Showing NP-Card for antonioside C (NP0039244)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:44:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | antonioside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | antonioside C is found in Antonia ovata. It was first documented in 2021 (PMID: 34130365). Based on a literature review a significant number of articles have been published on Antonioside C (PMID: 34130354) (PMID: 34130353) (PMID: 34130351) (PMID: 34130347). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039244 (antonioside C)
Mrv1652306202123443D
181189 0 0 0 0 999 V2000
7.3205 2.7939 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 3.4321 8.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 4.0494 8.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.2105 10.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 4.6620 7.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 5.3468 8.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 4.3271 6.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 4.9324 5.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5464 5.4609 4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3619 6.5137 4.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 6.1907 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 7.3897 5.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 5.0989 5.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 6.0611 3.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0548 7.3747 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 6.3953 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 5.0191 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8110 4.4621 3.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8330 3.4655 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 3.9413 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.1319 1.7730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0765 1.6310 1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3045 0.7374 1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5053 0.7854 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 1.2913 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0463 -1.8691 -1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4198 -4.1204 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2904 -2.1845 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7574 -7.2354 -9.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -6.3891 -7.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 -7.3380 -6.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -6.0313 -5.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2343 -5.2821 -5.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.7374 -3.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.5930 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -4.9288 -1.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2588 -5.9372 -1.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4437 -6.3043 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -7.1789 -2.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0698 -8.0655 -2.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -6.8008 -3.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2384 -8.0085 -4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -2.6801 -3.9513 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2385 -2.0239 -5.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 -1.9071 -4.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6105 -0.9622 -3.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -0.9893 -3.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0187 0.3265 -2.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2579 0.2629 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.2262 -4.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0410 -2.6319 -4.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.7269 -5.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0153 0.6880 -5.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -1.4782 -6.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1845 -2.6524 -6.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -1.7095 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9196 -2.1739 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1289 -1.2719 2.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2214 1.0893 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0225 1.2277 4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.9628 2.8792 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0292 1.7574 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 1.5017 4.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0844 2.5052 4.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1836 2.5464 3.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 3.9214 4.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4252 3.7787 5.9994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9298 5.0367 6.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3590 1.7220 8.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2060 2.9175 10.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2842 3.2316 8.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4168 3.3786 7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3861 3.6697 10.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 5.2681 10.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 3.8313 10.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 5.8253 5.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 4.6594 3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7282 7.7041 6.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3022 7.1303 6.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 8.1998 5.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 8.1580 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 7.7561 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 7.2496 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 5.5067 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 7.1551 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 6.7792 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 5.4665 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 4.2105 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 5.3254 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 5.0089 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 3.5765 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 3.2795 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 1.5955 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 1.7333 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 0.6834 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 -0.0067 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 2.2514 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7123 0.2665 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 0.8073 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5455 -5.9395 -8.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4243 -7.7454 -7.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3509 -7.8649 -9.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -5.5065 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -7.5853 -7.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4555 -6.1295 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -4.0080 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 -5.3015 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -5.4922 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 -7.0640 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -7.7397 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -8.7468 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -6.4092 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -7.7865 -5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8337 -1.8059 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 0.5131 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 1.1799 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 1.1430 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -0.7498 -4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -3.0848 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -0.9343 -6.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8966 -0.5965 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8354 -0.5813 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -0.8491 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5021 0.7716 4.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.2664 4.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 2.1659 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 2.2456 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 0.7078 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 0.5669 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 1.2493 4.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 2.1071 5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6298 1.6814 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 3.2388 6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 3.2147 5.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 5.3288 7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
78 79 1 1 0 0 0
19 18 1 0 0 0 0
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82 83 1 0 0 0 0
83 85 1 0 0 0 0
75 23 1 0 0 0 0
75 76 1 0 0 0 0
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22 21 1 0 0 0 0
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29 28 1 0 0 0 0
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42129 1 0 0 0 0
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37126 1 6 0 0 0
59146 1 1 0 0 0
31122 1 6 0 0 0
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77167 1 0 0 0 0
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22112 1 6 0 0 0
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21110 1 0 0 0 0
21111 1 0 0 0 0
81172 1 0 0 0 0
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81174 1 0 0 0 0
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12 98 1 0 0 0 0
12 99 1 0 0 0 0
M END
3D MOL for NP0039244 (antonioside C)
RDKit 3D
181189 0 0 0 0 0 0 0 0999 V2000
7.3205 2.7939 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 3.4321 8.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 4.0494 8.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.2105 10.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 4.6620 7.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 5.3468 8.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 4.3271 6.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 4.9324 5.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5464 5.4609 4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3619 6.5137 4.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 6.1907 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 7.3897 5.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 5.0989 5.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 6.0611 3.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0548 7.3747 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 6.3953 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 5.0191 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 4.4621 3.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8330 3.4655 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 3.9413 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.1319 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 1.6310 1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3045 0.7374 1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5053 0.7854 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 1.2913 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0187 0.3265 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 0.2629 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2226 -7.7865 -5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8337 -1.8059 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 0.5131 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 1.1799 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 1.1430 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -0.7498 -4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -3.0848 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -0.9343 -6.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5546 2.1659 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 2.2456 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 0.7078 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 0.5669 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 1.2493 4.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 2.1071 5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8241 3.2388 6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5082 5.3288 7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
78 79 1 1
19 18 1 0
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75 23 1 0
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76 77 1 0
22 21 1 0
18 85 1 0
78 80 1 0
19 20 2 0
20 21 1 0
85 86 1 1
75 72 1 0
18 17 1 0
85 8 1 0
8 9 1 0
9 14 1 0
14 17 1 0
23 25 1 0
25 26 1 0
26 27 1 0
14 15 1 1
27 72 1 0
14 16 1 0
77 78 1 0
41 40 1 0
83 84 1 0
86 87 1 0
40 39 1 0
8 7 1 0
7 5 1 0
44 45 1 0
5 6 2 0
46 47 1 0
5 3 1 0
48 49 1 0
3 4 1 0
29 59 1 0
3 2 2 0
59 37 1 0
2 1 1 0
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32 34 1 0
35 31 1 0
31 30 1 0
30 29 1 0
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37 38 1 0
59 60 1 0
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61 70 1 0
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66 63 1 0
63 62 1 0
62 61 1 0
66 67 1 0
68 69 1 0
70 71 1 0
72 74 1 0
64 65 1 0
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9 10 1 0
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11 12 1 0
23 22 1 0
11 13 2 0
41 42 1 0
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29 28 1 0
50 49 1 0
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22112 1 6
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21110 1 0
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24113 1 0
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8 95 1 1
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17106 1 0
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16105 1 0
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4 92 1 0
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70156 1 6
71157 1 0
64149 1 0
64150 1 0
63148 1 1
65151 1 0
12 97 1 0
12 98 1 0
12 99 1 0
M END
3D SDF for NP0039244 (antonioside C)
Mrv1652306202123443D
181189 0 0 0 0 999 V2000
7.3205 2.7939 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 3.4321 8.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 4.0494 8.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.2105 10.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 4.6620 7.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 5.3468 8.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 4.3271 6.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 4.9324 5.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5464 5.4609 4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3619 6.5137 4.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 6.1907 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 7.3897 5.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 5.0989 5.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 6.0611 3.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0548 7.3747 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 6.3953 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 5.0191 2.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8110 4.4621 3.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8330 3.4655 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 3.9413 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.1319 1.7730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0765 1.6310 1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3045 0.7374 1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5053 0.7854 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 1.2913 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7401 0.3534 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1216 -1.0303 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0463 -1.8691 -1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.7238 -3.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2879 -1.9773 -3.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -3.2595 -3.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4988 -3.2634 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4198 -4.1204 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2904 -2.1845 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -4.3817 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.6075 -3.9332 -4.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.0201 -5.8584 -6.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -6.0481 -8.0347 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6716 -6.5971 -8.8867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0699 -7.8849 -8.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -7.0003 -7.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7574 -7.2354 -9.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -6.3891 -7.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 -7.3380 -6.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -6.0313 -5.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2343 -5.2821 -5.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.7374 -3.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.5930 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -4.9288 -1.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2588 -5.9372 -1.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4437 -6.3043 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -7.1789 -2.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0698 -8.0655 -2.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -6.8008 -3.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2384 -8.0085 -4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -2.6801 -3.9513 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2385 -2.0239 -5.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8349 -1.9071 -4.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6105 -0.9622 -3.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -0.9893 -3.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0187 0.3265 -2.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2579 0.2629 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.2262 -4.4202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0410 -2.6319 -4.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.7269 -5.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0153 0.6880 -5.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -1.4782 -6.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1845 -2.6524 -6.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -1.7095 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9196 -2.1739 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 -3.0028 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -0.7181 0.8881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1289 -1.2719 2.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0734 -0.4256 2.6153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2214 1.0893 2.8043 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0225 1.2277 4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 1.9628 2.8792 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0292 1.7574 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 1.5017 4.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0844 2.5052 4.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1836 2.5464 3.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 3.9214 4.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4252 3.7787 5.9994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9298 5.0367 6.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3590 1.7220 8.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2060 2.9175 10.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2842 3.2316 8.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4168 3.3786 7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3861 3.6697 10.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 5.2681 10.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 3.8313 10.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 5.8253 5.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 4.6594 3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7282 7.7041 6.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3022 7.1303 6.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 8.1998 5.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 8.1580 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 7.7561 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 7.2496 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 5.5067 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 7.1551 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 6.7792 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 5.4665 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 4.2105 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 5.3254 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 5.0089 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 3.5765 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3058 3.2795 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 1.5955 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 1.7333 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 0.6834 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 -0.0067 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 2.2514 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 1.4971 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 0.2665 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 0.8073 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 -0.9098 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 -0.6890 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 -3.4591 -4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6258 -2.3080 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3994 -4.6938 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 -6.1312 -4.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 -3.7458 -5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -4.2101 -6.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 -5.0767 -8.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -6.6904 -9.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 -5.9395 -8.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4243 -7.7454 -7.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -7.9755 -7.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 -7.8649 -9.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -5.5065 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -7.5853 -7.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -6.9595 -5.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 -6.1295 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -4.0080 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 -5.3015 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -5.4922 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 -7.0640 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -7.7397 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -8.7468 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -6.4092 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -7.7865 -5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -2.9826 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 -2.8932 -4.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -1.8059 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 0.5131 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 1.1799 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 1.1430 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -0.7498 -4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -3.0848 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -0.9343 -6.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 0.9576 -6.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -0.8495 -6.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -3.1617 -6.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -2.5401 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.3907 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4377 -3.0005 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 -3.5930 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -3.6621 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -2.7664 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -0.5965 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -1.3413 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -2.2895 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -0.5813 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -0.8491 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 0.7114 4.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 0.7716 4.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.2664 4.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 2.1659 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 2.2456 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 0.7078 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 0.5669 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 1.2493 4.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 2.1071 5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6298 1.6814 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 3.2388 6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 3.2147 5.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 5.3288 7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
78 79 1 1 0 0 0
19 18 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 85 1 0 0 0 0
75 23 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
22 21 1 0 0 0 0
18 85 1 0 0 0 0
78 80 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
85 86 1 1 0 0 0
75 72 1 0 0 0 0
18 17 1 0 0 0 0
85 8 1 0 0 0 0
8 9 1 0 0 0 0
9 14 1 0 0 0 0
14 17 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
14 15 1 1 0 0 0
27 72 1 0 0 0 0
14 16 1 0 0 0 0
77 78 1 0 0 0 0
41 40 1 0 0 0 0
83 84 1 0 0 0 0
86 87 1 0 0 0 0
40 39 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
44 45 1 0 0 0 0
5 6 2 0 0 0 0
46 47 1 0 0 0 0
5 3 1 0 0 0 0
48 49 1 0 0 0 0
3 4 1 0 0 0 0
29 59 1 0 0 0 0
3 2 2 0 0 0 0
59 37 1 0 0 0 0
2 1 1 0 0 0 0
37 35 1 0 0 0 0
32 34 1 0 0 0 0
35 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
59 60 1 0 0 0 0
50 57 1 0 0 0 0
57 55 1 0 0 0 0
55 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
32 33 2 0 0 0 0
42 43 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
27 28 1 0 0 0 0
72 73 1 1 0 0 0
22 78 1 0 0 0 0
61 70 1 0 0 0 0
70 68 1 0 0 0 0
68 66 1 0 0 0 0
66 63 1 0 0 0 0
63 62 1 0 0 0 0
62 61 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
72 74 1 0 0 0 0
64 65 1 0 0 0 0
23 24 1 1 0 0 0
9 10 1 0 0 0 0
19 80 1 0 0 0 0
10 11 1 0 0 0 0
80 81 1 6 0 0 0
11 12 1 0 0 0 0
23 22 1 0 0 0 0
11 13 2 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
50 49 1 0 0 0 0
63 64 1 0 0 0 0
61 60 1 0 0 0 0
39127 1 6 0 0 0
44132 1 1 0 0 0
45133 1 0 0 0 0
46134 1 6 0 0 0
47135 1 0 0 0 0
48136 1 1 0 0 0
42129 1 0 0 0 0
42130 1 0 0 0 0
41128 1 6 0 0 0
43131 1 0 0 0 0
29121 1 1 0 0 0
35124 1 1 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
59146 1 1 0 0 0
31122 1 6 0 0 0
87181 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
22112 1 6 0 0 0
20109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
79169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
75164 1 6 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
27120 1 6 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
82175 1 0 0 0 0
82176 1 0 0 0 0
83177 1 1 0 0 0
86179 1 0 0 0 0
86180 1 0 0 0 0
18108 1 1 0 0 0
8 95 1 1 0 0 0
9 96 1 6 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
84178 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
2 91 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
34123 1 0 0 0 0
50137 1 1 0 0 0
53140 1 6 0 0 0
54141 1 0 0 0 0
55142 1 1 0 0 0
56143 1 0 0 0 0
57144 1 6 0 0 0
58145 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
61147 1 1 0 0 0
66152 1 1 0 0 0
67153 1 0 0 0 0
68154 1 6 0 0 0
69155 1 0 0 0 0
70156 1 6 0 0 0
71157 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
63148 1 1 0 0 0
65151 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039244
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H94O27/c1-11-24(2)50(77)87-48-47(79-25(3)64)55(4,5)18-27-26-12-13-32-57(8)16-15-34(56(6,7)31(57)14-17-58(32,9)59(26,10)19-33(66)60(27,48)23-63)82-54-46(86-52-41(73)38(70)36(68)29(20-61)80-52)43(42(74)44(84-54)49(75)76)83-53-45(39(71)37(69)30(21-62)81-53)85-51-40(72)35(67)28(65)22-78-51/h11-12,27-48,51-54,61-63,65-74H,13-23H2,1-10H3,(H,75,76)/b24-11+/t27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
WHCGQIMLFMIHLT-GJAREMOGSA-N
> <FORMULA>
C60H94O27
> <MOLECULAR_WEIGHT>
1247.385
> <EXACT_MASS>
1246.598247767
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
129.79063623847665
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
-0.7369190610000003
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910782853172512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840087659
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67268797928607
> <JCHEM_POLAR_SURFACE_AREA>
426.7300000000001
> <JCHEM_REFRACTIVITY>
294.4599
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039244 (antonioside C)
RDKit 3D
181189 0 0 0 0 0 0 0 0999 V2000
7.3205 2.7939 8.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 3.4321 8.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 4.0494 8.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 4.2105 10.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 4.6620 7.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 5.3468 8.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 4.3271 6.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 4.9324 5.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5464 5.4609 4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3619 6.5137 4.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 6.1907 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 7.3897 5.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 5.0989 5.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 6.0611 3.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0548 7.3747 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 6.3953 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 5.0191 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 4.4621 3.5798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8330 3.4655 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 3.9413 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.1319 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 1.6310 1.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3045 0.7374 1.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5053 0.7854 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 1.2913 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 0.3534 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -1.0303 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0463 -1.8691 -1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.7238 -3.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2879 -1.9773 -3.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -3.2595 -3.5451 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4988 -3.2634 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4198 -4.1204 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2904 -2.1845 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -4.3817 -3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3658 -5.5548 -4.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 -3.9332 -4.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6511 -5.0204 -4.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -5.1884 -5.8699 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0201 -5.8584 -6.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -6.0481 -8.0347 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6716 -6.5971 -8.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -7.8849 -8.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -7.0003 -7.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7574 -7.2354 -9.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 -6.3891 -7.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 -7.3380 -6.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 -6.0313 -5.7163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2343 -5.2821 -5.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.7374 -3.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8845 -4.5930 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 -4.9288 -1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 -5.9372 -1.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4437 -6.3043 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -7.1789 -2.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0698 -8.0655 -2.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -6.8008 -3.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2384 -8.0085 -4.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0039244 (antonioside C)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 7.321 2.794 8.987 0.00 0.00 C+0 HETATM 2 C UNK 0 6.232 3.432 8.185 0.00 0.00 C+0 HETATM 3 C UNK 0 5.120 4.049 8.636 0.00 0.00 C+0 HETATM 4 C UNK 0 4.733 4.210 10.078 0.00 0.00 C+0 HETATM 5 C UNK 0 4.138 4.662 7.687 0.00 0.00 C+0 HETATM 6 O UNK 0 3.192 5.347 8.054 0.00 0.00 O+0 HETATM 7 O UNK 0 4.401 4.327 6.402 0.00 0.00 O+0 HETATM 8 C UNK 0 3.589 4.932 5.359 0.00 0.00 C+0 HETATM 9 C UNK 0 4.546 5.461 4.267 0.00 0.00 C+0 HETATM 10 O UNK 0 5.362 6.514 4.854 0.00 0.00 O+0 HETATM 11 C UNK 0 6.624 6.191 5.244 0.00 0.00 C+0 HETATM 12 C UNK 0 7.283 7.390 5.854 0.00 0.00 C+0 HETATM 13 O UNK 0 7.161 5.099 5.129 0.00 0.00 O+0 HETATM 14 C UNK 0 3.787 6.061 3.057 0.00 0.00 C+0 HETATM 15 C UNK 0 3.055 7.375 3.412 0.00 0.00 C+0 HETATM 16 C UNK 0 4.800 6.395 1.939 0.00 0.00 C+0 HETATM 17 C UNK 0 2.786 5.019 2.518 0.00 0.00 C+0 HETATM 18 C UNK 0 1.811 4.462 3.580 0.00 0.00 C+0 HETATM 19 C UNK 0 0.833 3.466 2.938 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.321 3.941 2.426 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.403 3.132 1.773 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.077 1.631 1.595 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.305 0.737 1.112 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.505 0.785 2.091 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.803 1.291 -0.257 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.740 0.353 -1.015 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.122 -1.030 -1.221 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.046 -1.869 -1.923 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.994 -1.724 -3.346 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.288 -1.977 -3.902 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.823 -3.260 -3.545 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.499 -3.263 -2.168 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.420 -4.120 -1.301 0.00 0.00 O+0 HETATM 34 O UNK 0 -7.290 -2.184 -1.968 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.776 -4.382 -3.652 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.366 -5.555 -4.244 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.607 -3.933 -4.533 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.651 -5.020 -4.573 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.067 -5.188 -5.870 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.020 -5.858 -6.699 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.523 -6.048 -8.035 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.672 -6.597 -8.887 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.070 -7.885 -8.422 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.319 -7.000 -7.990 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.757 -7.235 -9.284 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.231 -6.389 -7.101 0.00 0.00 C+0 HETATM 47 O UNK 0 0.849 -7.338 -6.963 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.782 -6.031 -5.716 0.00 0.00 C+0 HETATM 49 O UNK 0 0.234 -5.282 -5.018 0.00 0.00 O+0 HETATM 50 C UNK 0 0.474 -5.737 -3.684 0.00 0.00 C+0 HETATM 51 O UNK 0 0.885 -4.593 -2.913 0.00 0.00 O+0 HETATM 52 C UNK 0 1.122 -4.929 -1.544 0.00 0.00 C+0 HETATM 53 C UNK 0 2.259 -5.937 -1.412 0.00 0.00 C+0 HETATM 54 O UNK 0 2.444 -6.304 -0.046 0.00 0.00 O+0 HETATM 55 C UNK 0 1.940 -7.179 -2.242 0.00 0.00 C+0 HETATM 56 O UNK 0 3.070 -8.066 -2.212 0.00 0.00 O+0 HETATM 57 C UNK 0 1.598 -6.801 -3.684 0.00 0.00 C+0 HETATM 58 O UNK 0 1.238 -8.008 -4.370 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.939 -2.680 -3.951 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.239 -2.024 -5.031 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.835 -1.907 -4.768 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.611 -0.962 -3.732 0.00 0.00 O+0 HETATM 63 C UNK 0 0.755 -0.989 -3.272 0.00 0.00 C+0 HETATM 64 C UNK 0 1.019 0.327 -2.530 0.00 0.00 C+0 HETATM 65 O UNK 0 2.258 0.263 -1.833 0.00 0.00 O+0 HETATM 66 C UNK 0 1.777 -1.226 -4.420 0.00 0.00 C+0 HETATM 67 O UNK 0 2.041 -2.632 -4.610 0.00 0.00 O+0 HETATM 68 C UNK 0 1.210 -0.727 -5.758 0.00 0.00 C+0 HETATM 69 O UNK 0 1.015 0.688 -5.725 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.107 -1.478 -6.069 0.00 0.00 C+0 HETATM 71 O UNK 0 0.185 -2.652 -6.860 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.700 -1.710 0.121 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.920 -2.174 0.940 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.919 -3.003 -0.245 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.750 -0.718 0.888 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.129 -1.272 2.187 0.00 0.00 C+0 HETATM 77 C UNK 0 0.073 -0.426 2.615 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.221 1.089 2.804 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.022 1.228 4.137 0.00 0.00 C+0 HETATM 80 C UNK 0 1.170 1.963 2.879 0.00 0.00 C+0 HETATM 81 C UNK 0 2.029 1.757 1.591 0.00 0.00 C+0 HETATM 82 C UNK 0 2.039 1.502 4.095 0.00 0.00 C+0 HETATM 83 C UNK 0 3.084 2.505 4.609 0.00 0.00 C+0 HETATM 84 O UNK 0 4.184 2.546 3.709 0.00 0.00 O+0 HETATM 85 C UNK 0 2.498 3.921 4.869 0.00 0.00 C+0 HETATM 86 C UNK 0 1.425 3.779 5.999 0.00 0.00 C+0 HETATM 87 O UNK 0 0.930 5.037 6.448 0.00 0.00 O+0 HETATM 88 H UNK 0 7.359 1.722 8.770 0.00 0.00 H+0 HETATM 89 H UNK 0 7.206 2.918 10.065 0.00 0.00 H+0 HETATM 90 H UNK 0 8.284 3.232 8.707 0.00 0.00 H+0 HETATM 91 H UNK 0 6.417 3.379 7.111 0.00 0.00 H+0 HETATM 92 H UNK 0 5.386 3.670 10.767 0.00 0.00 H+0 HETATM 93 H UNK 0 4.758 5.268 10.362 0.00 0.00 H+0 HETATM 94 H UNK 0 3.719 3.831 10.245 0.00 0.00 H+0 HETATM 95 H UNK 0 3.108 5.825 5.774 0.00 0.00 H+0 HETATM 96 H UNK 0 5.205 4.659 3.920 0.00 0.00 H+0 HETATM 97 H UNK 0 6.728 7.704 6.742 0.00 0.00 H+0 HETATM 98 H UNK 0 8.302 7.130 6.154 0.00 0.00 H+0 HETATM 99 H UNK 0 7.330 8.200 5.122 0.00 0.00 H+0 HETATM 100 H UNK 0 3.759 8.158 3.714 0.00 0.00 H+0 HETATM 101 H UNK 0 2.499 7.756 2.547 0.00 0.00 H+0 HETATM 102 H UNK 0 2.337 7.250 4.227 0.00 0.00 H+0 HETATM 103 H UNK 0 5.367 5.507 1.640 0.00 0.00 H+0 HETATM 104 H UNK 0 5.520 7.155 2.263 0.00 0.00 H+0 HETATM 105 H UNK 0 4.291 6.779 1.048 0.00 0.00 H+0 HETATM 106 H UNK 0 2.207 5.466 1.698 0.00 0.00 H+0 HETATM 107 H UNK 0 3.356 4.210 2.056 0.00 0.00 H+0 HETATM 108 H UNK 0 1.209 5.325 3.899 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.531 5.009 2.487 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.603 3.576 0.791 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.306 3.280 2.370 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.402 1.595 0.730 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.578 1.733 2.627 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.466 0.683 1.580 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.481 -0.007 2.841 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.314 2.251 -0.115 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.942 1.497 -0.907 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.712 0.267 -0.519 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.972 0.807 -1.986 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.216 -0.910 -1.826 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.754 -0.689 -3.613 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.634 -3.459 -4.257 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.626 -2.308 -1.057 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.399 -4.694 -2.671 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.614 -6.131 -4.484 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.981 -3.746 -5.550 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.826 -4.210 -6.297 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.235 -5.077 -8.458 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.377 -6.690 -9.936 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.545 -5.939 -8.831 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.424 -7.745 -7.522 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.598 -7.976 -7.570 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.351 -7.865 -9.738 0.00 0.00 H+0 HETATM 134 H UNK 0 0.211 -5.506 -7.580 0.00 0.00 H+0 HETATM 135 H UNK 0 1.073 -7.585 -7.885 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.014 -6.960 -5.178 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.456 -6.130 -3.250 0.00 0.00 H+0 HETATM 138 H UNK 0 1.380 -4.008 -1.009 0.00 0.00 H+0 HETATM 139 H UNK 0 0.198 -5.301 -1.085 0.00 0.00 H+0 HETATM 140 H UNK 0 3.198 -5.492 -1.763 0.00 0.00 H+0 HETATM 141 H UNK 0 3.061 -7.064 -0.067 0.00 0.00 H+0 HETATM 142 H UNK 0 1.114 -7.740 -1.786 0.00 0.00 H+0 HETATM 143 H UNK 0 2.873 -8.747 -2.887 0.00 0.00 H+0 HETATM 144 H UNK 0 2.493 -6.409 -4.184 0.00 0.00 H+0 HETATM 145 H UNK 0 1.223 -7.787 -5.331 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.224 -2.983 -3.176 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.483 -2.893 -4.453 0.00 0.00 H+0 HETATM 148 H UNK 0 0.834 -1.806 -2.545 0.00 0.00 H+0 HETATM 149 H UNK 0 0.224 0.513 -1.801 0.00 0.00 H+0 HETATM 150 H UNK 0 1.035 1.180 -3.214 0.00 0.00 H+0 HETATM 151 H UNK 0 2.405 1.143 -1.442 0.00 0.00 H+0 HETATM 152 H UNK 0 2.736 -0.750 -4.193 0.00 0.00 H+0 HETATM 153 H UNK 0 2.000 -3.085 -3.743 0.00 0.00 H+0 HETATM 154 H UNK 0 1.939 -0.934 -6.551 0.00 0.00 H+0 HETATM 155 H UNK 0 0.725 0.958 -6.615 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.766 -0.850 -6.678 0.00 0.00 H+0 HETATM 157 H UNK 0 0.847 -3.162 -6.340 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.623 -2.540 1.928 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.665 -1.391 1.079 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.438 -3.001 0.440 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.661 -3.593 0.639 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.512 -3.662 -0.889 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.992 -2.766 -0.779 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.897 -0.597 0.200 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.858 -1.341 2.997 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.757 -2.289 2.035 0.00 0.00 H+0 HETATM 167 H UNK 0 0.835 -0.581 1.848 0.00 0.00 H+0 HETATM 168 H UNK 0 0.491 -0.849 3.537 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.980 0.711 4.105 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.502 0.772 4.983 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.232 2.266 4.403 0.00 0.00 H+0 HETATM 172 H UNK 0 1.555 2.166 0.694 0.00 0.00 H+0 HETATM 173 H UNK 0 3.002 2.246 1.654 0.00 0.00 H+0 HETATM 174 H UNK 0 2.263 0.708 1.402 0.00 0.00 H+0 HETATM 175 H UNK 0 2.550 0.567 3.827 0.00 0.00 H+0 HETATM 176 H UNK 0 1.414 1.249 4.952 0.00 0.00 H+0 HETATM 177 H UNK 0 3.485 2.107 5.550 0.00 0.00 H+0 HETATM 178 H UNK 0 4.630 1.681 3.741 0.00 0.00 H+0 HETATM 179 H UNK 0 1.824 3.239 6.866 0.00 0.00 H+0 HETATM 180 H UNK 0 0.554 3.215 5.662 0.00 0.00 H+0 HETATM 181 H UNK 0 1.508 5.329 7.186 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 3 1 91 CONECT 3 5 4 2 CONECT 4 3 92 93 94 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 85 9 7 95 CONECT 9 8 14 10 96 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 97 98 99 CONECT 13 11 CONECT 14 9 17 15 16 CONECT 15 14 100 101 102 CONECT 16 14 103 104 105 CONECT 17 18 14 106 107 CONECT 18 19 85 17 108 CONECT 19 18 20 80 CONECT 20 19 21 109 CONECT 21 22 20 110 111 CONECT 22 21 78 23 112 CONECT 23 75 25 24 22 CONECT 24 23 113 114 115 CONECT 25 23 26 116 117 CONECT 26 25 27 118 119 CONECT 27 26 72 28 120 CONECT 28 27 29 CONECT 29 59 30 28 121 CONECT 30 31 29 CONECT 31 35 30 32 122 CONECT 32 34 33 31 CONECT 33 32 CONECT 34 32 123 CONECT 35 37 31 36 124 CONECT 36 35 125 CONECT 37 59 35 38 126 CONECT 38 37 39 CONECT 39 40 48 38 127 CONECT 40 41 39 CONECT 41 40 44 42 128 CONECT 42 43 41 129 130 CONECT 43 42 131 CONECT 44 45 46 41 132 CONECT 45 44 133 CONECT 46 47 48 44 134 CONECT 47 46 135 CONECT 48 49 39 46 136 CONECT 49 48 50 CONECT 50 57 51 49 137 CONECT 51 52 50 CONECT 52 53 51 138 139 CONECT 53 55 52 54 140 CONECT 54 53 141 CONECT 55 57 53 56 142 CONECT 56 55 143 CONECT 57 50 55 58 144 CONECT 58 57 145 CONECT 59 29 37 60 146 CONECT 60 59 61 CONECT 61 70 62 60 147 CONECT 62 63 61 CONECT 63 66 62 64 148 CONECT 64 65 63 149 150 CONECT 65 64 151 CONECT 66 68 63 67 152 CONECT 67 66 153 CONECT 68 70 66 69 154 CONECT 69 68 155 CONECT 70 61 68 71 156 CONECT 71 70 157 CONECT 72 75 27 73 74 CONECT 73 72 158 159 160 CONECT 74 72 161 162 163 CONECT 75 23 76 72 164 CONECT 76 75 77 165 166 CONECT 77 76 78 167 168 CONECT 78 79 80 77 22 CONECT 79 78 169 170 171 CONECT 80 82 78 19 81 CONECT 81 80 172 173 174 CONECT 82 80 83 175 176 CONECT 83 82 85 84 177 CONECT 84 83 178 CONECT 85 83 18 86 8 CONECT 86 85 87 179 180 CONECT 87 86 181 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 4 CONECT 93 4 CONECT 94 4 CONECT 95 8 CONECT 96 9 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 15 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 16 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 24 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 27 CONECT 121 29 CONECT 122 31 CONECT 123 34 CONECT 124 35 CONECT 125 36 CONECT 126 37 CONECT 127 39 CONECT 128 41 CONECT 129 42 CONECT 130 42 CONECT 131 43 CONECT 132 44 CONECT 133 45 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 50 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 54 CONECT 142 55 CONECT 143 56 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 61 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 73 CONECT 159 73 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 77 CONECT 168 77 CONECT 169 79 CONECT 170 79 CONECT 171 79 CONECT 172 81 CONECT 173 81 CONECT 174 81 CONECT 175 82 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 86 CONECT 180 86 CONECT 181 87 MASTER 0 0 0 0 0 0 0 0 181 0 378 0 END SMILES for NP0039244 (antonioside C)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0039244 (antonioside C)InChI=1S/C60H94O27/c1-11-24(2)50(77)87-48-47(79-25(3)64)55(4,5)18-27-26-12-13-32-57(8)16-15-34(56(6,7)31(57)14-17-58(32,9)59(26,10)19-33(66)60(27,48)23-63)82-54-46(86-52-41(73)38(70)36(68)29(20-61)80-52)43(42(74)44(84-54)49(75)76)83-53-45(39(71)37(69)30(21-62)81-53)85-51-40(72)35(67)28(65)22-78-51/h11-12,27-48,51-54,61-63,65-74H,13-23H2,1-10H3,(H,75,76)/b24-11+/t27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 3D Structure for NP0039244 (antonioside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1247.3850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1246.59825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H94O27/c1-11-24(2)50(77)87-48-47(79-25(3)64)55(4,5)18-27-26-12-13-32-57(8)16-15-34(56(6,7)31(57)14-17-58(32,9)59(26,10)19-33(66)60(27,48)23-63)82-54-46(86-52-41(73)38(70)36(68)29(20-61)80-52)43(42(74)44(84-54)49(75)76)83-53-45(39(71)37(69)30(21-62)81-53)85-51-40(72)35(67)28(65)22-78-51/h11-12,27-48,51-54,61-63,65-74H,13-23H2,1-10H3,(H,75,76)/b24-11+/t27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WHCGQIMLFMIHLT-GJAREMOGSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 45378553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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