Showing NP-Card for marsdenoside H (NP0031205)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:21:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031205 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | marsdenoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | marsdenoside H is found in Marsdenia tenacissima. marsdenoside H was first documented in 2005 (Deng, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031205 (marsdenoside H)
Mrv1652306202100213D
143150 0 0 0 0 999 V2000
-7.8178 2.9925 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7284 3.0299 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4711 1.6573 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 1.8356 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 0.6936 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 0.9843 -1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 -0.5553 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -1.6267 -0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3908 -2.5980 -0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9820 -2.0806 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0074 -1.8464 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.7470 1.2419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8427 -0.3098 1.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2739 -1.3952 2.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0294 -1.0405 3.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.2695 4.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4549 -0.2864 5.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4684 0.3987 4.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1977 -0.5801 3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -1.1671 4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 1.3789 3.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6689 2.4426 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.0376 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9266 1.9435 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 1.5902 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2457 1.4177 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 2.6907 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4752 2.3503 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 3.4856 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5426 4.3600 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 5.5099 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4323 6.4216 -2.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2829 6.8066 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5759 5.0788 -2.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3958 6.2018 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 4.0897 -1.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4827 3.5976 -2.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 2.9335 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2867 2.0840 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 2.8500 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7645 1.6435 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 1.6364 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 3.1236 0.8630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6654 3.1747 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 2.0053 3.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1521 3.0187 3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 1.0554 4.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -2.7204 2.1374 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4367 -3.1469 1.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3140 -4.5480 0.8616 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6583 -5.0260 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2484 -4.0119 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7085 -4.1080 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 -4.4502 -1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4219 -5.8828 -2.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5384 -5.8175 -3.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2013 -4.4454 -2.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4223 -4.4924 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3650 -5.2694 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4475 -3.8808 -2.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 -3.5053 -2.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3794 -2.9530 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -2.3545 -1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2868 -1.4614 -2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3932 -0.9692 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2587 -0.2502 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6610 -1.1051 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7546 2.6036 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 4.0026 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 2.3709 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 3.4253 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 3.7444 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4370 1.2172 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 0.8907 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.1908 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 2.5553 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -1.2150 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -2.7171 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 -2.7517 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -1.0903 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -1.4882 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -0.8390 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 0.0638 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.5821 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 0.0168 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -1.5592 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -0.7409 5.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -1.3199 5.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.2623 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.9581 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.4014 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -1.7341 5.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -1.8548 3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 0.8531 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.0712 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 0.6217 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.3527 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 1.0969 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.6712 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 3.6369 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5647 4.0078 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 6.0588 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0744 5.9035 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9573 7.3319 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 5.9770 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2898 4.6020 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2349 5.8235 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 4.5997 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8670 2.8638 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2169 2.3178 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 1.4158 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 3.6771 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 1.6635 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 0.7093 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 2.4784 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 4.1077 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 2.3527 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 2.5477 4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 2.5462 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 3.8584 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 3.4148 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -2.6516 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 -3.4889 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -3.2314 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -5.2607 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -4.5519 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -5.1907 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -5.9963 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -6.4446 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -6.3862 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2310 -6.6598 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -5.8717 -4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.1249 -3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3295 -6.3407 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5014 -4.9670 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2658 -5.0618 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 -2.3240 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 -2.3541 -4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -3.7641 -4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0158 -2.7609 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9853 0.3662 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7882 -0.9764 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6499 0.4094 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
27 25 1 0 0 0 0
25 24 1 0 0 0 0
24 23 1 0 0 0 0
27 28 1 0 0 0 0
43 44 1 0 0 0 0
13 14 1 0 0 0 0
5 3 1 0 0 0 0
29 38 1 0 0 0 0
38 36 1 0 0 0 0
13 12 1 0 0 0 0
14 48 1 0 0 0 0
48 49 1 0 0 0 0
10 12 1 0 0 0 0
10 49 1 0 0 0 0
36 34 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
10 9 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
9 52 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
21 45 1 0 0 0 0
9 8 1 0 0 0 0
52 54 1 0 0 0 0
61 63 1 0 0 0 0
63 8 1 0 0 0 0
61 54 1 0 0 0 0
45 47 1 0 0 0 0
47 16 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 61 1 0 0 0 0
14 15 1 0 0 0 0
10 11 1 6 0 0 0
54 53 1 6 0 0 0
52 53 1 6 0 0 0
19 20 1 0 0 0 0
63 64 1 0 0 0 0
34 35 1 0 0 0 0
61 62 1 6 0 0 0
36 37 1 0 0 0 0
49124 1 1 0 0 0
38 39 1 0 0 0 0
57 58 1 0 0 0 0
58 60 2 0 0 0 0
7 5 1 0 0 0 0
58 59 1 0 0 0 0
32 33 1 0 0 0 0
8 7 1 0 0 0 0
3 2 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
2 1 1 0 0 0 0
65 67 2 0 0 0 0
23 43 1 0 0 0 0
41 42 1 0 0 0 0
43 40 1 0 0 0 0
5 6 2 0 0 0 0
40 27 1 0 0 0 0
3 4 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
16 15 1 0 0 0 0
45 46 1 0 0 0 0
23 22 1 0 0 0 0
40 41 1 0 0 0 0
25 26 1 0 0 0 0
3 73 1 1 0 0 0
2 71 1 0 0 0 0
2 72 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
29101 1 1 0 0 0
34106 1 6 0 0 0
35107 1 0 0 0 0
36108 1 1 0 0 0
37109 1 0 0 0 0
38110 1 6 0 0 0
39111 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
31102 1 1 0 0 0
33105 1 0 0 0 0
16 87 1 1 0 0 0
21 94 1 6 0 0 0
18 90 1 1 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
46121 1 0 0 0 0
45118 1 1 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
23 95 1 6 0 0 0
27100 1 1 0 0 0
40112 1 6 0 0 0
43116 1 1 0 0 0
44117 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
25 96 1 6 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 1 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
9 78 1 1 0 0 0
63140 1 1 0 0 0
8 77 1 6 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 6 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
66141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
42115 1 0 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
M END
3D MOL for NP0031205 (marsdenoside H)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
-7.8178 2.9925 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7284 3.0299 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4711 1.6573 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 1.8356 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 0.6936 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 0.9843 -1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 -0.5553 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -1.6267 -0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3908 -2.5980 -0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9820 -2.0806 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0074 -1.8464 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.7470 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -0.3098 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -1.3952 2.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0294 -1.0405 3.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.2695 4.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4549 -0.2864 5.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 0.3987 4.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1977 -0.5801 3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -1.1671 4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 1.3789 3.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6689 2.4426 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.0376 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9266 1.9435 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 1.5902 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2457 1.4177 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 2.6907 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4752 2.3503 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 3.4856 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5426 4.3600 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 5.5099 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4323 6.4216 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 6.8066 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5759 5.0788 -2.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3958 6.2018 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 4.0897 -1.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4827 3.5976 -2.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 2.9335 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2867 2.0840 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 2.8500 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7645 1.6435 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 1.6364 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 3.1236 0.8630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6654 3.1747 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 2.0053 3.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1521 3.0187 3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 1.0554 4.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -2.7204 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -3.1469 1.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3140 -4.5480 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -5.0260 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -4.0119 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7085 -4.1080 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 -4.4502 -1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4219 -5.8828 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 -5.8175 -3.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 -4.4454 -2.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4223 -4.4924 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3650 -5.2694 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4475 -3.8808 -2.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 -3.5053 -2.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3794 -2.9530 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -2.3545 -1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2868 -1.4614 -2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3932 -0.9692 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2587 -0.2502 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6610 -1.1051 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7546 2.6036 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 4.0026 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 2.3709 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 3.4253 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 3.7444 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4370 1.2172 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 0.8907 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.1908 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4379 0.2623 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.9581 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8644 0.6217 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.3527 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 1.0969 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.6712 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 3.6369 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5647 4.0078 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 6.0588 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0744 5.9035 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9573 7.3319 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 5.9770 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2898 4.6020 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2349 5.8235 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 4.5997 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8670 2.8638 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6579 1.4158 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0031205 (marsdenoside H)
Mrv1652306202100213D
143150 0 0 0 0 999 V2000
-7.8178 2.9925 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7284 3.0299 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4711 1.6573 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.7796 0.6936 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3908 -2.5980 -0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9820 -2.0806 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0074 -1.8464 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.7470 1.2419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8427 -0.3098 1.9777 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2739 -1.3952 2.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0294 -1.0405 3.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.2695 4.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4549 -0.2864 5.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4684 0.3987 4.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1977 -0.5801 3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -1.1671 4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 1.3789 3.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6689 2.4426 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.0376 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9266 1.9435 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 1.5902 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2457 1.4177 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 2.6907 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4752 2.3503 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 3.4856 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5426 4.3600 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 5.5099 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4323 6.4216 -2.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2829 6.8066 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5759 5.0788 -2.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3958 6.2018 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 4.0897 -1.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7645 1.6435 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 1.6364 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 3.1236 0.8630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6654 3.1747 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 2.0053 3.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1521 3.0187 3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4379 0.2623 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.9581 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4549 0.8531 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.0712 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 0.6217 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.3527 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 1.0969 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.6712 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 3.6369 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5647 4.0078 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0744 5.9035 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9573 7.3319 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
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56132 1 0 0 0 0
57133 1 6 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
11 81 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
12 82 1 0 0 0 0
12 83 1 0 0 0 0
66141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
42115 1 0 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031205
> <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])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]67O[C@@]66C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]6(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]57[H])C4([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h21,23-24,26-41,43-44,49,52-55H,11-20H2,1-10H3/t21-,23+,24+,26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,43-,44-,45-,46-,47-,48+/m0/s1
> <INCHI_KEY>
MLBXHLPLQLRNTN-PUNLETONSA-N
> <FORMULA>
C48H76O19
> <MOLECULAR_WEIGHT>
957.117
> <EXACT_MASS>
956.498080227
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
101.33768652750362
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2S)-2-methylbutanoate
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
2.338290897000001
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.53585623506816
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97940442714859
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565261346
> <JCHEM_POLAR_SURFACE_AREA>
257.19
> <JCHEM_REFRACTIVITY>
229.24960000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2S)-2-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031205 (marsdenoside H)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
-7.8178 2.9925 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7284 3.0299 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4711 1.6573 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6267 1.8356 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 0.6936 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 0.9843 -1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 -0.5553 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -1.6267 -0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3908 -2.5980 -0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9820 -2.0806 0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0074 -1.8464 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -0.7470 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -0.3098 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -1.3952 2.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0294 -1.0405 3.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.2695 4.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4549 -0.2864 5.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 0.3987 4.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1977 -0.5801 3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -1.1671 4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 1.3789 3.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6689 2.4426 2.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.0376 1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9266 1.9435 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0501 1.5902 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2457 1.4177 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 2.6907 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4752 2.3503 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 3.4856 -0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5426 4.3600 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 5.5099 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4323 6.4216 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 6.8066 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5759 5.0788 -2.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3958 6.2018 -2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 4.0897 -1.4681 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4827 3.5976 -2.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 2.9335 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2867 2.0840 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 2.8500 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7645 1.6435 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 1.6364 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 3.1236 0.8630 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6654 3.1747 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 2.0053 3.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1521 3.0187 3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 1.0554 4.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -2.7204 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 -3.1469 1.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3140 -4.5480 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -5.0260 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -4.0119 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7085 -4.1080 -1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 -4.4502 -1.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4219 -5.8828 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 -5.8175 -3.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 -4.4454 -2.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4223 -4.4924 -2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3650 -5.2694 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4475 -3.8808 -2.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 -3.5053 -2.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3794 -2.9530 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -2.3545 -1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2868 -1.4614 -2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3932 -0.9692 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2587 -0.2502 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6610 -1.1051 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7546 2.6036 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 4.0026 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 2.3709 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 3.4253 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 3.7444 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4370 1.2172 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 0.8907 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 2.1908 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 2.5553 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 -1.2150 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -2.7171 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 -2.7517 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -1.0903 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -1.4882 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -0.8390 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 0.0638 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 0.5821 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 0.0168 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -1.5592 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -0.7409 5.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -1.3199 5.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.2623 6.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.9581 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -0.4014 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -1.7341 5.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -1.8548 3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 0.8531 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.0712 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 0.6217 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.3527 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 1.0969 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 0.6712 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4772 3.6369 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5647 4.0078 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6000 6.0588 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0744 5.9035 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9573 7.3319 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 5.9770 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2898 4.6020 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2349 5.8235 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 4.5997 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8670 2.8638 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2169 2.3178 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 1.4158 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 3.6771 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4232 1.6635 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0314 0.7093 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 2.4784 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 4.1077 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 2.3527 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 2.5477 4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 2.5462 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 3.8584 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 3.4148 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 -2.6516 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 -3.4889 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -3.2314 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -5.2607 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -4.5519 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -5.1907 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -5.9963 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -6.4446 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -6.3862 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2310 -6.6598 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -5.8717 -4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 -4.1249 -3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3295 -6.3407 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5014 -4.9670 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2658 -5.0618 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 -2.3240 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 -2.3541 -4.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -3.7641 -4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0158 -2.7609 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9853 0.3662 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7882 -0.9764 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6499 0.4094 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
27 25 1 0
25 24 1 0
24 23 1 0
27 28 1 0
43 44 1 0
13 14 1 0
5 3 1 0
29 38 1 0
38 36 1 0
13 12 1 0
14 48 1 0
48 49 1 0
10 12 1 0
10 49 1 0
36 34 1 0
34 31 1 0
31 30 1 0
30 29 1 0
10 9 1 0
49 50 1 0
50 51 1 0
51 52 1 0
9 52 1 0
16 17 1 0
17 18 1 0
18 21 1 0
21 45 1 0
9 8 1 0
52 54 1 0
61 63 1 0
63 8 1 0
61 54 1 0
45 47 1 0
47 16 1 0
21 22 1 0
18 19 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 61 1 0
14 15 1 0
10 11 1 6
54 53 1 6
52 53 1 6
19 20 1 0
63 64 1 0
34 35 1 0
61 62 1 6
36 37 1 0
49124 1 1
38 39 1 0
57 58 1 0
58 60 2 0
7 5 1 0
58 59 1 0
32 33 1 0
8 7 1 0
3 2 1 0
64 65 1 0
65 66 1 0
2 1 1 0
65 67 2 0
23 43 1 0
41 42 1 0
43 40 1 0
5 6 2 0
40 27 1 0
3 4 1 0
31 32 1 0
29 28 1 0
16 15 1 0
45 46 1 0
23 22 1 0
40 41 1 0
25 26 1 0
3 73 1 1
2 71 1 0
2 72 1 0
1 68 1 0
1 69 1 0
1 70 1 0
29101 1 1
34106 1 6
35107 1 0
36108 1 1
37109 1 0
38110 1 6
39111 1 0
32103 1 0
32104 1 0
31102 1 1
33105 1 0
16 87 1 1
21 94 1 6
18 90 1 1
17 88 1 0
17 89 1 0
46119 1 0
46120 1 0
46121 1 0
45118 1 1
20 91 1 0
20 92 1 0
20 93 1 0
23 95 1 6
27100 1 1
40112 1 6
43116 1 1
44117 1 0
26 97 1 0
26 98 1 0
26 99 1 0
25 96 1 6
13 84 1 0
13 85 1 0
14 86 1 1
48122 1 0
48123 1 0
50125 1 0
50126 1 0
51127 1 0
51128 1 0
9 78 1 1
63140 1 1
8 77 1 6
55129 1 0
55130 1 0
56131 1 0
56132 1 0
57133 1 6
11 79 1 0
11 80 1 0
11 81 1 0
62137 1 0
62138 1 0
62139 1 0
59134 1 0
59135 1 0
59136 1 0
12 82 1 0
12 83 1 0
66141 1 0
66142 1 0
66143 1 0
42113 1 0
42114 1 0
42115 1 0
4 74 1 0
4 75 1 0
4 76 1 0
M END
PDB for NP0031205 (marsdenoside H)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 -7.818 2.993 -1.423 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.728 3.030 -0.359 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.471 1.657 0.288 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.627 1.836 1.549 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.780 0.694 -0.671 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.368 0.984 -1.785 0.00 0.00 O+0 HETATM 7 O UNK 0 -5.713 -0.555 -0.124 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.210 -1.627 -0.970 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.391 -2.598 -0.059 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.982 -2.081 0.463 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.007 -1.846 -0.719 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.113 -0.747 1.242 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.843 -0.310 1.978 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.274 -1.395 2.891 0.00 0.00 C+0 HETATM 15 O UNK 0 0.029 -1.040 3.358 0.00 0.00 O+0 HETATM 16 C UNK 0 0.043 -0.270 4.556 0.00 0.00 C+0 HETATM 17 C UNK 0 1.455 -0.286 5.137 0.00 0.00 C+0 HETATM 18 C UNK 0 2.468 0.399 4.209 0.00 0.00 C+0 HETATM 19 O UNK 0 3.198 -0.580 3.443 0.00 0.00 O+0 HETATM 20 C UNK 0 4.274 -1.167 4.162 0.00 0.00 C+0 HETATM 21 C UNK 0 1.783 1.379 3.229 0.00 0.00 C+0 HETATM 22 O UNK 0 2.669 2.443 2.846 0.00 0.00 O+0 HETATM 23 C UNK 0 3.716 2.038 1.959 0.00 0.00 C+0 HETATM 24 O UNK 0 4.927 1.944 2.715 0.00 0.00 O+0 HETATM 25 C UNK 0 6.050 1.590 1.903 0.00 0.00 C+0 HETATM 26 C UNK 0 7.246 1.418 2.837 0.00 0.00 C+0 HETATM 27 C UNK 0 6.313 2.691 0.855 0.00 0.00 C+0 HETATM 28 O UNK 0 7.475 2.350 0.088 0.00 0.00 O+0 HETATM 29 C UNK 0 8.268 3.486 -0.279 0.00 0.00 C+0 HETATM 30 O UNK 0 7.543 4.360 -1.139 0.00 0.00 O+0 HETATM 31 C UNK 0 8.326 5.510 -1.526 0.00 0.00 C+0 HETATM 32 C UNK 0 7.432 6.422 -2.374 0.00 0.00 C+0 HETATM 33 O UNK 0 6.283 6.807 -1.617 0.00 0.00 O+0 HETATM 34 C UNK 0 9.576 5.079 -2.305 0.00 0.00 C+0 HETATM 35 O UNK 0 10.396 6.202 -2.628 0.00 0.00 O+0 HETATM 36 C UNK 0 10.389 4.090 -1.468 0.00 0.00 C+0 HETATM 37 O UNK 0 11.483 3.598 -2.259 0.00 0.00 O+0 HETATM 38 C UNK 0 9.513 2.934 -0.999 0.00 0.00 C+0 HETATM 39 O UNK 0 10.287 2.084 -0.138 0.00 0.00 O+0 HETATM 40 C UNK 0 5.060 2.850 -0.031 0.00 0.00 C+0 HETATM 41 O UNK 0 4.765 1.644 -0.774 0.00 0.00 O+0 HETATM 42 C UNK 0 5.333 1.636 -2.078 0.00 0.00 C+0 HETATM 43 C UNK 0 3.841 3.124 0.863 0.00 0.00 C+0 HETATM 44 O UNK 0 2.665 3.175 0.034 0.00 0.00 O+0 HETATM 45 C UNK 0 0.558 2.005 3.921 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.152 3.019 3.026 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.426 1.055 4.347 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.121 -2.720 2.137 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.437 -3.147 1.477 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.314 -4.548 0.862 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.658 -5.026 0.319 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.248 -4.012 -0.624 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.708 -4.108 -1.944 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.093 -4.450 -1.819 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.422 -5.883 -2.115 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.538 -5.817 -3.160 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.201 -4.445 -2.966 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.422 -4.492 -2.048 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.365 -5.269 -0.758 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.447 -3.881 -2.361 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.032 -3.505 -2.529 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.379 -2.953 -3.828 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.446 -2.354 -1.581 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.287 -1.461 -2.343 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.393 -0.969 -1.722 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.259 -0.250 -2.710 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.661 -1.105 -0.536 0.00 0.00 O+0 HETATM 68 H UNK 0 -8.755 2.604 -1.011 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.009 4.003 -1.799 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.529 2.371 -2.274 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.806 3.425 -0.802 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.041 3.744 0.413 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.437 1.217 0.565 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.527 0.891 2.092 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.619 2.191 1.306 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.088 2.555 2.234 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.577 -1.215 -1.759 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.008 -2.717 0.846 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.815 -2.752 -1.298 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.396 -1.090 -1.409 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.029 -1.488 -0.387 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.919 -0.839 1.980 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.384 0.064 0.560 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.083 0.582 2.566 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.076 0.017 1.265 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.951 -1.559 3.739 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.625 -0.741 5.286 0.00 0.00 H+0 HETATM 88 H UNK 0 1.748 -1.320 5.348 0.00 0.00 H+0 HETATM 89 H UNK 0 1.438 0.262 6.087 0.00 0.00 H+0 HETATM 90 H UNK 0 3.191 0.958 4.818 0.00 0.00 H+0 HETATM 91 H UNK 0 4.981 -0.401 4.492 0.00 0.00 H+0 HETATM 92 H UNK 0 3.911 -1.734 5.024 0.00 0.00 H+0 HETATM 93 H UNK 0 4.797 -1.855 3.492 0.00 0.00 H+0 HETATM 94 H UNK 0 1.455 0.853 2.323 0.00 0.00 H+0 HETATM 95 H UNK 0 3.480 1.071 1.496 0.00 0.00 H+0 HETATM 96 H UNK 0 5.864 0.622 1.421 0.00 0.00 H+0 HETATM 97 H UNK 0 7.469 2.353 3.362 0.00 0.00 H+0 HETATM 98 H UNK 0 8.140 1.097 2.295 0.00 0.00 H+0 HETATM 99 H UNK 0 7.025 0.671 3.607 0.00 0.00 H+0 HETATM 100 H UNK 0 6.477 3.637 1.391 0.00 0.00 H+0 HETATM 101 H UNK 0 8.565 4.008 0.641 0.00 0.00 H+0 HETATM 102 H UNK 0 8.600 6.059 -0.615 0.00 0.00 H+0 HETATM 103 H UNK 0 7.074 5.904 -3.270 0.00 0.00 H+0 HETATM 104 H UNK 0 7.957 7.332 -2.678 0.00 0.00 H+0 HETATM 105 H UNK 0 5.860 5.977 -1.330 0.00 0.00 H+0 HETATM 106 H UNK 0 9.290 4.602 -3.251 0.00 0.00 H+0 HETATM 107 H UNK 0 11.235 5.824 -2.963 0.00 0.00 H+0 HETATM 108 H UNK 0 10.849 4.600 -0.612 0.00 0.00 H+0 HETATM 109 H UNK 0 11.867 2.864 -1.737 0.00 0.00 H+0 HETATM 110 H UNK 0 9.217 2.318 -1.858 0.00 0.00 H+0 HETATM 111 H UNK 0 9.658 1.416 0.201 0.00 0.00 H+0 HETATM 112 H UNK 0 5.167 3.677 -0.741 0.00 0.00 H+0 HETATM 113 H UNK 0 6.423 1.664 -2.040 0.00 0.00 H+0 HETATM 114 H UNK 0 5.031 0.709 -2.574 0.00 0.00 H+0 HETATM 115 H UNK 0 4.954 2.478 -2.665 0.00 0.00 H+0 HETATM 116 H UNK 0 3.944 4.108 1.336 0.00 0.00 H+0 HETATM 117 H UNK 0 2.682 2.353 -0.494 0.00 0.00 H+0 HETATM 118 H UNK 0 0.891 2.548 4.816 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.495 2.546 2.099 0.00 0.00 H+0 HETATM 120 H UNK 0 0.499 3.858 2.766 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.042 3.415 3.526 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.310 -2.652 1.402 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.793 -3.489 2.850 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.175 -3.231 2.290 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.966 -5.261 1.619 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.563 -4.552 0.063 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.358 -5.191 1.147 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.513 -5.996 -0.169 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.564 -6.445 -2.500 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.777 -6.386 -1.211 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.231 -6.660 -3.068 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.096 -5.872 -4.162 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.605 -4.125 -3.937 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.329 -6.341 -0.966 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.501 -4.967 -0.163 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.266 -5.062 -0.173 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.508 -2.324 -3.621 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.089 -2.354 -4.409 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.027 -3.764 -4.475 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.016 -2.761 -0.737 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.985 0.366 -2.173 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.788 -0.976 -3.331 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.650 0.409 -3.334 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 3 1 71 72 CONECT 3 5 2 4 73 CONECT 4 3 74 75 76 CONECT 5 3 7 6 CONECT 6 5 CONECT 7 5 8 CONECT 8 9 63 7 77 CONECT 9 10 52 8 78 CONECT 10 12 49 9 11 CONECT 11 10 79 80 81 CONECT 12 13 10 82 83 CONECT 13 14 12 84 85 CONECT 14 13 48 15 86 CONECT 15 14 16 CONECT 16 17 47 15 87 CONECT 17 16 18 88 89 CONECT 18 17 21 19 90 CONECT 19 18 20 CONECT 20 19 91 92 93 CONECT 21 18 45 22 94 CONECT 22 21 23 CONECT 23 24 43 22 95 CONECT 24 25 23 CONECT 25 27 24 26 96 CONECT 26 25 97 98 99 CONECT 27 25 28 40 100 CONECT 28 27 29 CONECT 29 38 30 28 101 CONECT 30 31 29 CONECT 31 34 30 32 102 CONECT 32 33 31 103 104 CONECT 33 32 105 CONECT 34 36 31 35 106 CONECT 35 34 107 CONECT 36 38 34 37 108 CONECT 37 36 109 CONECT 38 29 36 39 110 CONECT 39 38 111 CONECT 40 43 27 41 112 CONECT 41 42 40 CONECT 42 41 113 114 115 CONECT 43 44 23 40 116 CONECT 44 43 117 CONECT 45 21 47 46 118 CONECT 46 45 119 120 121 CONECT 47 45 16 CONECT 48 14 49 122 123 CONECT 49 48 10 50 124 CONECT 50 49 51 125 126 CONECT 51 50 52 127 128 CONECT 52 51 9 54 53 CONECT 53 54 52 CONECT 54 52 61 55 53 CONECT 55 54 56 129 130 CONECT 56 55 57 131 132 CONECT 57 56 61 58 133 CONECT 58 57 60 59 CONECT 59 58 134 135 136 CONECT 60 58 CONECT 61 63 54 57 62 CONECT 62 61 137 138 139 CONECT 63 61 8 64 140 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 141 142 143 CONECT 67 65 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 2 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 4 CONECT 77 8 CONECT 78 9 CONECT 79 11 CONECT 80 11 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 16 CONECT 88 17 CONECT 89 17 CONECT 90 18 CONECT 91 20 CONECT 92 20 CONECT 93 20 CONECT 94 21 CONECT 95 23 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 29 CONECT 102 31 CONECT 103 32 CONECT 104 32 CONECT 105 33 CONECT 106 34 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 42 CONECT 114 42 CONECT 115 42 CONECT 116 43 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 46 CONECT 122 48 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 59 CONECT 135 59 CONECT 136 59 CONECT 137 62 CONECT 138 62 CONECT 139 62 CONECT 140 63 CONECT 141 66 CONECT 142 66 CONECT 143 66 MASTER 0 0 0 0 0 0 0 0 143 0 300 0 END SMILES for NP0031205 (marsdenoside H)[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])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]67O[C@@]66C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]6(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]57[H])C4([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031205 (marsdenoside H)InChI=1S/C48H76O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h21,23-24,26-41,43-44,49,52-55H,11-20H2,1-10H3/t21-,23+,24+,26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,43-,44-,45-,46-,47-,48+/m0/s1 3D Structure for NP0031205 (marsdenoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H76O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 957.1170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 956.49808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]67O[C@@]66C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]6(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]57[H])C4([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76O19/c1-11-21(2)42(56)64-39-40-45(7)15-13-27(18-26(45)12-16-47(40)48(67-47)17-14-28(22(3)50)46(48,8)41(39)61-25(6)51)62-31-19-29(57-9)36(23(4)59-31)65-44-35(55)38(58-10)37(24(5)60-44)66-43-34(54)33(53)32(52)30(20-49)63-43/h21,23-24,26-41,43-44,49,52-55H,11-20H2,1-10H3/t21-,23+,24+,26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40+,41+,43-,44-,45-,46-,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MLBXHLPLQLRNTN-PUNLETONSA-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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