Showing NP-Card for lotoideside B (NP0031037)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:14:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | lotoideside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | lotoideside B is found in Glinus lotoides. lotoideside B was first documented in 2005 (Biswas, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031037 (lotoideside B)
Mrv1652306202100143D
144151 0 0 0 0 999 V2000
3.1526 -3.0726 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.8537 1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7222 -4.5018 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6722 -5.3283 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0809 -5.9497 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 -6.9271 -1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9443 -6.8656 -2.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2676 -5.6172 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -5.2949 -3.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0567 -5.3816 -2.6780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3244 -4.4092 -1.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6833 -2.9842 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5399 -2.9205 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.7533 -3.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 -1.2860 -3.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4417 -1.0430 -4.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -0.2769 -3.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4641 -0.3991 -1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3300 0.1650 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -1.9099 -1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3034 -2.0685 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4775 -1.1477 0.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2325 0.3157 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3156 1.3172 0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7464 0.9725 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 1.4416 2.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0556 2.7987 2.4124 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6432 3.7153 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9025 5.0001 1.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3838 5.9010 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 5.8244 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 4.5193 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 5.4730 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9314 5.8578 2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 6.8047 2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9555 7.2623 1.6513 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7737 8.3496 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 6.1765 3.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6721 7.1137 4.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 5.6897 4.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4884 5.0063 6.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 4.7659 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2339 4.3998 5.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 2.7514 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7943 2.8951 -1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4970 4.2181 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.9524 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8469 0.4465 -1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9773 -0.1157 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -3.8717 -3.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3705 -3.9906 -5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -3.5306 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -7.9328 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -9.2122 -2.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6454 -9.4196 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2875 -10.6921 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -8.3249 -1.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6225 -8.4817 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -4.4682 -0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8386 -5.2647 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4857 -3.7279 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5017 -2.8306 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 -2.9320 0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0574 -2.3532 2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.7366 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -2.6007 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -2.2952 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -4.6184 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -6.1010 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -6.7063 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -6.8991 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 -6.0471 -4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -6.3968 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -5.1948 -3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 -4.3407 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9960 -4.8703 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -2.8771 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 -2.0732 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 -3.8026 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -2.8533 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -1.0717 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -1.1753 -5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -0.3836 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 0.7372 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.1115 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 -0.1678 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 1.2562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -2.1773 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -3.0990 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 -1.8818 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -1.2109 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -1.5403 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 0.6140 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 0.9016 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 0.0155 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 1.7204 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 0.6323 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 1.4542 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 2.6932 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 3.1821 3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 4.0264 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 6.8696 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 5.4616 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 6.1133 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 6.0016 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 6.8063 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 5.3340 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 6.3501 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 7.6914 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 6.4392 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 7.5849 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 8.1368 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 5.3266 3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 6.6924 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 6.5419 5.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 4.5565 6.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 3.8329 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 3.8985 4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 2.8602 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 2.6649 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 4.2192 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 2.0438 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 2.3610 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 0.6320 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 -0.4190 -3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 -0.9838 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -3.0992 -5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -4.1822 -5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -4.8175 -5.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -2.6345 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -3.3602 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -4.3454 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -9.3308 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 -9.9716 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -9.3803 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -11.3748 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -8.4561 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -9.4268 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -3.7489 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 -5.8479 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 -4.4314 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0200 -3.3580 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -2.1054 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8682 -1.9222 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
55 54 1 0 0 0 0
12 20 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
20 18 1 0 0 0 0
54 53 1 0 0 0 0
53 7 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
20 21 1 0 0 0 0
18 48 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
23 48 1 0 0 0 0
6 5 1 0 0 0 0
4 5 1 0 0 0 0
59 60 1 0 0 0 0
7 8 1 0 0 0 0
23 24 1 0 0 0 0
48 47 1 0 0 0 0
47 45 1 0 0 0 0
45 44 1 0 0 0 0
12 13 1 1 0 0 0
28 27 1 0 0 0 0
18 19 1 1 0 0 0
23 93 1 1 0 0 0
4 59 1 0 0 0 0
44119 1 1 0 0 0
59 61 1 0 0 0 0
28 29 1 0 0 0 0
61 63 1 0 0 0 0
45 46 1 0 0 0 0
9 8 1 0 0 0 0
63 2 1 0 0 0 0
50 51 1 6 0 0 0
26 24 1 0 0 0 0
50 52 1 0 0 0 0
15 16 1 0 0 0 0
24 44 1 0 0 0 0
48 49 1 6 0 0 0
44 28 1 0 0 0 0
24 25 1 6 0 0 0
27 26 1 0 0 0 0
29 30 1 0 0 0 0
10 9 1 0 0 0 0
29 31 1 0 0 0 0
2 3 1 0 0 0 0
29 32 1 1 0 0 0
3 4 1 0 0 0 0
63 64 1 0 0 0 0
61 62 1 0 0 0 0
10 11 1 0 0 0 0
9 50 1 0 0 0 0
50 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
7 6 1 0 0 0 0
6 57 1 0 0 0 0
33 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
57 55 1 0 0 0 0
36 37 1 0 0 0 0
2 1 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
4 69 1 1 0 0 0
63143 1 6 0 0 0
64144 1 0 0 0 0
61141 1 1 0 0 0
62142 1 0 0 0 0
59139 1 6 0 0 0
60140 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
2 68 1 1 0 0 0
7 71 1 6 0 0 0
55135 1 1 0 0 0
56136 1 0 0 0 0
57137 1 6 0 0 0
58138 1 0 0 0 0
6 70 1 1 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
16 82 1 0 0 0 0
28101 1 6 0 0 0
27 99 1 0 0 0 0
27100 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
10 73 1 0 0 0 0
10 74 1 0 0 0 0
9 72 1 6 0 0 0
11 75 1 0 0 0 0
11 76 1 0 0 0 0
14 80 1 6 0 0 0
15 81 1 1 0 0 0
17 83 1 0 0 0 0
17 84 1 0 0 0 0
20 88 1 6 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
21 89 1 0 0 0 0
21 90 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
45120 1 6 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
13 79 1 0 0 0 0
19 85 1 0 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
46121 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
25 94 1 0 0 0 0
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30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
33108 1 1 0 0 0
38113 1 6 0 0 0
39114 1 0 0 0 0
40115 1 1 0 0 0
41116 1 0 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
36110 1 0 0 0 0
36111 1 0 0 0 0
35109 1 1 0 0 0
37112 1 0 0 0 0
M END
3D MOL for NP0031037 (lotoideside B)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
3.1526 -3.0726 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.8537 1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7222 -4.5018 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6722 -5.3283 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0809 -5.9497 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 -6.9271 -1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9443 -6.8656 -2.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2676 -5.6172 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -5.2949 -3.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0567 -5.3816 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 -4.4092 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 -2.9842 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5399 -2.9205 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.7533 -3.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 -1.2860 -3.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4417 -1.0430 -4.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -0.2769 -3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -0.3991 -1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3300 0.1650 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -1.9099 -1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3034 -2.0685 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -1.1477 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 0.3157 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3156 1.3172 0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7464 0.9725 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 1.4416 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 2.7987 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 3.7153 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9025 5.0001 1.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3838 5.9010 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 5.8244 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 4.5193 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 5.4730 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9314 5.8578 2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 6.8047 2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9555 7.2623 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 8.3496 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 6.1765 3.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6721 7.1137 4.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 5.6897 4.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4884 5.0063 6.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 4.7659 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8217 2.7514 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7943 2.8951 -1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4970 4.2181 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.9524 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 0.4465 -1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9773 -0.1157 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -3.8717 -3.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3705 -3.9906 -5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -3.5306 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -7.9328 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -9.2122 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -9.4196 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2875 -10.6921 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -8.3249 -1.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6225 -8.4817 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -4.4682 -0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8386 -5.2647 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4857 -3.7279 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5017 -2.8306 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 -2.9320 0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0574 -2.3532 2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.7366 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -2.6007 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -2.2952 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -4.6184 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -6.1010 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -6.7063 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -6.8991 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 -6.0471 -4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0031037 (lotoideside B)
Mrv1652306202100143D
144151 0 0 0 0 999 V2000
3.1526 -3.0726 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.8537 1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
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19 86 1 0 0 0 0
19 87 1 0 0 0 0
46121 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
25 94 1 0 0 0 0
25 95 1 0 0 0 0
25 96 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
30104 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
31107 1 0 0 0 0
33108 1 1 0 0 0
38113 1 6 0 0 0
39114 1 0 0 0 0
40115 1 1 0 0 0
41116 1 0 0 0 0
42117 1 6 0 0 0
43118 1 0 0 0 0
36110 1 0 0 0 0
36111 1 0 0 0 0
35109 1 1 0 0 0
37112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031037
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-20-30(52)33(55)35(57)39(60-20)63-37-31(53)24(51)19-59-41(37)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)34(56)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1
> <INCHI_KEY>
PDYIYMDSEUXDKP-FIEXIGGZSA-N
> <FORMULA>
C47H80O17
> <MOLECULAR_WEIGHT>
917.14
> <EXACT_MASS>
916.539551116
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
99.1131248481802
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4,20-dihydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
0.1497397146666646
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.343162041443811
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866403475425221
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458795002
> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997
> <JCHEM_REFRACTIVITY>
225.80860000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4,20-dihydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031037 (lotoideside B)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
3.1526 -3.0726 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.8537 1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7222 -4.5018 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6722 -5.3283 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0809 -5.9497 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 -6.9271 -1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9443 -6.8656 -2.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2676 -5.6172 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -5.2949 -3.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0567 -5.3816 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 -4.4092 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 -2.9842 -1.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5399 -2.9205 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -2.7533 -3.1869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1543 -1.2860 -3.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4417 -1.0430 -4.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -0.2769 -3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -0.3991 -1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3300 0.1650 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -1.9099 -1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3034 -2.0685 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -1.1477 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 0.3157 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3156 1.3172 0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7464 0.9725 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 1.4416 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 2.7987 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 3.7153 1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9025 5.0001 1.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3838 5.9010 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 5.8244 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8305 4.5193 2.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 5.4730 3.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9314 5.8578 2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 6.8047 2.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9555 7.2623 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 8.3496 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 6.1765 3.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6721 7.1137 4.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 5.6897 4.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4884 5.0063 6.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 4.7659 4.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2339 4.3998 5.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 2.7514 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7943 2.8951 -1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4970 4.2181 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.9524 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 0.4465 -1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9773 -0.1157 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -3.8717 -3.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3705 -3.9906 -5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -3.5306 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -7.9328 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -9.2122 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -9.4196 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2875 -10.6921 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 -8.3249 -1.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6225 -8.4817 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -4.4682 -0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8386 -5.2647 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4857 -3.7279 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5017 -2.8306 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 -2.9320 0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0574 -2.3532 2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -3.7366 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 -2.6007 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -2.2952 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -4.6184 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -6.1010 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -6.7063 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -6.8991 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 -6.0471 -4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -6.3968 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -5.1948 -3.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 -4.3407 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9960 -4.8703 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -2.8771 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 -2.0732 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 -3.8026 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -2.8533 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -1.0717 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -1.1753 -5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -0.3836 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 0.7372 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.1115 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 -0.1678 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 1.2562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -2.1773 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 -3.0990 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 -1.8818 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -1.2109 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -1.5403 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 0.6140 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 0.9016 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 0.0155 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 1.7204 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 0.6323 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 1.4542 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 2.6932 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 3.1821 3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 4.0264 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 6.8696 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 5.4616 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 6.1133 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 6.0016 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 6.8063 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 5.3340 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 6.3501 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 7.6914 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 6.4392 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 7.5849 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 8.1368 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 5.3266 3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 6.6924 5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 6.5419 5.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 4.5565 6.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 3.8329 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 3.8985 4.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 2.8602 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 2.6649 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 4.2192 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 2.0438 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 2.3610 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 0.6320 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 -0.4190 -3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 -0.9838 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -3.0992 -5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -4.1822 -5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -4.8175 -5.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -2.6345 -4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -3.3602 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -4.3454 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -9.3308 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 -9.9716 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -9.3803 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -11.3748 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -8.4561 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -9.4268 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -3.7489 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 -5.8479 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 -4.4314 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0200 -3.3580 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -2.1054 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8682 -1.9222 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
55 54 1 0
12 20 1 0
14 15 1 0
15 17 1 0
17 18 1 0
20 18 1 0
54 53 1 0
53 7 1 0
55 56 1 0
57 58 1 0
20 21 1 0
18 48 1 0
23 22 1 0
22 21 1 0
23 48 1 0
6 5 1 0
4 5 1 0
59 60 1 0
7 8 1 0
23 24 1 0
48 47 1 0
47 45 1 0
45 44 1 0
12 13 1 1
28 27 1 0
18 19 1 1
23 93 1 1
4 59 1 0
44119 1 1
59 61 1 0
28 29 1 0
61 63 1 0
45 46 1 0
9 8 1 0
63 2 1 0
50 51 1 6
26 24 1 0
50 52 1 0
15 16 1 0
24 44 1 0
48 49 1 6
44 28 1 0
24 25 1 6
27 26 1 0
29 30 1 0
10 9 1 0
29 31 1 0
2 3 1 0
29 32 1 1
3 4 1 0
63 64 1 0
61 62 1 0
10 11 1 0
9 50 1 0
50 14 1 0
12 11 1 0
12 14 1 0
7 6 1 0
6 57 1 0
33 42 1 0
42 40 1 0
40 38 1 0
38 35 1 0
35 34 1 0
34 33 1 0
38 39 1 0
40 41 1 0
42 43 1 0
57 55 1 0
36 37 1 0
2 1 1 0
35 36 1 0
33 32 1 0
4 69 1 1
63143 1 6
64144 1 0
61141 1 1
62142 1 0
59139 1 6
60140 1 0
1 65 1 0
1 66 1 0
1 67 1 0
2 68 1 1
7 71 1 6
55135 1 1
56136 1 0
57137 1 6
58138 1 0
6 70 1 1
54133 1 0
54134 1 0
16 82 1 0
28101 1 6
27 99 1 0
27100 1 0
26 97 1 0
26 98 1 0
10 73 1 0
10 74 1 0
9 72 1 6
11 75 1 0
11 76 1 0
14 80 1 6
15 81 1 1
17 83 1 0
17 84 1 0
20 88 1 6
22 91 1 0
22 92 1 0
21 89 1 0
21 90 1 0
47122 1 0
47123 1 0
45120 1 6
13 77 1 0
13 78 1 0
13 79 1 0
19 85 1 0
19 86 1 0
19 87 1 0
46121 1 0
51127 1 0
51128 1 0
51129 1 0
52130 1 0
52131 1 0
52132 1 0
49124 1 0
49125 1 0
49126 1 0
25 94 1 0
25 95 1 0
25 96 1 0
30102 1 0
30103 1 0
30104 1 0
31105 1 0
31106 1 0
31107 1 0
33108 1 1
38113 1 6
39114 1 0
40115 1 1
41116 1 0
42117 1 6
43118 1 0
36110 1 0
36111 1 0
35109 1 1
37112 1 0
M END
PDB for NP0031037 (lotoideside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.153 -3.073 2.026 0.00 0.00 C+0 HETATM 2 C UNK 0 4.275 -3.854 1.353 0.00 0.00 C+0 HETATM 3 O UNK 0 3.722 -4.502 0.200 0.00 0.00 O+0 HETATM 4 C UNK 0 4.672 -5.328 -0.470 0.00 0.00 C+0 HETATM 5 O UNK 0 4.081 -5.950 -1.619 0.00 0.00 O+0 HETATM 6 C UNK 0 3.076 -6.927 -1.270 0.00 0.00 C+0 HETATM 7 C UNK 0 1.944 -6.866 -2.325 0.00 0.00 C+0 HETATM 8 O UNK 0 1.268 -5.617 -2.164 0.00 0.00 O+0 HETATM 9 C UNK 0 0.365 -5.295 -3.220 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.057 -5.382 -2.678 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.324 -4.409 -1.528 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.683 -2.984 -1.676 0.00 0.00 C+0 HETATM 13 C UNK 0 0.540 -2.921 -0.731 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.290 -2.753 -3.187 0.00 0.00 C+0 HETATM 15 C UNK 0 0.154 -1.286 -3.431 0.00 0.00 C+0 HETATM 16 O UNK 0 0.442 -1.043 -4.809 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.936 -0.277 -3.039 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.464 -0.399 -1.587 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.330 0.165 -0.670 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.782 -1.910 -1.255 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.303 -2.068 0.202 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.478 -1.148 0.561 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.232 0.316 0.157 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.316 1.317 0.658 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.746 0.973 0.175 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.384 1.442 2.187 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.056 2.799 2.412 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.643 3.715 1.211 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.902 5.000 1.752 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.384 5.901 0.628 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.906 5.824 2.594 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.830 4.519 2.588 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.930 5.473 3.156 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.931 5.858 2.214 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.004 6.805 2.758 0.00 0.00 C+0 HETATM 36 C UNK 0 0.956 7.262 1.651 0.00 0.00 C+0 HETATM 37 O UNK 0 1.774 8.350 2.072 0.00 0.00 O+0 HETATM 38 C UNK 0 0.764 6.176 3.933 0.00 0.00 C+0 HETATM 39 O UNK 0 1.672 7.114 4.524 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.230 5.690 4.988 0.00 0.00 C+0 HETATM 41 O UNK 0 0.488 5.006 6.027 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.267 4.766 4.355 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.234 4.400 5.353 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.822 2.751 0.305 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.794 2.895 -1.223 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.497 4.218 -1.633 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.700 1.952 -1.785 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.847 0.447 -1.376 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.977 -0.116 -2.306 0.00 0.00 C+0 HETATM 50 C UNK 0 0.663 -3.872 -3.814 0.00 0.00 C+0 HETATM 51 C UNK 0 0.371 -3.991 -5.341 0.00 0.00 C+0 HETATM 52 C UNK 0 2.163 -3.531 -3.680 0.00 0.00 C+0 HETATM 53 O UNK 0 1.006 -7.933 -2.167 0.00 0.00 O+0 HETATM 54 C UNK 0 1.613 -9.212 -2.285 0.00 0.00 C+0 HETATM 55 C UNK 0 2.645 -9.420 -1.184 0.00 0.00 C+0 HETATM 56 O UNK 0 3.288 -10.692 -1.305 0.00 0.00 O+0 HETATM 57 C UNK 0 3.711 -8.325 -1.274 0.00 0.00 C+0 HETATM 58 O UNK 0 4.622 -8.482 -0.173 0.00 0.00 O+0 HETATM 59 C UNK 0 5.838 -4.468 -0.993 0.00 0.00 C+0 HETATM 60 O UNK 0 6.839 -5.265 -1.649 0.00 0.00 O+0 HETATM 61 C UNK 0 6.486 -3.728 0.173 0.00 0.00 C+0 HETATM 62 O UNK 0 7.502 -2.831 -0.306 0.00 0.00 O+0 HETATM 63 C UNK 0 5.439 -2.932 0.955 0.00 0.00 C+0 HETATM 64 O UNK 0 6.057 -2.353 2.106 0.00 0.00 O+0 HETATM 65 H UNK 0 2.313 -3.737 2.260 0.00 0.00 H+0 HETATM 66 H UNK 0 3.490 -2.601 2.954 0.00 0.00 H+0 HETATM 67 H UNK 0 2.763 -2.295 1.361 0.00 0.00 H+0 HETATM 68 H UNK 0 4.620 -4.618 2.061 0.00 0.00 H+0 HETATM 69 H UNK 0 5.051 -6.101 0.208 0.00 0.00 H+0 HETATM 70 H UNK 0 2.658 -6.706 -0.278 0.00 0.00 H+0 HETATM 71 H UNK 0 2.383 -6.899 -3.332 0.00 0.00 H+0 HETATM 72 H UNK 0 0.461 -6.047 -4.014 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.260 -6.397 -2.317 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.772 -5.195 -3.488 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.416 -4.341 -1.446 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.996 -4.870 -0.587 0.00 0.00 H+0 HETATM 77 H UNK 0 0.247 -2.877 0.321 0.00 0.00 H+0 HETATM 78 H UNK 0 1.194 -2.073 -0.929 0.00 0.00 H+0 HETATM 79 H UNK 0 1.173 -3.803 -0.806 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.235 -2.853 -3.746 0.00 0.00 H+0 HETATM 81 H UNK 0 1.080 -1.072 -2.893 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.378 -1.175 -5.315 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.741 -0.384 -3.769 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.551 0.737 -3.215 0.00 0.00 H+0 HETATM 85 H UNK 0 0.667 -0.112 -1.014 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.401 -0.168 0.367 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.314 1.256 -0.648 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.636 -2.177 -1.892 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.626 -3.099 0.386 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.503 -1.882 0.924 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.637 -1.211 1.645 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.392 -1.540 0.107 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.341 0.614 0.722 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.847 0.902 -0.903 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.078 0.016 0.593 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.485 1.720 0.480 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.944 0.632 2.667 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.380 1.454 2.629 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.147 2.693 2.430 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.774 3.182 3.397 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.547 4.026 0.671 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.046 6.870 1.016 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.512 5.462 0.136 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.167 6.113 -0.107 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.835 6.002 2.041 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.499 6.806 2.860 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.148 5.334 3.541 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.484 6.350 3.507 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.550 7.691 3.109 0.00 0.00 H+0 HETATM 110 H UNK 0 1.602 6.439 1.327 0.00 0.00 H+0 HETATM 111 H UNK 0 0.390 7.585 0.771 0.00 0.00 H+0 HETATM 112 H UNK 0 2.086 8.137 2.978 0.00 0.00 H+0 HETATM 113 H UNK 0 1.364 5.327 3.583 0.00 0.00 H+0 HETATM 114 H UNK 0 1.955 6.692 5.363 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.717 6.542 5.478 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.200 4.556 6.559 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.787 3.833 4.034 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.918 3.898 4.865 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.779 2.860 0.644 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.771 2.665 -1.654 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.405 4.219 -2.601 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.682 2.044 -2.879 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.736 2.361 -1.469 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.740 0.632 -2.533 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.613 -0.419 -3.288 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.493 -0.984 -1.892 0.00 0.00 H+0 HETATM 127 H UNK 0 0.659 -3.099 -5.901 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.691 -4.182 -5.532 0.00 0.00 H+0 HETATM 129 H UNK 0 0.938 -4.817 -5.785 0.00 0.00 H+0 HETATM 130 H UNK 0 2.432 -2.635 -4.249 0.00 0.00 H+0 HETATM 131 H UNK 0 2.462 -3.360 -2.644 0.00 0.00 H+0 HETATM 132 H UNK 0 2.784 -4.345 -4.072 0.00 0.00 H+0 HETATM 133 H UNK 0 2.055 -9.331 -3.282 0.00 0.00 H+0 HETATM 134 H UNK 0 0.828 -9.972 -2.206 0.00 0.00 H+0 HETATM 135 H UNK 0 2.171 -9.380 -0.196 0.00 0.00 H+0 HETATM 136 H UNK 0 2.613 -11.375 -1.135 0.00 0.00 H+0 HETATM 137 H UNK 0 4.319 -8.456 -2.178 0.00 0.00 H+0 HETATM 138 H UNK 0 4.875 -9.427 -0.184 0.00 0.00 H+0 HETATM 139 H UNK 0 5.479 -3.749 -1.740 0.00 0.00 H+0 HETATM 140 H UNK 0 6.339 -5.848 -2.254 0.00 0.00 H+0 HETATM 141 H UNK 0 7.004 -4.431 0.836 0.00 0.00 H+0 HETATM 142 H UNK 0 8.020 -3.358 -0.947 0.00 0.00 H+0 HETATM 143 H UNK 0 5.074 -2.105 0.332 0.00 0.00 H+0 HETATM 144 H UNK 0 6.868 -1.922 1.768 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 63 3 1 68 CONECT 3 2 4 CONECT 4 5 59 3 69 CONECT 5 6 4 CONECT 6 5 7 57 70 CONECT 7 53 8 6 71 CONECT 8 7 9 CONECT 9 8 10 50 72 CONECT 10 9 11 73 74 CONECT 11 10 12 75 76 CONECT 12 20 13 11 14 CONECT 13 12 77 78 79 CONECT 14 15 50 12 80 CONECT 15 14 17 16 81 CONECT 16 15 82 CONECT 17 15 18 83 84 CONECT 18 17 20 48 19 CONECT 19 18 85 86 87 CONECT 20 12 18 21 88 CONECT 21 20 22 89 90 CONECT 22 23 21 91 92 CONECT 23 22 48 24 93 CONECT 24 23 26 44 25 CONECT 25 24 94 95 96 CONECT 26 24 27 97 98 CONECT 27 28 26 99 100 CONECT 28 27 29 44 101 CONECT 29 28 30 31 32 CONECT 30 29 102 103 104 CONECT 31 29 105 106 107 CONECT 32 29 33 CONECT 33 42 34 32 108 CONECT 34 35 33 CONECT 35 38 34 36 109 CONECT 36 37 35 110 111 CONECT 37 36 112 CONECT 38 40 35 39 113 CONECT 39 38 114 CONECT 40 42 38 41 115 CONECT 41 40 116 CONECT 42 33 40 43 117 CONECT 43 42 118 CONECT 44 45 119 24 28 CONECT 45 47 44 46 120 CONECT 46 45 121 CONECT 47 48 45 122 123 CONECT 48 18 23 47 49 CONECT 49 48 124 125 126 CONECT 50 51 52 9 14 CONECT 51 50 127 128 129 CONECT 52 50 130 131 132 CONECT 53 54 7 CONECT 54 55 53 133 134 CONECT 55 54 56 57 135 CONECT 56 55 136 CONECT 57 58 6 55 137 CONECT 58 57 138 CONECT 59 60 4 61 139 CONECT 60 59 140 CONECT 61 59 63 62 141 CONECT 62 61 142 CONECT 63 61 2 64 143 CONECT 64 63 144 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 4 CONECT 70 6 CONECT 71 7 CONECT 72 9 CONECT 73 10 CONECT 74 10 CONECT 75 11 CONECT 76 11 CONECT 77 13 CONECT 78 13 CONECT 79 13 CONECT 80 14 CONECT 81 15 CONECT 82 16 CONECT 83 17 CONECT 84 17 CONECT 85 19 CONECT 86 19 CONECT 87 19 CONECT 88 20 CONECT 89 21 CONECT 90 21 CONECT 91 22 CONECT 92 22 CONECT 93 23 CONECT 94 25 CONECT 95 25 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 27 CONECT 100 27 CONECT 101 28 CONECT 102 30 CONECT 103 30 CONECT 104 30 CONECT 105 31 CONECT 106 31 CONECT 107 31 CONECT 108 33 CONECT 109 35 CONECT 110 36 CONECT 111 36 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 49 CONECT 125 49 CONECT 126 49 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 52 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END SMILES for NP0031037 (lotoideside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031037 (lotoideside B)InChI=1S/C47H80O17/c1-20-30(52)33(55)35(57)39(60-20)63-37-31(53)24(51)19-59-41(37)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)34(56)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1 3D Structure for NP0031037 (lotoideside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H80O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 917.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 916.53955 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4,20-dihydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4,20-dihydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H80O17/c1-20-30(52)33(55)35(57)39(60-20)63-37-31(53)24(51)19-59-41(37)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)34(56)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44-,45-,46-,47-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PDYIYMDSEUXDKP-FIEXIGGZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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