Showing NP-Card for parvimoside A (NP0028782)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:34:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028782 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | parvimoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | parvimoside A is found in Stichopus parvimensis. parvimoside A was first documented in 2005 (Iniguez-Martinez, A. M. M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028782 (parvimoside A)
Mrv1652306192122343D
204214 0 0 0 0 999 V2000
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13110 1 1 0 0 0
85191 1 6 0 0 0
86192 1 0 0 0 0
83189 1 1 0 0 0
84190 1 0 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
14111 1 6 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
M END
3D MOL for NP0028782 (parvimoside A)
RDKit 3D
204214 0 0 0 0 0 0 0 0999 V2000
-3.6595 -7.3214 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -6.5582 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 -7.0866 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5492 -6.2963 1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8853 -6.4219 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -6.8216 2.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1559 -5.7667 3.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -6.2058 4.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1805 -5.1600 5.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7242 -5.8224 6.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -4.2240 5.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3906 -3.4403 4.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 -2.0535 5.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6054 -1.2947 3.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7139 -1.4741 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.1038 3.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 0.4101 4.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1406 1.8220 4.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 2.5804 3.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8114 3.3882 3.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4372 3.5985 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 2.5225 1.4146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8120 2.7458 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 1.5821 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 1.2897 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2948 2.3742 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -0.0717 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -0.7508 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 -1.9693 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 -2.1986 -1.8666 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8183 -1.2952 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.0963 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9391 -2.0099 -2.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7160 -3.4180 -2.6750 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5129 -3.9123 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2765 -4.1393 -3.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1098 -4.3893 -8.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1587 -2.9911 -8.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 -3.5590 -2.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3525 -4.6488 -4.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3869 -2.5196 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3331 -3.0289 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -0.5726 -2.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3277 -0.4040 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 0.9640 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 1.2365 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0513 2.3879 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4451 1.9909 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 3.7352 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 4.6519 3.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 5.5166 3.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 4.8142 2.7150 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1989 5.7453 2.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 5.5077 1.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2310 4.6453 2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2993 4.3521 1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2161 3.3252 2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7780 3.8656 3.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0788 5.6210 1.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0259 5.1887 0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8366 6.2238 -0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2080 6.7228 -1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9687 7.7742 -2.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1483 8.3783 -3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0452 7.5037 -4.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3253 7.2264 -2.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1264 8.2530 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0662 6.6210 -1.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2876 6.0198 -1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1914 5.5850 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8888 5.1112 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0952 6.7032 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7450 7.9872 0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 6.8661 1.5673 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9703 7.7845 0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 3.4996 3.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4487 2.7706 2.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -0.3026 5.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5861 -0.1452 6.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -1.8043 5.6870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0015 -2.3580 7.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.8995 6.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -6.2165 5.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8524 -6.4755 5.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 -6.3696 7.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -6.3763 4.3705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1734 -7.6596 3.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 -7.4181 1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 -6.9055 0.3189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7284 -5.5203 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 -4.4722 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 -6.9763 -0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8356 -8.1586 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5796 -6.9833 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4031 -1.6744 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8766 0.1177 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 1.8966 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 2.8682 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 1.5822 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3017 0.9497 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7568 1.9657 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 2.7086 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 1.0049 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 4.4534 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2051 6.2506 4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 6.0923 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 4.6065 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 5.0739 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8737 3.8657 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 2.4329 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0356 3.0163 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0245 4.1090 3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 6.0208 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9992 7.0170 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1135 8.5751 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5884 9.3206 -3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 8.5828 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8856 7.5744 -5.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1913 6.4454 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0255 7.8680 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3720 7.4088 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6126 5.4964 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0458 4.7134 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2401 4.5756 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7483 6.4690 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 8.6122 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 7.3292 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 7.8191 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 3.7110 4.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 3.3000 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 0.1494 6.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -0.6598 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 -2.3000 5.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -3.3317 6.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -6.9310 6.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -5.7290 5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7935 -5.6287 7.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2242 -3.6746 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -6.1331 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
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37 38 1 0
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23 22 1 0
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27 28 2 0
48 46 1 0
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34 33 1 0
33 31 1 0
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64 61 1 0
43 44 2 0
61 60 1 0
34 35 1 1
60 59 1 0
39 41 1 0
31 32 2 0
64 65 1 0
42145 1 1
77 78 1 0
46 47 1 1
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34 36 1 0
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17 83 1 0
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13 14 1 0
14 16 1 0
16 17 1 0
13 12 1 0
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2 1 1 0
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6 7 1 0
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11 12 1 0
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66 65 1 0
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61 62 1 0
20 21 1 0
17 18 1 0
14 15 1 0
6105 1 1
97203 1 6
98204 1 0
3102 1 1
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5104 1 0
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94199 1 6
96202 1 0
11109 1 1
91197 1 6
92198 1 0
8106 1 1
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10108 1 0
89194 1 0
89195 1 0
88193 1 1
90196 1 0
66172 1 1
71177 1 6
72178 1 0
73179 1 1
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75181 1 6
76182 1 0
69174 1 0
69175 1 0
68173 1 1
70176 1 0
59166 1 6
64171 1 1
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78184 1 0
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61167 1 6
63170 1 0
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37134 1 0
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38136 1 0
38137 1 0
39138 1 1
40139 1 0
40140 1 0
40141 1 0
82188 1 0
20117 1 1
57165 1 6
81187 1 1
19116 1 6
56163 1 0
56164 1 0
29127 1 0
29128 1 0
28126 1 0
50154 1 0
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49152 1 0
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24121 1 0
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26123 1 0
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22118 1 1
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83189 1 1
84190 1 0
15112 1 0
15113 1 0
15114 1 0
14111 1 6
1 99 1 0
1100 1 0
1101 1 0
M END
3D SDF for NP0028782 (parvimoside A)
Mrv1652306192122343D
204214 0 0 0 0 999 V2000
-3.6595 -7.3214 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -6.5582 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 -7.0866 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5492 -6.2963 1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8853 -6.4219 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -6.8216 2.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1559 -5.7667 3.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -6.2058 4.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1805 -5.1600 5.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7242 -5.8224 6.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -4.2240 5.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3906 -3.4403 4.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 -2.0535 5.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6054 -1.2947 3.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7139 -1.4741 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.1038 3.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 0.4101 4.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1406 1.8220 4.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 2.5804 3.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8114 3.3882 3.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4372 3.5985 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 2.5225 1.4146 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8120 2.7458 1.7090 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6510 1.5821 1.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4940 1.2897 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2948 2.3742 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -0.0717 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -0.7508 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 -1.9693 -0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.2161 3.3252 2.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7780 3.8656 3.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.3253 7.2264 -2.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.0952 6.7032 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.9100 6.8661 1.5673 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9703 7.7845 0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 3.4996 3.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4487 2.7706 2.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -0.3026 5.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5861 -0.1452 6.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -1.8043 5.6870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0015 -2.3580 7.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -4.8995 6.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -6.2165 5.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8524 -6.4755 5.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2908 -6.3696 7.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8766 0.1177 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 1.8966 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 2.8682 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3017 0.9497 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7568 1.9657 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 2.7086 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 1.0049 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 4.4534 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2051 6.2506 4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 6.0923 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 4.6065 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 5.0739 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8737 3.8657 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 2.4329 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0356 3.0163 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0245 4.1090 3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 6.0208 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9992 7.0170 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1135 8.5751 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5884 9.3206 -3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 8.5828 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8856 7.5744 -5.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1913 6.4454 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0255 7.8680 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3720 7.4088 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6126 5.4964 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0458 4.7134 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2401 4.5756 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7483 6.4690 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 8.6122 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 7.3292 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 7.8191 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 3.7110 4.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 3.3000 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 0.1494 6.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -0.6598 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 -2.3000 5.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -3.3317 6.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -6.9310 6.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -5.7290 5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 -7.4727 5.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 -5.6287 7.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -5.6307 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -7.7373 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 -7.5848 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 -5.3465 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 -5.4596 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -3.6746 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -6.1331 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0367 -8.0188 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
37 38 1 0 0 0 0
6 4 1 0 0 0 0
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39 40 1 0 0 0 0
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97 94 1 0 0 0 0
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93 6 1 0 0 0 0
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3 2 1 0 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
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51156 1 1 0 0 0
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81 82 1 0 0 0 0
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2 1 1 0 0 0 0
94 95 1 0 0 0 0
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88 89 1 0 0 0 0
11 12 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
59 58 1 0 0 0 0
61 62 1 0 0 0 0
20 21 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
6105 1 1 0 0 0
97203 1 6 0 0 0
98204 1 0 0 0 0
3102 1 1 0 0 0
4103 1 6 0 0 0
5104 1 0 0 0 0
95200 1 0 0 0 0
95201 1 0 0 0 0
94199 1 6 0 0 0
96202 1 0 0 0 0
11109 1 1 0 0 0
91197 1 6 0 0 0
92198 1 0 0 0 0
8106 1 1 0 0 0
9107 1 6 0 0 0
10108 1 0 0 0 0
89194 1 0 0 0 0
89195 1 0 0 0 0
88193 1 1 0 0 0
90196 1 0 0 0 0
66172 1 1 0 0 0
71177 1 6 0 0 0
72178 1 0 0 0 0
73179 1 1 0 0 0
74180 1 0 0 0 0
75181 1 6 0 0 0
76182 1 0 0 0 0
69174 1 0 0 0 0
69175 1 0 0 0 0
68173 1 1 0 0 0
70176 1 0 0 0 0
59166 1 6 0 0 0
64171 1 1 0 0 0
77183 1 6 0 0 0
78184 1 0 0 0 0
79185 1 1 0 0 0
80186 1 0 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
61167 1 6 0 0 0
63170 1 0 0 0 0
36132 1 0 0 0 0
36133 1 0 0 0 0
37134 1 0 0 0 0
37135 1 0 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
39138 1 1 0 0 0
40139 1 0 0 0 0
40140 1 0 0 0 0
40141 1 0 0 0 0
82188 1 0 0 0 0
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57165 1 6 0 0 0
81187 1 1 0 0 0
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56163 1 0 0 0 0
56164 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
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50154 1 0 0 0 0
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26123 1 0 0 0 0
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23119 1 0 0 0 0
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14111 1 6 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028782
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C([H])C([H])([H])[C@]78C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7([H])C(=O)C([H])([H])[C@@]8(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(40(75)34(24-86-60)92-56-46(81)43(78)50(33(23-70)91-56)95-57-44(79)41(76)37(72)30(20-67)88-57)97-55-45(80)42(77)49(26(3)87-55)94-59-48(83)52(39(74)32(22-69)90-59)96-58-47(82)51(85-9)38(73)31(21-68)89-58/h14,25-26,28,30-60,67-70,72-83H,10-13,15-24H2,1-9H3/t26-,28-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1
> <INCHI_KEY>
VQUVSAPXBPCWMX-YCMSOVGUSA-N
> <FORMULA>
C66H106O32
> <MOLECULAR_WEIGHT>
1411.542
> <EXACT_MASS>
1410.666721253
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
204
> <JCHEM_AVERAGE_POLARIZABILITY>
146.53437213816326
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,5S,6S,9S,13S,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-2.453072949333337
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.99744984518169
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.608940198208579
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683371145691946
> <JCHEM_POLAR_SURFACE_AREA>
487.0400000000002
> <JCHEM_REFRACTIVITY>
326.1834999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,9S,13S,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028782 (parvimoside A)
RDKit 3D
204214 0 0 0 0 0 0 0 0999 V2000
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1101 1 0
M END
PDB for NP0028782 (parvimoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.660 -7.321 -2.215 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.485 -6.558 -1.024 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.454 -7.087 -0.151 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.549 -6.296 1.149 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.885 -6.422 1.686 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.518 -6.822 2.165 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.156 -5.767 3.061 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.712 -6.206 4.359 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.181 -5.160 5.389 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.724 -5.822 6.542 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.035 -4.224 5.827 0.00 0.00 C+0 HETATM 12 O UNK 0 0.391 -3.440 4.712 0.00 0.00 O+0 HETATM 13 C UNK 0 0.607 -2.054 5.002 0.00 0.00 C+0 HETATM 14 C UNK 0 0.605 -1.295 3.663 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.714 -1.474 2.917 0.00 0.00 C+0 HETATM 16 O UNK 0 0.796 0.104 3.872 0.00 0.00 O+0 HETATM 17 C UNK 0 2.068 0.410 4.450 0.00 0.00 C+0 HETATM 18 O UNK 0 2.141 1.822 4.669 0.00 0.00 O+0 HETATM 19 C UNK 0 2.127 2.580 3.441 0.00 0.00 C+0 HETATM 20 C UNK 0 0.811 3.388 3.336 0.00 0.00 C+0 HETATM 21 O UNK 0 0.437 3.599 1.966 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.330 2.523 1.415 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.812 2.746 1.709 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.651 1.582 1.196 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.494 1.290 -0.325 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.295 2.374 -1.088 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.138 -0.072 -0.739 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.006 -0.751 0.051 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.809 -1.969 -0.355 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.758 -2.199 -1.867 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.818 -1.295 -2.500 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.737 -0.096 -2.703 0.00 0.00 O+0 HETATM 33 O UNK 0 -6.939 -2.010 -2.805 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.716 -3.418 -2.675 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.513 -3.912 -1.454 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.277 -4.139 -3.925 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.145 -3.365 -5.247 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.548 -4.240 -6.439 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.551 -3.485 -7.781 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.110 -4.389 -8.883 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.159 -2.991 -8.176 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.220 -3.559 -2.411 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.330 -3.692 -3.646 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.353 -4.649 -4.410 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.387 -2.520 -3.816 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.293 -2.044 -2.363 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.333 -3.029 -1.609 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.811 -0.573 -2.165 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.328 -0.404 -2.545 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.760 0.964 -2.187 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.962 1.236 -0.683 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.051 2.388 -0.113 0.00 0.00 C+0 HETATM 53 C UNK 0 1.445 1.991 -0.272 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.207 3.735 -0.847 0.00 0.00 C+0 HETATM 55 O UNK 0 0.952 4.652 3.986 0.00 0.00 O+0 HETATM 56 C UNK 0 1.884 5.517 3.341 0.00 0.00 C+0 HETATM 57 C UNK 0 3.103 4.814 2.715 0.00 0.00 C+0 HETATM 58 O UNK 0 4.199 5.745 2.785 0.00 0.00 O+0 HETATM 59 C UNK 0 5.260 5.508 1.855 0.00 0.00 C+0 HETATM 60 O UNK 0 6.231 4.645 2.445 0.00 0.00 O+0 HETATM 61 C UNK 0 7.299 4.352 1.526 0.00 0.00 C+0 HETATM 62 C UNK 0 8.216 3.325 2.208 0.00 0.00 C+0 HETATM 63 O UNK 0 8.778 3.866 3.403 0.00 0.00 O+0 HETATM 64 C UNK 0 8.079 5.621 1.106 0.00 0.00 C+0 HETATM 65 O UNK 0 9.026 5.189 0.112 0.00 0.00 O+0 HETATM 66 C UNK 0 9.837 6.224 -0.447 0.00 0.00 C+0 HETATM 67 O UNK 0 9.208 6.723 -1.624 0.00 0.00 O+0 HETATM 68 C UNK 0 9.969 7.774 -2.243 0.00 0.00 C+0 HETATM 69 C UNK 0 9.148 8.378 -3.393 0.00 0.00 C+0 HETATM 70 O UNK 0 9.045 7.504 -4.517 0.00 0.00 O+0 HETATM 71 C UNK 0 11.325 7.226 -2.707 0.00 0.00 C+0 HETATM 72 O UNK 0 12.126 8.253 -3.296 0.00 0.00 O+0 HETATM 73 C UNK 0 12.066 6.621 -1.513 0.00 0.00 C+0 HETATM 74 O UNK 0 13.288 6.020 -1.973 0.00 0.00 O+0 HETATM 75 C UNK 0 11.191 5.585 -0.810 0.00 0.00 C+0 HETATM 76 O UNK 0 11.889 5.111 0.354 0.00 0.00 O+0 HETATM 77 C UNK 0 7.095 6.703 0.613 0.00 0.00 C+0 HETATM 78 O UNK 0 7.745 7.987 0.532 0.00 0.00 O+0 HETATM 79 C UNK 0 5.910 6.866 1.567 0.00 0.00 C+0 HETATM 80 O UNK 0 4.970 7.785 0.984 0.00 0.00 O+0 HETATM 81 C UNK 0 3.361 3.500 3.465 0.00 0.00 C+0 HETATM 82 O UNK 0 4.449 2.771 2.865 0.00 0.00 O+0 HETATM 83 C UNK 0 2.247 -0.303 5.806 0.00 0.00 C+0 HETATM 84 O UNK 0 3.586 -0.145 6.307 0.00 0.00 O+0 HETATM 85 C UNK 0 1.960 -1.804 5.687 0.00 0.00 C+0 HETATM 86 O UNK 0 2.002 -2.358 7.012 0.00 0.00 O+0 HETATM 87 O UNK 0 1.114 -4.899 6.351 0.00 0.00 O+0 HETATM 88 C UNK 0 1.343 -6.216 5.806 0.00 0.00 C+0 HETATM 89 C UNK 0 2.852 -6.476 5.896 0.00 0.00 C+0 HETATM 90 O UNK 0 3.291 -6.370 7.253 0.00 0.00 O+0 HETATM 91 C UNK 0 0.819 -6.376 4.370 0.00 0.00 C+0 HETATM 92 O UNK 0 1.173 -7.660 3.846 0.00 0.00 O+0 HETATM 93 O UNK 0 -0.354 -7.418 1.592 0.00 0.00 O+0 HETATM 94 C UNK 0 0.070 -6.906 0.319 0.00 0.00 C+0 HETATM 95 C UNK 0 0.728 -5.520 0.442 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.227 -4.472 0.453 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.042 -6.976 -0.754 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.836 -8.159 -1.558 0.00 0.00 O+0 HETATM 99 H UNK 0 -4.580 -6.983 -2.699 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.761 -8.387 -1.989 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.831 -7.149 -2.906 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.716 -8.135 0.049 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.430 -5.225 0.967 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.473 -6.318 0.911 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.011 -7.612 2.744 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.188 -7.166 4.597 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.986 -4.549 4.963 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.556 -6.250 6.266 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.413 -3.585 6.634 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.208 -1.676 5.635 0.00 0.00 H+0 HETATM 111 H UNK 0 1.403 -1.674 3.010 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.931 -2.526 2.712 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.677 -0.945 1.960 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.547 -1.047 3.486 0.00 0.00 H+0 HETATM 115 H UNK 0 2.877 0.118 3.767 0.00 0.00 H+0 HETATM 116 H UNK 0 2.209 1.897 2.588 0.00 0.00 H+0 HETATM 117 H UNK 0 0.009 2.868 3.870 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.023 1.582 1.889 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.155 3.700 1.295 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.969 2.841 2.790 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.366 0.696 1.774 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.702 1.786 1.441 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.370 2.270 -0.889 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.034 3.388 -0.785 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.174 2.316 -2.173 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.249 -0.393 1.048 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.838 -1.802 -0.018 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.434 -2.840 0.195 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.401 -4.993 -1.318 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.579 -3.684 -1.567 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.203 -3.420 -0.529 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.354 -4.308 -3.785 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.835 -5.140 -4.005 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.125 -3.002 -5.383 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.794 -2.482 -5.215 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.872 -5.103 -6.501 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.553 -4.641 -6.255 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.213 -2.614 -7.694 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.156 -3.856 -9.838 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.487 -5.279 -9.021 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.125 -4.720 -8.638 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.438 -3.816 -8.205 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.788 -2.238 -7.475 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.179 -2.526 -9.168 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.983 -4.391 -1.741 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.429 -2.846 -4.228 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.848 -1.781 -4.478 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.396 -3.172 -2.158 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.764 -4.025 -1.485 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.074 -2.671 -0.608 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.363 0.072 -2.859 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.203 -0.574 -3.622 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.701 -1.146 -2.040 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.215 1.741 -2.808 0.00 0.00 H+0 HETATM 155 H UNK 0 0.302 0.950 -2.450 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.588 0.333 -0.172 0.00 0.00 H+0 HETATM 157 H UNK 0 1.757 1.966 -1.321 0.00 0.00 H+0 HETATM 158 H UNK 0 2.107 2.709 0.225 0.00 0.00 H+0 HETATM 159 H UNK 0 1.643 1.005 0.163 0.00 0.00 H+0 HETATM 160 H UNK 0 0.553 4.453 -0.513 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.171 4.210 -0.672 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.079 3.622 -1.928 0.00 0.00 H+0 HETATM 163 H UNK 0 2.205 6.251 4.089 0.00 0.00 H+0 HETATM 164 H UNK 0 1.355 6.092 2.571 0.00 0.00 H+0 HETATM 165 H UNK 0 2.889 4.606 1.659 0.00 0.00 H+0 HETATM 166 H UNK 0 4.857 5.074 0.930 0.00 0.00 H+0 HETATM 167 H UNK 0 6.874 3.866 0.638 0.00 0.00 H+0 HETATM 168 H UNK 0 7.648 2.433 2.491 0.00 0.00 H+0 HETATM 169 H UNK 0 9.036 3.016 1.553 0.00 0.00 H+0 HETATM 170 H UNK 0 8.024 4.109 3.974 0.00 0.00 H+0 HETATM 171 H UNK 0 8.640 6.021 1.960 0.00 0.00 H+0 HETATM 172 H UNK 0 9.999 7.017 0.294 0.00 0.00 H+0 HETATM 173 H UNK 0 10.114 8.575 -1.505 0.00 0.00 H+0 HETATM 174 H UNK 0 9.588 9.321 -3.736 0.00 0.00 H+0 HETATM 175 H UNK 0 8.128 8.583 -3.054 0.00 0.00 H+0 HETATM 176 H UNK 0 9.886 7.574 -5.003 0.00 0.00 H+0 HETATM 177 H UNK 0 11.191 6.445 -3.466 0.00 0.00 H+0 HETATM 178 H UNK 0 13.025 7.868 -3.357 0.00 0.00 H+0 HETATM 179 H UNK 0 12.372 7.409 -0.813 0.00 0.00 H+0 HETATM 180 H UNK 0 13.613 5.496 -1.211 0.00 0.00 H+0 HETATM 181 H UNK 0 11.046 4.713 -1.460 0.00 0.00 H+0 HETATM 182 H UNK 0 11.240 4.576 0.853 0.00 0.00 H+0 HETATM 183 H UNK 0 6.748 6.469 -0.401 0.00 0.00 H+0 HETATM 184 H UNK 0 7.033 8.612 0.285 0.00 0.00 H+0 HETATM 185 H UNK 0 6.252 7.329 2.502 0.00 0.00 H+0 HETATM 186 H UNK 0 4.219 7.819 1.608 0.00 0.00 H+0 HETATM 187 H UNK 0 3.671 3.711 4.496 0.00 0.00 H+0 HETATM 188 H UNK 0 5.249 3.300 3.058 0.00 0.00 H+0 HETATM 189 H UNK 0 1.582 0.149 6.552 0.00 0.00 H+0 HETATM 190 H UNK 0 3.608 -0.660 7.138 0.00 0.00 H+0 HETATM 191 H UNK 0 2.766 -2.300 5.131 0.00 0.00 H+0 HETATM 192 H UNK 0 1.965 -3.332 6.911 0.00 0.00 H+0 HETATM 193 H UNK 0 0.844 -6.931 6.473 0.00 0.00 H+0 HETATM 194 H UNK 0 3.408 -5.729 5.319 0.00 0.00 H+0 HETATM 195 H UNK 0 3.120 -7.473 5.536 0.00 0.00 H+0 HETATM 196 H UNK 0 2.793 -5.629 7.646 0.00 0.00 H+0 HETATM 197 H UNK 0 1.286 -5.631 3.717 0.00 0.00 H+0 HETATM 198 H UNK 0 0.750 -7.737 2.966 0.00 0.00 H+0 HETATM 199 H UNK 0 0.880 -7.585 0.026 0.00 0.00 H+0 HETATM 200 H UNK 0 1.386 -5.346 -0.416 0.00 0.00 H+0 HETATM 201 H UNK 0 1.323 -5.460 1.358 0.00 0.00 H+0 HETATM 202 H UNK 0 0.224 -3.675 0.783 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.978 -6.133 -1.451 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.037 -8.019 -2.096 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 3 1 CONECT 3 4 97 2 102 CONECT 4 6 3 5 103 CONECT 5 4 104 CONECT 6 4 93 7 105 CONECT 7 8 6 CONECT 8 9 91 7 106 CONECT 9 11 8 10 107 CONECT 10 9 108 CONECT 11 9 87 12 109 CONECT 12 13 11 CONECT 13 85 14 12 110 CONECT 14 13 16 15 111 CONECT 15 14 112 113 114 CONECT 16 14 17 CONECT 17 83 16 18 115 CONECT 18 19 17 CONECT 19 20 81 18 116 CONECT 20 19 55 21 117 CONECT 21 22 20 CONECT 22 52 21 23 118 CONECT 23 24 22 119 120 CONECT 24 25 23 121 122 CONECT 25 51 27 24 26 CONECT 26 25 123 124 125 CONECT 27 25 48 28 CONECT 28 27 29 126 CONECT 29 30 28 127 128 CONECT 30 46 29 42 31 CONECT 31 33 30 32 CONECT 32 31 CONECT 33 34 31 CONECT 34 42 33 35 36 CONECT 35 34 129 130 131 CONECT 36 34 37 132 133 CONECT 37 38 36 134 135 CONECT 38 37 39 136 137 CONECT 39 38 40 41 138 CONECT 40 39 139 140 141 CONECT 41 39 142 143 144 CONECT 42 43 30 34 145 CONECT 43 45 42 44 CONECT 44 43 CONECT 45 46 43 146 147 CONECT 46 30 45 48 47 CONECT 47 46 148 149 150 CONECT 48 49 27 46 151 CONECT 49 50 48 152 153 CONECT 50 51 49 154 155 CONECT 51 25 50 52 156 CONECT 52 22 51 53 54 CONECT 53 52 157 158 159 CONECT 54 52 160 161 162 CONECT 55 56 20 CONECT 56 57 55 163 164 CONECT 57 81 56 58 165 CONECT 58 57 59 CONECT 59 79 60 58 166 CONECT 60 61 59 CONECT 61 64 60 62 167 CONECT 62 63 61 168 169 CONECT 63 62 170 CONECT 64 77 61 65 171 CONECT 65 64 66 CONECT 66 75 67 65 172 CONECT 67 68 66 CONECT 68 71 67 69 173 CONECT 69 70 68 174 175 CONECT 70 69 176 CONECT 71 73 68 72 177 CONECT 72 71 178 CONECT 73 75 71 74 179 CONECT 74 73 180 CONECT 75 66 73 76 181 CONECT 76 75 182 CONECT 77 79 64 78 183 CONECT 78 77 184 CONECT 79 59 77 80 185 CONECT 80 79 186 CONECT 81 19 57 82 187 CONECT 82 81 188 CONECT 83 17 85 84 189 CONECT 84 83 190 CONECT 85 83 13 86 191 CONECT 86 85 192 CONECT 87 88 11 CONECT 88 91 87 89 193 CONECT 89 90 88 194 195 CONECT 90 89 196 CONECT 91 8 88 92 197 CONECT 92 91 198 CONECT 93 94 6 CONECT 94 97 93 95 199 CONECT 95 96 94 200 201 CONECT 96 95 202 CONECT 97 3 94 98 203 CONECT 98 97 204 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 3 CONECT 103 4 CONECT 104 5 CONECT 105 6 CONECT 106 8 CONECT 107 9 CONECT 108 10 CONECT 109 11 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 15 CONECT 115 17 CONECT 116 19 CONECT 117 20 CONECT 118 22 CONECT 119 23 CONECT 120 23 CONECT 121 24 CONECT 122 24 CONECT 123 26 CONECT 124 26 CONECT 125 26 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 35 CONECT 130 35 CONECT 131 35 CONECT 132 36 CONECT 133 36 CONECT 134 37 CONECT 135 37 CONECT 136 38 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 40 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 41 CONECT 145 42 CONECT 146 45 CONECT 147 45 CONECT 148 47 CONECT 149 47 CONECT 150 47 CONECT 151 48 CONECT 152 49 CONECT 153 49 CONECT 154 50 CONECT 155 50 CONECT 156 51 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 54 CONECT 162 54 CONECT 163 56 CONECT 164 56 CONECT 165 57 CONECT 166 59 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 63 CONECT 171 64 CONECT 172 66 CONECT 173 68 CONECT 174 69 CONECT 175 69 CONECT 176 70 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 74 CONECT 181 75 CONECT 182 76 CONECT 183 77 CONECT 184 78 CONECT 185 79 CONECT 186 80 CONECT 187 81 CONECT 188 82 CONECT 189 83 CONECT 190 84 CONECT 191 85 CONECT 192 86 CONECT 193 88 CONECT 194 89 CONECT 195 89 CONECT 196 90 CONECT 197 91 CONECT 198 92 CONECT 199 94 CONECT 200 95 CONECT 201 95 CONECT 202 96 CONECT 203 97 CONECT 204 98 MASTER 0 0 0 0 0 0 0 0 204 0 428 0 END SMILES for NP0028782 (parvimoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C([H])C([H])([H])[C@]78C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7([H])C(=O)C([H])([H])[C@@]8(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028782 (parvimoside A)InChI=1S/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(40(75)34(24-86-60)92-56-46(81)43(78)50(33(23-70)91-56)95-57-44(79)41(76)37(72)30(20-67)88-57)97-55-45(80)42(77)49(26(3)87-55)94-59-48(83)52(39(74)32(22-69)90-59)96-58-47(82)51(85-9)38(73)31(21-68)89-58/h14,25-26,28,30-60,67-70,72-83H,10-13,15-24H2,1-9H3/t26-,28-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1 3D Structure for NP0028782 (parvimoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H106O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1411.5420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1410.66672 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,5S,6S,9S,13S,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,5S,6S,9S,13S,16S,18R)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])C([H])([H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C6=C([H])C([H])([H])[C@]78C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]7([H])C(=O)C([H])([H])[C@@]8(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(40(75)34(24-86-60)92-56-46(81)43(78)50(33(23-70)91-56)95-57-44(79)41(76)37(72)30(20-67)88-57)97-55-45(80)42(77)49(26(3)87-55)94-59-48(83)52(39(74)32(22-69)90-59)96-58-47(82)51(85-9)38(73)31(21-68)89-58/h14,25-26,28,30-60,67-70,72-83H,10-13,15-24H2,1-9H3/t26-,28-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VQUVSAPXBPCWMX-YCMSOVGUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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