Showing NP-Card for dianversicoside B (NP0034304)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:04:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dianversicoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dianversicoside B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. dianversicoside B is found in Dianthus versicolor. It was first documented in 2009 (PMID: 19290648). Based on a literature review a significant number of articles have been published on dianversicoside B (PMID: 34428791) (PMID: 34428794) (PMID: 34428777) (PMID: 34428769). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034304 (dianversicoside B)
Mrv1652306202120043D
184192 0 0 0 0 999 V2000
2.8895 -1.5035 5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0034304 (dianversicoside B)
RDKit 3D
184192 0 0 0 0 0 0 0 0999 V2000
2.8895 -1.5035 5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -2.4530 4.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6826 -3.1912 4.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -3.4724 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -4.0067 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -2.8860 1.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2274 -2.8291 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -3.1275 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.4129 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -2.2111 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6649 -1.2110 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 -0.8340 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5139 0.3408 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.4727 1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 2.3348 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3675 -0.6384 3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -2.1193 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 1.0056 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2866 2.8572 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9601 3.2614 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 1 1
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54140 1 0
53138 1 6
55141 1 0
M END
3D SDF for NP0034304 (dianversicoside B)
Mrv1652306202120043D
184192 0 0 0 0 999 V2000
2.8895 -1.5035 5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -2.4530 4.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6826 -3.1912 4.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -3.4724 3.6281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6496 -4.0067 2.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6500 -2.8860 1.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2274 -2.8291 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -3.1275 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.4129 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -2.2111 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6649 -1.2110 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 -0.8340 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5139 0.3408 1.9019 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6420 1.4727 1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 2.3348 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9023 1.7887 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 2.6233 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0606 1.9150 -2.4975 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1344 6.3834 3.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9264 7.1976 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 -2.0384 1.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0824 -1.6917 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9979 -1.5011 1.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0430 -1.6312 2.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3211 -0.4112 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 0.8204 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 2.0159 0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0346 1.8227 -1.0835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1626 3.0570 -2.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8217 3.4130 -2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 4.3119 -1.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0597 5.4879 -2.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1613 5.1014 -3.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4576 6.2613 -3.9085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 3.8837 -4.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8091 4.2931 -5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1174 3.4486 -4.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2285 3.5157 -4.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9907 2.9136 -5.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 2.7083 -3.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 1.3925 -3.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9461 0.2231 -2.8645 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9129 0.3799 -1.7143 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4990 0.1735 -2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -0.7384 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6576 -0.7459 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 -2.1639 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6354 -3.2673 -0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9176 -3.6404 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -2.0629 5.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 -0.9183 4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 -0.7971 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -3.7421 5.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 -2.4875 5.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -3.9119 4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -4.3151 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -3.0144 3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 -4.5621 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 -4.7524 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -1.8271 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -0.5032 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 0.0268 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 0.6394 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 2.4414 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 2.7585 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.5810 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 1.5893 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 -1.0113 -3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -1.1934 -5.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -1.9917 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 -2.8206 -5.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -3.6988 -4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3802 -2.7512 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -3.8775 -5.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -3.2630 -3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -6.4129 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 3.8273 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 5.7171 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 4.9386 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 6.3910 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 3.5519 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 5.1972 3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 5.0790 5.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 3.6722 6.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 3.0274 6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 3.8514 8.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 6.0949 6.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 6.3292 7.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 7.4547 4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 8.6554 5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 6.2381 3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 8.0748 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -2.3072 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 -2.4845 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 -3.0818 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 -4.2545 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9856 -4.0376 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 -6.1853 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4117 -6.4883 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 -4.3357 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9191 -6.1801 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5797 -5.2578 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -6.8971 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -8.5995 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 -6.7469 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -6.3281 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -3.8012 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 -4.3969 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 -1.1398 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 -0.6384 3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -2.1193 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 1.0056 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 2.2572 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 2.8572 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 1.8297 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 3.2614 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 4.4646 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 2.8484 -3.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4416 4.0439 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 4.6553 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 5.9443 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 6.2879 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 4.8835 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3829 6.1799 -4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 4.8732 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2996 4.9210 -5.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 3.4232 -5.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9052 2.6739 -6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1876 2.4747 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 1.4495 -4.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 1.1627 -4.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.1333 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.7035 -3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 -0.6932 -3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.0045 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 0.0252 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8387 -1.3742 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 -1.1440 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 0.2460 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.1417 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -2.4768 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -4.1638 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -3.9502 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
34 35 1 0 0 0 0
39 40 1 0 0 0 0
69 68 1 0 0 0 0
84 86 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
66 86 1 0 0 0 0
18 19 1 0 0 0 0
36 45 1 0 0 0 0
45 43 1 0 0 0 0
43 41 1 0 0 0 0
66 64 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 6 1 0 0 0 0
64 6 1 0 0 0 0
41 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
64 65 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 65 1 0 0 0 0
74 75 1 0 0 0 0
70 71 1 6 0 0 0
10 62 1 0 0 0 0
84 85 1 6 0 0 0
62 49 1 0 0 0 0
76 77 1 0 0 0 0
49 47 1 0 0 0 0
2 1 1 1 0 0 0
47 12 1 0 0 0 0
6 7 1 6 0 0 0
12 11 1 0 0 0 0
86 87 1 1 0 0 0
11 10 1 0 0 0 0
89 90 1 0 0 0 0
2 3 1 0 0 0 0
47 48 1 0 0 0 0
76 78 1 6 0 0 0
78 80 1 0 0 0 0
49 50 1 0 0 0 0
62 63 1 0 0 0 0
78 79 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
36 35 1 0 0 0 0
13 14 1 0 0 0 0
19 20 1 0 0 0 0
15 34 1 0 0 0 0
20 22 1 0 0 0 0
73 74 1 0 0 0 0
22 23 1 0 0 0 0
34 32 1 0 0 0 0
23 26 1 0 0 0 0
32 30 1 0 0 0 0
26 27 1 0 0 0 0
30 17 1 0 0 0 0
27 29 1 0 0 0 0
17 16 1 0 0 0 0
20 21 2 0 0 0 0
73 72 1 0 0 0 0
23 25 1 1 0 0 0
74 76 1 0 0 0 0
23 24 1 0 0 0 0
76 81 1 0 0 0 0
27 28 2 0 0 0 0
70 72 1 0 0 0 0
70 81 1 0 0 0 0
16 15 1 0 0 0 0
30 31 1 0 0 0 0
70 69 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
69 84 1 0 0 0 0
51 60 1 0 0 0 0
60 58 1 0 0 0 0
58 56 1 0 0 0 0
56 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
32 33 1 0 0 0 0
54 55 1 0 0 0 0
38 39 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
53 54 1 0 0 0 0
51 50 1 0 0 0 0
36123 1 6 0 0 0
41128 1 1 0 0 0
42129 1 0 0 0 0
43130 1 6 0 0 0
44131 1 0 0 0 0
45132 1 1 0 0 0
46133 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
38124 1 6 0 0 0
40127 1 0 0 0 0
15105 1 6 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
32120 1 6 0 0 0
33121 1 0 0 0 0
34122 1 1 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
17106 1 6 0 0 0
10101 1 6 0 0 0
47134 1 1 0 0 0
48135 1 0 0 0 0
49136 1 6 0 0 0
62148 1 1 0 0 0
63149 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
12102 1 6 0 0 0
80169 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
74164 1 1 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
81170 1 1 0 0 0
83173 1 0 0 0 0
83174 1 0 0 0 0
69156 1 1 0 0 0
67153 1 0 0 0 0
68154 1 0 0 0 0
68155 1 0 0 0 0
88181 1 0 0 0 0
88182 1 0 0 0 0
89183 1 6 0 0 0
64150 1 1 0 0 0
5 99 1 0 0 0 0
5100 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
75165 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
85175 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
87178 1 0 0 0 0
87179 1 0 0 0 0
87180 1 0 0 0 0
90184 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
82171 1 0 0 0 0
82172 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
29117 1 0 0 0 0
25114 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
51137 1 6 0 0 0
56142 1 6 0 0 0
57143 1 0 0 0 0
58144 1 6 0 0 0
59145 1 0 0 0 0
60146 1 1 0 0 0
61147 1 0 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
53138 1 6 0 0 0
55141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034304
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1
> <INCHI_KEY>
PNSMADRLWPYERC-USFLOVTGSA-N
> <FORMULA>
C60H94O30
> <MOLECULAR_WEIGHT>
1295.382
> <EXACT_MASS>
1294.582991627
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
131.44462502080466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
-0.07
> <JCHEM_LOGP>
-3.1086301813333344
> <ALOGPS_LOGS>
-2.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.510350125734821
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6696648162369914
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345401357
> <JCHEM_POLAR_SURFACE_AREA>
495.26000000000016
> <JCHEM_REFRACTIVITY>
297.1738
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034304 (dianversicoside B)
RDKit 3D
184192 0 0 0 0 0 0 0 0999 V2000
2.8895 -1.5035 5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -2.4530 4.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6826 -3.1912 4.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -3.4724 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -4.0067 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 -2.8860 1.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2274 -2.8291 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -3.1275 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 -2.4129 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -2.2111 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6649 -1.2110 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 -0.8340 1.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5139 0.3408 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 1.4727 1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 2.3348 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9023 1.7887 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 2.6233 -1.3994 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0606 1.9150 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 0.7515 -2.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0836 -3.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 0.4269 -4.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 -1.1509 -4.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -2.4402 -3.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0167 -2.7530 -4.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -2.2480 -2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 -3.5928 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -4.8161 -3.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 -4.9687 -2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -5.7639 -3.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 3.9693 -1.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2022 4.8434 -2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 4.6394 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3401 5.8630 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 3.7073 1.2811 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0651 4.3072 2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 5.0278 3.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5296 4.2593 4.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 4.9055 5.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0961 3.9502 6.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 4.5504 7.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 6.2518 5.8774 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0386 6.9859 6.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0034304 (dianversicoside B)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 2.890 -1.504 5.113 0.00 0.00 C+0 HETATM 2 C UNK 0 3.504 -2.453 4.066 0.00 0.00 C+0 HETATM 3 C UNK 0 4.683 -3.191 4.731 0.00 0.00 C+0 HETATM 4 C UNK 0 2.423 -3.472 3.628 0.00 0.00 C+0 HETATM 5 C UNK 0 2.650 -4.007 2.212 0.00 0.00 C+0 HETATM 6 C UNK 0 2.650 -2.886 1.123 0.00 0.00 C+0 HETATM 7 C UNK 0 1.227 -2.829 0.531 0.00 0.00 C+0 HETATM 8 O UNK 0 0.929 -3.127 -0.623 0.00 0.00 O+0 HETATM 9 O UNK 0 0.320 -2.413 1.460 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.998 -2.211 0.946 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.665 -1.211 1.724 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.914 -0.834 1.113 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.514 0.341 1.902 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.642 1.473 1.966 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.697 2.335 0.825 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.902 1.789 -0.230 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.867 2.623 -1.399 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.061 1.915 -2.498 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.782 0.752 -2.939 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.195 0.084 -3.971 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.171 0.427 -4.547 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.987 -1.151 -4.324 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.363 -2.440 -3.762 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.017 -2.753 -4.427 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.181 -2.248 -2.358 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.366 -3.593 -3.975 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.075 -4.816 -3.147 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.171 -4.969 -2.343 0.00 0.00 O+0 HETATM 29 O UNK 0 -3.019 -5.764 -3.321 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.225 3.969 -1.050 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.202 4.843 -2.182 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.015 4.639 0.073 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.340 5.863 0.415 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.147 3.707 1.281 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.065 4.307 2.212 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.420 5.028 3.265 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.530 4.259 4.461 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.961 4.906 5.602 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.096 3.950 6.795 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.598 4.550 7.989 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.656 6.252 5.877 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.039 6.986 6.942 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.593 7.125 4.624 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.351 8.330 4.816 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.134 6.383 3.405 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.926 7.198 2.231 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.878 -2.038 1.102 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.082 -1.692 0.414 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.208 -3.253 0.432 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.981 -4.446 0.648 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.922 -4.738 -0.385 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.191 -4.248 0.036 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.333 -4.875 -0.592 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.057 -5.713 0.473 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.455 -4.872 1.557 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.008 -5.692 -1.856 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.585 -4.772 -2.877 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.888 -6.716 -1.626 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.456 -7.976 -1.248 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.892 -6.265 -0.551 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.564 -6.722 -0.904 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.818 -3.512 1.030 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.219 -4.651 0.390 0.00 0.00 O+0 HETATM 64 C UNK 0 2.998 -1.501 1.737 0.00 0.00 C+0 HETATM 65 C UNK 0 4.043 -1.631 2.863 0.00 0.00 C+0 HETATM 66 C UNK 0 3.321 -0.411 0.709 0.00 0.00 C+0 HETATM 67 C UNK 0 2.813 0.820 0.918 0.00 0.00 C+0 HETATM 68 C UNK 0 2.990 2.016 0.034 0.00 0.00 C+0 HETATM 69 C UNK 0 4.035 1.823 -1.083 0.00 0.00 C+0 HETATM 70 C UNK 0 4.163 3.057 -2.090 0.00 0.00 C+0 HETATM 71 C UNK 0 2.822 3.413 -2.781 0.00 0.00 C+0 HETATM 72 C UNK 0 4.609 4.312 -1.279 0.00 0.00 C+0 HETATM 73 C UNK 0 5.060 5.488 -2.143 0.00 0.00 C+0 HETATM 74 C UNK 0 6.161 5.101 -3.127 0.00 0.00 C+0 HETATM 75 O UNK 0 6.458 6.261 -3.909 0.00 0.00 O+0 HETATM 76 C UNK 0 5.796 3.884 -4.027 0.00 0.00 C+0 HETATM 77 C UNK 0 4.809 4.293 -5.137 0.00 0.00 C+0 HETATM 78 C UNK 0 7.117 3.449 -4.678 0.00 0.00 C+0 HETATM 79 O UNK 0 8.229 3.516 -4.173 0.00 0.00 O+0 HETATM 80 O UNK 0 6.991 2.914 -5.907 0.00 0.00 O+0 HETATM 81 C UNK 0 5.306 2.708 -3.110 0.00 0.00 C+0 HETATM 82 C UNK 0 4.989 1.393 -3.851 0.00 0.00 C+0 HETATM 83 C UNK 0 4.946 0.223 -2.865 0.00 0.00 C+0 HETATM 84 C UNK 0 3.913 0.380 -1.714 0.00 0.00 C+0 HETATM 85 C UNK 0 2.499 0.174 -2.334 0.00 0.00 C+0 HETATM 86 C UNK 0 4.165 -0.738 -0.535 0.00 0.00 C+0 HETATM 87 C UNK 0 5.658 -0.746 -0.092 0.00 0.00 C+0 HETATM 88 C UNK 0 3.816 -2.164 -1.069 0.00 0.00 C+0 HETATM 89 C UNK 0 3.635 -3.267 -0.016 0.00 0.00 C+0 HETATM 90 O UNK 0 4.918 -3.640 0.495 0.00 0.00 O+0 HETATM 91 H UNK 0 2.493 -2.063 5.968 0.00 0.00 H+0 HETATM 92 H UNK 0 2.067 -0.918 4.687 0.00 0.00 H+0 HETATM 93 H UNK 0 3.635 -0.797 5.495 0.00 0.00 H+0 HETATM 94 H UNK 0 4.356 -3.742 5.620 0.00 0.00 H+0 HETATM 95 H UNK 0 5.462 -2.487 5.043 0.00 0.00 H+0 HETATM 96 H UNK 0 5.140 -3.912 4.044 0.00 0.00 H+0 HETATM 97 H UNK 0 2.389 -4.315 4.330 0.00 0.00 H+0 HETATM 98 H UNK 0 1.428 -3.014 3.678 0.00 0.00 H+0 HETATM 99 H UNK 0 3.594 -4.562 2.216 0.00 0.00 H+0 HETATM 100 H UNK 0 1.875 -4.752 1.988 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.924 -1.827 -0.073 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.724 -0.503 0.086 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.660 0.027 2.942 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.494 0.639 1.513 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.739 2.441 0.497 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.894 2.759 -1.763 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.906 2.581 -3.353 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.096 1.589 -2.096 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.002 -1.011 -3.928 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.090 -1.193 -5.415 0.00 0.00 H+0 HETATM 111 H UNK 0 0.732 -1.992 -4.189 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.113 -2.821 -5.516 0.00 0.00 H+0 HETATM 113 H UNK 0 0.399 -3.699 -4.064 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.380 -2.751 -2.083 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.406 -3.878 -5.033 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.366 -3.263 -3.664 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.869 -6.413 -2.586 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.186 3.827 -0.728 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.943 5.717 -1.822 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.006 4.939 -0.294 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.976 6.391 0.953 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.169 3.552 1.757 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.359 5.197 3.037 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.890 5.079 5.433 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.144 3.672 6.953 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.538 3.027 6.601 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.604 3.851 8.670 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.705 6.095 6.157 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.826 6.329 7.643 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.563 7.455 4.439 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.081 8.655 5.700 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.218 6.238 3.495 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.287 8.075 2.482 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.155 -2.307 2.130 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.659 -2.485 0.433 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.101 -3.082 -0.646 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.629 -4.255 -1.323 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.986 -4.038 -0.868 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.954 -6.185 0.064 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.412 -6.488 0.895 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.672 -4.336 1.785 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.919 -6.180 -2.222 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.580 -5.258 -3.722 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.365 -6.897 -2.571 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.710 -8.600 -1.148 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.124 -6.747 0.407 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.973 -6.328 -0.218 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.928 -3.801 2.083 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.914 -4.397 -0.508 0.00 0.00 H+0 HETATM 150 H UNK 0 2.098 -1.140 2.255 0.00 0.00 H+0 HETATM 151 H UNK 0 4.367 -0.638 3.201 0.00 0.00 H+0 HETATM 152 H UNK 0 4.943 -2.119 2.480 0.00 0.00 H+0 HETATM 153 H UNK 0 2.199 1.006 1.800 0.00 0.00 H+0 HETATM 154 H UNK 0 2.003 2.257 -0.369 0.00 0.00 H+0 HETATM 155 H UNK 0 3.287 2.857 0.670 0.00 0.00 H+0 HETATM 156 H UNK 0 5.002 1.830 -0.564 0.00 0.00 H+0 HETATM 157 H UNK 0 1.960 3.261 -2.129 0.00 0.00 H+0 HETATM 158 H UNK 0 2.761 4.465 -3.068 0.00 0.00 H+0 HETATM 159 H UNK 0 2.646 2.848 -3.698 0.00 0.00 H+0 HETATM 160 H UNK 0 5.442 4.044 -0.615 0.00 0.00 H+0 HETATM 161 H UNK 0 3.795 4.655 -0.629 0.00 0.00 H+0 HETATM 162 H UNK 0 4.216 5.944 -2.672 0.00 0.00 H+0 HETATM 163 H UNK 0 5.432 6.288 -1.489 0.00 0.00 H+0 HETATM 164 H UNK 0 7.056 4.883 -2.527 0.00 0.00 H+0 HETATM 165 H UNK 0 7.383 6.180 -4.204 0.00 0.00 H+0 HETATM 166 H UNK 0 3.965 4.873 -4.761 0.00 0.00 H+0 HETATM 167 H UNK 0 5.300 4.921 -5.891 0.00 0.00 H+0 HETATM 168 H UNK 0 4.408 3.423 -5.667 0.00 0.00 H+0 HETATM 169 H UNK 0 7.905 2.674 -6.165 0.00 0.00 H+0 HETATM 170 H UNK 0 6.188 2.475 -2.488 0.00 0.00 H+0 HETATM 171 H UNK 0 4.058 1.450 -4.420 0.00 0.00 H+0 HETATM 172 H UNK 0 5.773 1.163 -4.580 0.00 0.00 H+0 HETATM 173 H UNK 0 5.959 0.133 -2.462 0.00 0.00 H+0 HETATM 174 H UNK 0 4.761 -0.704 -3.421 0.00 0.00 H+0 HETATM 175 H UNK 0 2.475 -0.693 -3.003 0.00 0.00 H+0 HETATM 176 H UNK 0 2.180 1.004 -2.956 0.00 0.00 H+0 HETATM 177 H UNK 0 1.725 0.025 -1.575 0.00 0.00 H+0 HETATM 178 H UNK 0 5.839 -1.374 0.779 0.00 0.00 H+0 HETATM 179 H UNK 0 6.312 -1.144 -0.874 0.00 0.00 H+0 HETATM 180 H UNK 0 6.026 0.246 0.181 0.00 0.00 H+0 HETATM 181 H UNK 0 2.889 -2.142 -1.642 0.00 0.00 H+0 HETATM 182 H UNK 0 4.592 -2.477 -1.780 0.00 0.00 H+0 HETATM 183 H UNK 0 3.259 -4.164 -0.526 0.00 0.00 H+0 HETATM 184 H UNK 0 5.456 -3.950 -0.254 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 4 65 1 3 CONECT 3 2 94 95 96 CONECT 4 5 2 97 98 CONECT 5 6 4 99 100 CONECT 6 89 64 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 62 11 9 101 CONECT 11 12 10 CONECT 12 47 11 13 102 CONECT 13 14 12 103 104 CONECT 14 13 15 CONECT 15 34 16 14 105 CONECT 16 17 15 CONECT 17 30 16 18 106 CONECT 18 19 17 107 108 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 23 109 110 CONECT 23 22 26 25 24 CONECT 24 23 111 112 113 CONECT 25 23 114 CONECT 26 23 27 115 116 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 27 117 CONECT 30 32 17 31 118 CONECT 31 30 119 CONECT 32 34 30 33 120 CONECT 33 32 121 CONECT 34 35 15 32 122 CONECT 35 34 36 CONECT 36 45 37 35 123 CONECT 37 38 36 CONECT 38 41 37 39 124 CONECT 39 40 38 125 126 CONECT 40 39 127 CONECT 41 43 38 42 128 CONECT 42 41 129 CONECT 43 45 41 44 130 CONECT 44 43 131 CONECT 45 36 43 46 132 CONECT 46 45 133 CONECT 47 49 12 48 134 CONECT 48 47 135 CONECT 49 62 47 50 136 CONECT 50 49 51 CONECT 51 60 52 50 137 CONECT 52 53 51 CONECT 53 56 52 54 138 CONECT 54 55 53 139 140 CONECT 55 54 141 CONECT 56 58 53 57 142 CONECT 57 56 143 CONECT 58 60 56 59 144 CONECT 59 58 145 CONECT 60 51 58 61 146 CONECT 61 60 147 CONECT 62 10 49 63 148 CONECT 63 62 149 CONECT 64 66 6 65 150 CONECT 65 64 2 151 152 CONECT 66 67 86 64 CONECT 67 66 68 153 CONECT 68 69 67 154 155 CONECT 69 68 70 84 156 CONECT 70 71 72 81 69 CONECT 71 70 157 158 159 CONECT 72 73 70 160 161 CONECT 73 74 72 162 163 CONECT 74 75 73 76 164 CONECT 75 74 165 CONECT 76 77 78 74 81 CONECT 77 76 166 167 168 CONECT 78 76 80 79 CONECT 79 78 CONECT 80 78 169 CONECT 81 76 70 82 170 CONECT 82 81 83 171 172 CONECT 83 82 84 173 174 CONECT 84 86 85 83 69 CONECT 85 84 175 176 177 CONECT 86 84 66 88 87 CONECT 87 86 178 179 180 CONECT 88 86 89 181 182 CONECT 89 88 6 90 183 CONECT 90 89 184 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 5 CONECT 101 10 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 15 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 22 CONECT 110 22 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 36 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 46 CONECT 134 47 CONECT 135 48 CONECT 136 49 CONECT 137 51 CONECT 138 53 CONECT 139 54 CONECT 140 54 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 67 CONECT 154 68 CONECT 155 68 CONECT 156 69 CONECT 157 71 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 77 CONECT 167 77 CONECT 168 77 CONECT 169 80 CONECT 170 81 CONECT 171 82 CONECT 172 82 CONECT 173 83 CONECT 174 83 CONECT 175 85 CONECT 176 85 CONECT 177 85 CONECT 178 87 CONECT 179 87 CONECT 180 87 CONECT 181 88 CONECT 182 88 CONECT 183 89 CONECT 184 90 MASTER 0 0 0 0 0 0 0 0 184 0 384 0 END SMILES for NP0034304 (dianversicoside B)[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034304 (dianversicoside B)InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1 3D Structure for NP0034304 (dianversicoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H94O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1295.3820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1294.58299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNSMADRLWPYERC-USFLOVTGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24623320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 65756 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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