1.5392 8.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -1.1864 10.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8305 -0.6025 9.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 3.8169 8.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 2.8221 9.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 2.8710 8.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 2.5364 10.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.8615 9.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 2.3201 8.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 3.2037 7.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2257 8.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -4.3122 7.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -6.1381 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -4.5432 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -4.1528 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -5.5367 6.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 -6.9216 8.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -4.4367 9.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -4.6601 9.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -3.2217 7.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -1.8056 9.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 1.8844 6.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 2.9393 6.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.7357 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 0.2006 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 3.2323 3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 3.1213 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 2.6824 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -0.8290 5.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -0.6501 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -1.8285 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 1.0447 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 -2.0114 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -2.4220 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -2.5147 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 -1.1114 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 0.6244 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -1.5101 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -0.3438 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 1.5244 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 2.2174 -3.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 1.9422 -3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 3.0461 -3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 0.8285 -5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 2.9638 -8.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 4.9671 -7.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2683 4.0228 -5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 2.8755 -5.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 4.7805 -5.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5070 2.3163 -7.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1433 2.6864 -9.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6047 2.3841 -9.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 0.1123 -9.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 1.0355 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 0.7161 -8.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 2.7842 -6.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 0.8353 -7.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -0.1418 -5.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 -0.7222 -5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -1.4605 -5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 0.0263 -4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 0.7936 -6.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -0.8858 -5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -0.1457 -8.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -2.0184 -7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -2.2278 -7.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -2.1007 -9.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 0.7463 -8.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 -0.9000 -9.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.7785 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5993 -1.7373 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -0.9644 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.7291 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 2.6026 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 2.3863 -3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 1.5656 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 1.3354 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -0.3307 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 2.1874 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 1.2104 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -1.6383 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -0.8183 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -1.5883 3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.1962 6.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 2.7183 6.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 1.3812 6.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0 0 0 0
31 30 1 0 0 0 0
76 26 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
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63 64 1 0 0 0 0
69 70 1 6 0 0 0
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32 33 1 1 0 0 0
38 56 1 0 0 0 0
76 77 1 1 0 0 0
56 54 1 0 0 0 0
78163 1 1 0 0 0
54 41 1 0 0 0 0
9 10 1 1 0 0 0
41 40 1 0 0 0 0
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26 27 1 6 0 0 0
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71 72 1 0 0 0 0
43 42 1 0 0 0 0
10 11 2 0 0 0 0
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3 2 1 0 0 0 0
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2 1 1 0 0 0 0
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3 4 2 0 0 0 0
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35 34 1 0 0 0 0
36 69 1 0 0 0 0
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32 34 1 0 0 0 0
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16 17 1 0 0 0 0
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17 94 1 0 0 0 0
M END
3D MOL for NP0033460 (phytolaccasaponin N5)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
-2.7570 -0.8027 9.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 0.4248 8.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 0.3297 8.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.7181 9.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 1.6739 8.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9800 2.8621 8.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.7950 9.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 2.2020 8.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 1.2010 7.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3733 -0.0347 7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -0.0041 8.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.1485 7.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -2.3876 7.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0796 -3.1488 6.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -4.4404 6.7813 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -5.1029 5.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -5.0793 4.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.2849 7.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0785 -6.5152 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -4.5139 8.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8679 -5.2638 9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.1257 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0150 -2.4578 9.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8826 6.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 1.2049 4.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 1.1545 4.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8155 2.6186 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 0.4986 5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -0.3579 4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -0.7609 3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 0.0624 2.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8796 -0.4339 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3238 -1.9089 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3435 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.4891 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 0.5149 -2.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.2649 -3.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 1.2071 -4.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4520 1.0760 -3.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 2.0288 -4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 1.7928 -5.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.9556 2.8383 -7.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.1023 3.9877 -7.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0691 1.2710 -6.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.1465 -6.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3599 2.9393 6.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.7357 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 0.2006 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2953 1.5656 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8157 1.3812 6.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0
74 75 1 0
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31 30 1 0
76 26 1 0
28 29 2 0
29 30 1 0
28 26 1 0
61 62 1 0
46 47 1 0
58 57 1 0
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78 9 1 0
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9 8 1 0
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7 5 1 0
5 79 1 0
36 37 1 0
63 64 1 0
69 70 1 6
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32 33 1 1
38 56 1 0
76 77 1 1
56 54 1 0
78163 1 1
54 41 1 0
9 10 1 1
41 40 1 0
5 3 1 6
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73155 1 1
39 38 1 0
31111 1 6
26 27 1 6
41 42 1 0
5 6 1 0
54 55 1 0
69 71 1 0
56 57 1 0
71 72 1 0
43 42 1 0
10 11 2 0
35 36 1 0
3 2 1 0
67 68 1 0
2 1 1 0
10 12 1 0
3 4 2 0
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36 69 1 0
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32 34 1 0
32 73 1 0
52 50 1 0
50 48 1 0
48 45 1 0
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22 20 1 0
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61140 1 0
61141 1 0
60139 1 1
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23100 1 0
16 92 1 0
16 93 1 0
15 91 1 1
17 94 1 0
M END
3D SDF for NP0033460 (phytolaccasaponin N5)
Mrv1652306202101593D
165173 0 0 0 0 999 V2000
-2.7570 -0.8027 9.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 0.4248 8.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 0.3297 8.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.7181 9.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 1.6739 8.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9800 2.8621 8.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.7950 9.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4168 2.2020 8.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6480 1.2010 7.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3733 -0.0347 7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -0.0041 8.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.1485 7.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -2.3876 7.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0796 -3.1488 6.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -4.4404 6.7813 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -5.1029 5.4854 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0481 -5.0793 4.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.2849 7.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0785 -6.5152 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -4.5139 8.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8679 -5.2638 9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.1257 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0150 -2.4578 9.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8826 6.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6652 1.2049 4.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2930 1.1545 4.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8155 2.6186 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 0.4986 5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -0.3579 4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -0.7609 3.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9858 0.0624 2.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8796 -0.4339 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3238 -1.9089 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3435 0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8383 -0.4891 -1.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0193 0.5149 -2.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.2649 -3.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 1.2071 -4.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3586 2.0288 -4.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6091 1.7928 -5.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4845 2.8473 -6.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 2.8383 -7.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7223 4.0366 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1023 3.9877 -7.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2317 3.8627 -5.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4140 4.8330 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 2.8761 -7.8780 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7988 3.4430 -8.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 1.9348 -8.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6713 0.7541 -9.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7481 1.5611 -7.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9680 0.6000 -8.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 1.7626 -6.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5097 1.2079 -7.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9189 -5.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0691 1.2710 -6.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.1465 -6.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2514 0.4931 -6.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -0.5824 -6.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 -0.1457 -5.8098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5358 -1.1407 -6.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -0.9682 -7.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0503 -2.1219 -8.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -1.2879 -8.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8429 -1.5024 -9.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.1505 -8.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4621 -0.4969 -8.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 0.4430 -1.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1508 -0.8298 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 1.6659 -2.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5701 1.5963 -2.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 0.5705 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1724 0.6333 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2444 1.1538 1.6528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4299 0.3363 2.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1958 -0.9986 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 0.7765 6.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1181 1.6935 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5810 -1.5392 8.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8305 -0.6025 9.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 3.8169 8.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9137 2.8710 8.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 2.5364 10.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.8615 9.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 2.3201 8.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 3.2037 7.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2257 8.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -4.3122 7.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -6.1381 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -4.5432 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -4.1528 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -5.5367 6.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 -6.9216 8.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -4.4367 9.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -4.6601 9.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -3.2217 7.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -1.8056 9.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 1.8844 6.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 2.9393 6.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.7357 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 0.2006 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 3.2323 3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 3.1213 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 2.6824 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -0.8290 5.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -0.6501 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -1.8285 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 1.0447 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 -2.0114 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -2.4220 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -2.5147 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2683 4.0228 -5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 2.8755 -5.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 4.7805 -5.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5070 2.3163 -7.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1433 2.6864 -9.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6047 2.3841 -9.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 0.1123 -9.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 1.0355 -6.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 0.7161 -8.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 2.7842 -6.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 0.8353 -7.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -0.1418 -5.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 -0.7222 -5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -1.4605 -5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 0.0263 -4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 0.7936 -6.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -0.8858 -5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -0.1457 -8.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 -2.0184 -7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -2.2278 -7.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 -2.1007 -9.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 0.7463 -8.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 -0.9000 -9.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.7785 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5993 -1.7373 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -0.9644 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.7291 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 2.6026 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 2.3863 -3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 1.5656 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 1.3354 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -0.3307 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 2.1874 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 1.2104 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -1.6383 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -0.8183 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -1.5883 3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.1962 6.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 2.7183 6.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 1.3812 6.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
31 76 1 0 0 0 0
44 43 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
31 30 1 0 0 0 0
76 26 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
28 26 1 0 0 0 0
61 62 1 0 0 0 0
46 47 1 0 0 0 0
58 57 1 0 0 0 0
28 78 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
24 9 1 0 0 0 0
78 9 1 0 0 0 0
58 67 1 0 0 0 0
67 65 1 0 0 0 0
65 63 1 0 0 0 0
63 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
78 79 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
5 79 1 0 0 0 0
36 37 1 0 0 0 0
63 64 1 0 0 0 0
69 70 1 6 0 0 0
65 66 1 0 0 0 0
32 33 1 1 0 0 0
38 56 1 0 0 0 0
76 77 1 1 0 0 0
56 54 1 0 0 0 0
78163 1 1 0 0 0
54 41 1 0 0 0 0
9 10 1 1 0 0 0
41 40 1 0 0 0 0
5 3 1 6 0 0 0
40 39 1 0 0 0 0
73155 1 1 0 0 0
39 38 1 0 0 0 0
31111 1 6 0 0 0
26 27 1 6 0 0 0
41 42 1 0 0 0 0
5 6 1 0 0 0 0
54 55 1 0 0 0 0
69 71 1 0 0 0 0
56 57 1 0 0 0 0
71 72 1 0 0 0 0
43 42 1 0 0 0 0
10 11 2 0 0 0 0
35 36 1 0 0 0 0
3 2 1 0 0 0 0
67 68 1 0 0 0 0
2 1 1 0 0 0 0
10 12 1 0 0 0 0
3 4 2 0 0 0 0
43 52 1 0 0 0 0
35 34 1 0 0 0 0
36 69 1 0 0 0 0
69 73 1 0 0 0 0
32 34 1 0 0 0 0
32 73 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
13 22 1 0 0 0 0
22 20 1 0 0 0 0
20 18 1 0 0 0 0
18 15 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
32 31 1 0 0 0 0
16 17 1 0 0 0 0
60 61 1 0 0 0 0
45 46 1 0 0 0 0
38 37 1 0 0 0 0
15 16 1 0 0 0 0
13 12 1 0 0 0 0
58138 1 1 0 0 0
63143 1 6 0 0 0
64144 1 0 0 0 0
65145 1 1 0 0 0
66146 1 0 0 0 0
67147 1 6 0 0 0
68148 1 0 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
60139 1 1 0 0 0
62142 1 0 0 0 0
43124 1 6 0 0 0
48129 1 1 0 0 0
49130 1 0 0 0 0
50131 1 6 0 0 0
51132 1 0 0 0 0
52133 1 1 0 0 0
53134 1 0 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
45125 1 6 0 0 0
47128 1 0 0 0 0
38120 1 6 0 0 0
41123 1 1 0 0 0
54135 1 6 0 0 0
55136 1 0 0 0 0
56137 1 1 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
36119 1 1 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
79164 1 0 0 0 0
79165 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
77162 1 0 0 0 0
27105 1 0 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
6 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
72154 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
13 90 1 1 0 0 0
18 95 1 6 0 0 0
19 96 1 0 0 0 0
20 97 1 1 0 0 0
21 98 1 0 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
15 91 1 1 0 0 0
17 94 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033460
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)32(59)25(18-55)73-43/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1
> <INCHI_KEY>
FYUHPQSPQGONJB-BLQATLLPSA-N
> <FORMULA>
C54H86O25
> <MOLECULAR_WEIGHT>
1135.257
> <EXACT_MASS>
1134.545818269
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
119.50091981881964
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
> <ALOGPS_LOGP>
-0.37
> <JCHEM_LOGP>
-2.2985911566666655
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.183119549148383
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746403882304417
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424
> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000001
> <JCHEM_REFRACTIVITY>
265.5941000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033460 (phytolaccasaponin N5)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
-2.7570 -0.8027 9.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 0.4248 8.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 0.3297 8.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -0.7181 9.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 1.6739 8.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9800 2.8621 8.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 1.7950 9.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 2.2020 8.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 1.2010 7.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3733 -0.0347 7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 -0.0041 8.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.1485 7.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -2.3876 7.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0796 -3.1488 6.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 -4.4404 6.7813 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0823 -5.1029 5.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -5.0793 4.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -5.2849 7.4811 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0785 -6.5152 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -4.5139 8.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8679 -5.2638 9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.1257 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0150 -2.4578 9.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8826 6.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 1.2049 4.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 1.1545 4.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8155 2.6186 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 0.4986 5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -0.3579 4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 -0.7609 3.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 0.0624 2.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8796 -0.4339 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3238 -1.9089 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3435 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.4891 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 0.5149 -2.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2571 0.2649 -3.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 1.2071 -4.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4520 1.0760 -3.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 2.0288 -4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 1.7928 -5.6053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4845 2.8473 -6.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 2.8383 -7.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7223 4.0366 -7.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1023 3.9877 -7.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2317 3.8627 -5.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4140 4.8330 -4.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 2.8761 -7.8780 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7988 3.4430 -8.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 1.9348 -8.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6713 0.7541 -9.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7481 1.5611 -7.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9680 0.6000 -8.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 1.7626 -6.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5097 1.2079 -7.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 0.9189 -5.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0691 1.2710 -6.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.1465 -6.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2514 0.4931 -6.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -0.5824 -6.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 -0.1457 -5.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -1.1407 -6.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -0.9682 -7.8294 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0503 -2.1219 -8.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -1.2879 -8.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8429 -1.5024 -9.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.1505 -8.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4621 -0.4969 -8.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 0.4430 -1.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1508 -0.8298 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 1.6659 -2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 1.5963 -2.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 0.5705 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1724 0.6333 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 1.1538 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 0.3363 2.6914 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1958 -0.9986 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 0.7765 6.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1181 1.6935 6.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -1.5392 8.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -1.1864 10.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8305 -0.6025 9.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 3.8169 8.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 2.8221 9.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 2.8710 8.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 2.5364 10.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.8615 9.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 2.3201 8.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 3.2037 7.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2257 8.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 -4.3122 7.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -6.1381 5.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -4.5432 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -4.1528 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -5.5367 6.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 -6.9216 8.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -4.4367 9.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -4.6601 9.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6065 -3.2217 7.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -1.8056 9.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 1.8844 6.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 2.9393 6.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.7357 4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 0.2006 4.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 3.2323 3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 3.1213 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 2.6824 3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -0.8290 5.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -0.6501 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -1.8285 3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 1.0447 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 -2.0114 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -2.4220 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -2.5147 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 -1.1114 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 0.6244 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -1.5101 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -0.3438 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 1.5244 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 2.2174 -3.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 1.9422 -3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 3.0461 -3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 0.8285 -5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 2.9638 -8.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 4.9671 -7.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2683 4.0228 -5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9249 2.8755 -5.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3061 2.7183 6.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033460 (phytolaccasaponin N5)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.757 -0.803 9.271 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.093 0.425 8.964 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.739 0.330 8.886 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.113 -0.718 9.029 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.081 1.674 8.514 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.980 2.862 8.908 0.00 0.00 C+0 HETATM 7 C UNK 0 1.266 1.795 9.270 0.00 0.00 C+0 HETATM 8 C UNK 0 2.417 2.202 8.352 0.00 0.00 C+0 HETATM 9 C UNK 0 2.648 1.201 7.179 0.00 0.00 C+0 HETATM 10 C UNK 0 3.373 -0.035 7.764 0.00 0.00 C+0 HETATM 11 O UNK 0 4.102 -0.004 8.747 0.00 0.00 O+0 HETATM 12 O UNK 0 3.123 -1.149 7.033 0.00 0.00 O+0 HETATM 13 C UNK 0 3.628 -2.388 7.545 0.00 0.00 C+0 HETATM 14 O UNK 0 4.080 -3.149 6.417 0.00 0.00 O+0 HETATM 15 C UNK 0 4.598 -4.440 6.781 0.00 0.00 C+0 HETATM 16 C UNK 0 5.082 -5.103 5.485 0.00 0.00 C+0 HETATM 17 O UNK 0 4.048 -5.079 4.498 0.00 0.00 O+0 HETATM 18 C UNK 0 3.524 -5.285 7.481 0.00 0.00 C+0 HETATM 19 O UNK 0 4.079 -6.515 7.958 0.00 0.00 O+0 HETATM 20 C UNK 0 2.955 -4.514 8.672 0.00 0.00 C+0 HETATM 21 O UNK 0 1.868 -5.264 9.242 0.00 0.00 O+0 HETATM 22 C UNK 0 2.473 -3.126 8.255 0.00 0.00 C+0 HETATM 23 O UNK 0 2.015 -2.458 9.440 0.00 0.00 O+0 HETATM 24 C UNK 0 3.619 1.883 6.195 0.00 0.00 C+0 HETATM 25 C UNK 0 3.665 1.205 4.830 0.00 0.00 C+0 HETATM 26 C UNK 0 2.293 1.155 4.102 0.00 0.00 C+0 HETATM 27 C UNK 0 1.815 2.619 3.873 0.00 0.00 C+0 HETATM 28 C UNK 0 1.262 0.499 5.029 0.00 0.00 C+0 HETATM 29 C UNK 0 0.334 -0.358 4.555 0.00 0.00 C+0 HETATM 30 C UNK 0 0.150 -0.761 3.124 0.00 0.00 C+0 HETATM 31 C UNK 0 0.986 0.062 2.122 0.00 0.00 C+0 HETATM 32 C UNK 0 0.880 -0.434 0.609 0.00 0.00 C+0 HETATM 33 C UNK 0 1.324 -1.909 0.436 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.613 -0.344 0.170 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.838 -0.489 -1.332 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.019 0.515 -2.142 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.257 0.265 -3.536 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.153 1.207 -4.142 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.452 1.076 -3.576 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.359 2.029 -4.114 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.609 1.793 -5.605 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.484 2.847 -6.028 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.956 2.838 -7.376 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.722 4.037 -7.565 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.102 3.988 -7.152 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.232 3.863 -5.624 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.414 4.833 -4.973 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.880 2.876 -7.878 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.799 3.443 -8.825 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.940 1.935 -8.631 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.671 0.754 -9.004 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.748 1.561 -7.757 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.968 0.600 -8.492 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.271 1.763 -6.362 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.510 1.208 -7.676 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.196 0.919 -5.654 0.00 0.00 C+0 HETATM 57 O UNK 0 0.069 1.271 -6.253 0.00 0.00 O+0 HETATM 58 C UNK 0 0.916 0.147 -6.504 0.00 0.00 C+0 HETATM 59 O UNK 0 2.251 0.493 -6.124 0.00 0.00 O+0 HETATM 60 C UNK 0 3.175 -0.582 -6.339 0.00 0.00 C+0 HETATM 61 C UNK 0 4.548 -0.146 -5.810 0.00 0.00 C+0 HETATM 62 O UNK 0 5.536 -1.141 -6.069 0.00 0.00 O+0 HETATM 63 C UNK 0 3.237 -0.968 -7.829 0.00 0.00 C+0 HETATM 64 O UNK 0 4.050 -2.122 -8.071 0.00 0.00 O+0 HETATM 65 C UNK 0 1.829 -1.288 -8.335 0.00 0.00 C+0 HETATM 66 O UNK 0 1.843 -1.502 -9.755 0.00 0.00 O+0 HETATM 67 C UNK 0 0.866 -0.151 -8.014 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.462 -0.497 -8.447 0.00 0.00 O+0 HETATM 69 C UNK 0 1.517 0.443 -1.842 0.00 0.00 C+0 HETATM 70 C UNK 0 2.151 -0.830 -2.439 0.00 0.00 C+0 HETATM 71 C UNK 0 2.151 1.666 -2.584 0.00 0.00 C+0 HETATM 72 O UNK 0 3.570 1.596 -2.665 0.00 0.00 O+0 HETATM 73 C UNK 0 1.713 0.571 -0.278 0.00 0.00 C+0 HETATM 74 C UNK 0 3.172 0.633 0.215 0.00 0.00 C+0 HETATM 75 C UNK 0 3.244 1.154 1.653 0.00 0.00 C+0 HETATM 76 C UNK 0 2.430 0.336 2.691 0.00 0.00 C+0 HETATM 77 C UNK 0 3.196 -0.999 2.934 0.00 0.00 C+0 HETATM 78 C UNK 0 1.284 0.777 6.537 0.00 0.00 C+0 HETATM 79 C UNK 0 0.118 1.694 6.975 0.00 0.00 C+0 HETATM 80 H UNK 0 -2.581 -1.539 8.480 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.425 -1.186 10.241 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.830 -0.603 9.326 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.475 3.817 8.723 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.246 2.822 9.970 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.914 2.871 8.334 0.00 0.00 H+0 HETATM 86 H UNK 0 1.188 2.536 10.075 0.00 0.00 H+0 HETATM 87 H UNK 0 1.538 0.862 9.776 0.00 0.00 H+0 HETATM 88 H UNK 0 3.328 2.320 8.952 0.00 0.00 H+0 HETATM 89 H UNK 0 2.199 3.204 7.957 0.00 0.00 H+0 HETATM 90 H UNK 0 4.476 -2.226 8.220 0.00 0.00 H+0 HETATM 91 H UNK 0 5.466 -4.312 7.440 0.00 0.00 H+0 HETATM 92 H UNK 0 5.398 -6.138 5.643 0.00 0.00 H+0 HETATM 93 H UNK 0 5.928 -4.543 5.071 0.00 0.00 H+0 HETATM 94 H UNK 0 3.738 -4.153 4.474 0.00 0.00 H+0 HETATM 95 H UNK 0 2.711 -5.537 6.790 0.00 0.00 H+0 HETATM 96 H UNK 0 3.368 -6.922 8.495 0.00 0.00 H+0 HETATM 97 H UNK 0 3.706 -4.437 9.469 0.00 0.00 H+0 HETATM 98 H UNK 0 1.469 -4.660 9.902 0.00 0.00 H+0 HETATM 99 H UNK 0 1.607 -3.222 7.588 0.00 0.00 H+0 HETATM 100 H UNK 0 1.329 -1.806 9.174 0.00 0.00 H+0 HETATM 101 H UNK 0 4.635 1.884 6.613 0.00 0.00 H+0 HETATM 102 H UNK 0 3.360 2.939 6.062 0.00 0.00 H+0 HETATM 103 H UNK 0 4.398 1.736 4.210 0.00 0.00 H+0 HETATM 104 H UNK 0 4.068 0.201 4.989 0.00 0.00 H+0 HETATM 105 H UNK 0 2.601 3.232 3.419 0.00 0.00 H+0 HETATM 106 H UNK 0 1.548 3.121 4.808 0.00 0.00 H+0 HETATM 107 H UNK 0 0.928 2.682 3.239 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.365 -0.829 5.246 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.915 -0.650 2.887 0.00 0.00 H+0 HETATM 110 H UNK 0 0.375 -1.829 3.065 0.00 0.00 H+0 HETATM 111 H UNK 0 0.495 1.045 2.095 0.00 0.00 H+0 HETATM 112 H UNK 0 2.382 -2.011 0.191 0.00 0.00 H+0 HETATM 113 H UNK 0 0.780 -2.422 -0.361 0.00 0.00 H+0 HETATM 114 H UNK 0 1.138 -2.515 1.324 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.206 -1.111 0.681 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.029 0.624 0.480 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.637 -1.510 -1.672 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.906 -0.344 -1.536 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.367 1.524 -1.877 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.758 2.217 -3.967 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.304 1.942 -3.566 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.992 3.046 -3.924 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.117 0.829 -5.725 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.095 2.964 -8.039 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.510 4.967 -7.431 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.268 4.023 -5.311 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.925 2.876 -5.266 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.547 4.781 -5.425 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.507 2.316 -7.174 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.143 2.686 -9.340 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.605 2.384 -9.574 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.980 0.112 -9.271 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.097 1.036 -6.861 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.024 0.716 -8.239 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.909 2.784 -6.529 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.653 0.835 -7.996 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.423 -0.142 -5.828 0.00 0.00 H+0 HETATM 138 H UNK 0 0.598 -0.722 -5.914 0.00 0.00 H+0 HETATM 139 H UNK 0 2.862 -1.460 -5.758 0.00 0.00 H+0 HETATM 140 H UNK 0 4.494 0.026 -4.730 0.00 0.00 H+0 HETATM 141 H UNK 0 4.864 0.794 -6.277 0.00 0.00 H+0 HETATM 142 H UNK 0 6.323 -0.886 -5.552 0.00 0.00 H+0 HETATM 143 H UNK 0 3.657 -0.146 -8.422 0.00 0.00 H+0 HETATM 144 H UNK 0 4.850 -2.018 -7.507 0.00 0.00 H+0 HETATM 145 H UNK 0 1.466 -2.228 -7.900 0.00 0.00 H+0 HETATM 146 H UNK 0 2.604 -2.101 -9.910 0.00 0.00 H+0 HETATM 147 H UNK 0 1.143 0.746 -8.582 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.331 -0.900 -9.333 0.00 0.00 H+0 HETATM 149 H UNK 0 2.169 -0.779 -3.532 0.00 0.00 H+0 HETATM 150 H UNK 0 1.599 -1.737 -2.194 0.00 0.00 H+0 HETATM 151 H UNK 0 3.185 -0.964 -2.107 0.00 0.00 H+0 HETATM 152 H UNK 0 1.787 1.729 -3.615 0.00 0.00 H+0 HETATM 153 H UNK 0 1.882 2.603 -2.083 0.00 0.00 H+0 HETATM 154 H UNK 0 3.858 2.386 -3.154 0.00 0.00 H+0 HETATM 155 H UNK 0 1.295 1.566 -0.048 0.00 0.00 H+0 HETATM 156 H UNK 0 3.755 1.335 -0.385 0.00 0.00 H+0 HETATM 157 H UNK 0 3.680 -0.331 0.128 0.00 0.00 H+0 HETATM 158 H UNK 0 2.887 2.187 1.616 0.00 0.00 H+0 HETATM 159 H UNK 0 4.298 1.210 1.952 0.00 0.00 H+0 HETATM 160 H UNK 0 3.228 -1.638 2.056 0.00 0.00 H+0 HETATM 161 H UNK 0 4.248 -0.818 3.178 0.00 0.00 H+0 HETATM 162 H UNK 0 2.765 -1.588 3.749 0.00 0.00 H+0 HETATM 163 H UNK 0 1.030 -0.196 6.977 0.00 0.00 H+0 HETATM 164 H UNK 0 0.306 2.718 6.632 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.816 1.381 6.488 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 7 79 3 6 CONECT 6 5 83 84 85 CONECT 7 8 5 86 87 CONECT 8 9 7 88 89 CONECT 9 24 78 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 22 14 12 90 CONECT 14 15 13 CONECT 15 18 14 16 91 CONECT 16 17 15 92 93 CONECT 17 16 94 CONECT 18 20 15 19 95 CONECT 19 18 96 CONECT 20 22 18 21 97 CONECT 21 20 98 CONECT 22 13 20 23 99 CONECT 23 22 100 CONECT 24 25 9 101 102 CONECT 25 26 24 103 104 CONECT 26 76 28 25 27 CONECT 27 26 105 106 107 CONECT 28 29 26 78 CONECT 29 28 30 108 CONECT 30 31 29 109 110 CONECT 31 76 30 111 32 CONECT 32 33 34 73 31 CONECT 33 32 112 113 114 CONECT 34 35 32 115 116 CONECT 35 36 34 117 118 CONECT 36 37 35 69 119 CONECT 37 36 38 CONECT 38 56 39 37 120 CONECT 39 40 38 CONECT 40 41 39 121 122 CONECT 41 54 40 42 123 CONECT 42 41 43 CONECT 43 44 42 52 124 CONECT 44 43 45 CONECT 45 48 44 46 125 CONECT 46 47 45 126 127 CONECT 47 46 128 CONECT 48 49 50 45 129 CONECT 49 48 130 CONECT 50 51 52 48 131 CONECT 51 50 132 CONECT 52 53 43 50 133 CONECT 53 52 134 CONECT 54 56 41 55 135 CONECT 55 54 136 CONECT 56 38 54 57 137 CONECT 57 58 56 CONECT 58 57 67 59 138 CONECT 59 60 58 CONECT 60 63 59 61 139 CONECT 61 62 60 140 141 CONECT 62 61 142 CONECT 63 65 60 64 143 CONECT 64 63 144 CONECT 65 67 63 66 145 CONECT 66 65 146 CONECT 67 58 65 68 147 CONECT 68 67 148 CONECT 69 70 71 36 73 CONECT 70 69 149 150 151 CONECT 71 69 72 152 153 CONECT 72 71 154 CONECT 73 74 155 69 32 CONECT 74 73 75 156 157 CONECT 75 74 76 158 159 CONECT 76 75 31 26 77 CONECT 77 76 160 161 162 CONECT 78 28 9 79 163 CONECT 79 78 5 164 165 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 6 CONECT 84 6 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 18 CONECT 96 19 CONECT 97 20 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 27 CONECT 106 27 CONECT 107 27 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 33 CONECT 113 33 CONECT 114 33 CONECT 115 34 CONECT 116 34 CONECT 117 35 CONECT 118 35 CONECT 119 36 CONECT 120 38 CONECT 121 40 CONECT 122 40 CONECT 123 41 CONECT 124 43 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 47 CONECT 129 48 CONECT 130 49 CONECT 131 50 CONECT 132 51 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 55 CONECT 137 56 CONECT 138 58 CONECT 139 60 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 67 CONECT 148 68 CONECT 149 70 CONECT 150 70 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 72 CONECT 155 73 CONECT 156 74 CONECT 157 74 CONECT 158 75 CONECT 159 75 CONECT 160 77 CONECT 161 77 CONECT 162 77 CONECT 163 78 CONECT 164 79 CONECT 165 79 MASTER 0 0 0 0 0 0 0 0 165 0 346 0 END SMILES for NP0033460 (phytolaccasaponin N5)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0033460 (phytolaccasaponin N5)InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)32(59)25(18-55)73-43/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1 3D Structure for NP0033460 (phytolaccasaponin N5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H86O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1135.2570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1134.54582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)32(59)25(18-55)73-43/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FYUHPQSPQGONJB-BLQATLLPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23314444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24770225 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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