Showing NP-Card for Agavasaponin D (NP0084577)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:16:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:16:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084577 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Agavasaponin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agavasaponin D is found in Agave americana . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084577 (Agavasaponin D)
Mrv1652304292207162D
89 99 0 0 1 0 999 V2000
4.4542 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6386 -0.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2253 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.3342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0920 -1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5617 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.8587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6817 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4353 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5863 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -0.1809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9914 -0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -0.2768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9327 0.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2097 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5800 0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 1.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4866 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 2.3845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7460 3.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 3.0258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0230 3.7151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6527 4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 3.6672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2999 4.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 2.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0405 2.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 3.5713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1235 4.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5768 4.9978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2065 5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 6.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4004 4.9499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8537 5.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 4.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5943 4.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 4.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6773 5.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1307 6.2805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7604 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9543 6.2326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4076 6.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 5.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1482 5.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8712 4.8061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2415 4.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3174 3.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6877 2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5113 2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9646 3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7882 3.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1585 2.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9821 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7052 1.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0754 1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.0010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4282 1.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 2.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1338 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 1.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 2.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 2.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0988 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9084 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3137 1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
5 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 6 0 0 0
5 18 1 0 0 0 0
3 19 1 6 0 0 0
3 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
52 60 1 0 0 0 0
60 61 1 6 0 0 0
50 62 1 0 0 0 0
43 62 1 0 0 0 0
62 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 6 0 0 0
41 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
36 76 1 0 0 0 0
34 77 1 0 0 0 0
77 78 1 1 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
29 80 1 0 0 0 0
27 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
24 83 1 0 0 0 0
83 84 1 1 0 0 0
83 85 1 0 0 0 0
20 85 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
2 88 1 0 0 0 0
88 89 2 0 0 0 0
M END
3D MOL for NP0084577 (Agavasaponin D)
RDKit 3D
173183 0 0 0 0 0 0 0 0999 V2000
-12.3419 3.0572 -4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3810 2.2963 -3.8524 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1053 1.6199 -2.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4597 1.4504 -1.6807 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2947 0.7413 -1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3057 -0.5086 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1791 -0.5443 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4469 -1.6323 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8256 -1.2480 1.8354 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0244 -1.8859 2.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5647 -3.1372 3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6581 -2.9367 4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0295 -2.7204 5.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4429 -1.7110 3.6641 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7974 -1.8256 3.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2763 -1.5761 2.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1162 -0.5181 1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8915 -0.5415 -0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1064 0.5432 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7961 0.1514 -0.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3076 0.2478 1.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2905 -0.3957 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8142 -0.4651 3.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -0.4993 1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 0.3235 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9247 -0.3467 0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 0.2395 1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5011 -0.7218 2.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1728 -2.0590 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -2.6224 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 -0.9188 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 0.1946 2.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9084 0.0410 1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 0.2130 2.8684 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7053 -1.0562 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -1.2937 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 -0.1066 1.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6920 0.4826 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 0.8666 2.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1874 2.0095 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5705 1.3359 2.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6659 0.5378 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6329 -0.5966 0.9265 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7145 -1.4262 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1123 -1.7229 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4682 -2.8072 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0877 -0.6112 -0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6336 0.4620 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9777 -0.1207 0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1874 0.7040 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2403 -0.2869 0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3353 0.3520 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6499 -0.2215 -1.3415 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5094 0.7053 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8670 0.7577 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3840 -0.6239 -1.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3958 -0.8515 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4446 -1.6222 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1976 -1.4707 -1.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2622 -0.3765 -1.9484 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3255 -1.2622 -3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5127 -0.9677 -0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8285 1.3648 2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 1.4035 1.7456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2429 2.1409 2.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 0.8457 0.6514 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7398 -0.1058 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 0.6181 -0.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5981 1.6632 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 1.0559 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1400 1.0379 -2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1170 -0.1956 -2.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6416 -1.2164 -4.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7700 -3.8091 3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6206 -2.4834 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5343 0.2621 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3368 -1.4820 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6322 -0.8897 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 1.3176 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -1.4054 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 0.1936 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -1.4416 3.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 1.2539 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 1.1168 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -0.3559 3.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7762 0.4873 3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 0.3778 3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4474 1.2423 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9310 -1.2627 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.6340 1.2708 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.7450 -1.7133 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.4073 -1.6152 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.7080 -2.0589 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9297 1.9947 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 2.0604 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.9979 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 2.9532 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 1.6590 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -0.6463 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -0.2479 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 1.6083 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0383 2.0863 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 1.7506 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -2.2229 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3324 -0.4231 -4.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9983 -2.1775 -4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7175 -1.6333 -4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7176 -1.4903 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1863 -3.1294 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8654 2.7458 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1517 3.1873 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5345 3.8521 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0793 4.8888 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2952 4.1049 -3.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4113 3.2848 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
51 50 1 0
50 49 1 0
49 42 1 0
42 41 1 0
41 40 1 0
40 39 1 0
39 63 1 0
63 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 6
37 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 6
47 62 1 0
62 60 1 0
60 61 1 0
60 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
53 52 1 1
34 33 1 0
33 32 1 0
32 31 1 0
31 28 1 0
28 29 1 0
29 30 1 0
28 27 1 0
27 26 1 0
26 25 1 0
25 24 1 0
24 21 1 0
21 22 1 0
22 23 1 0
21 20 1 0
20 19 1 0
19 18 1 0
18 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
76 6 1 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 1 0
2 82 1 0
82 83 1 0
82 80 1 0
80 81 1 0
80 78 1 0
78 79 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
20 70 1 0
70 71 1 0
70 68 1 0
68 69 1 0
27 66 1 0
66 67 1 0
66 64 1 0
64 65 1 0
62 51 1 0
59 53 1 0
64 32 1 0
52 51 1 0
68 25 1 0
47 49 1 0
7 18 1 0
16 9 1 0
43 42 1 0
78 4 1 0
37 39 1 0
51136 1 1
50134 1 0
50135 1 0
49133 1 1
42126 1 6
41124 1 0
41125 1 0
40122 1 0
40123 1 0
39121 1 1
63152 1 0
63153 1 0
34113 1 1
35114 1 0
35115 1 0
36116 1 0
36117 1 0
38118 1 0
38119 1 0
38120 1 0
43127 1 1
44128 1 0
44129 1 0
48130 1 0
48131 1 0
48132 1 0
62151 1 1
60147 1 6
61148 1 0
61149 1 0
61150 1 0
54137 1 0
54138 1 0
55139 1 0
55140 1 0
56141 1 6
57142 1 0
57143 1 0
57144 1 0
58145 1 0
58146 1 0
32112 1 1
28108 1 1
29109 1 0
29110 1 0
30111 1 0
27107 1 1
25106 1 1
21102 1 1
22103 1 0
22104 1 0
23105 1 0
20101 1 6
18100 1 6
73162 1 6
74163 1 0
74164 1 0
75165 1 0
76166 1 6
77167 1 0
6 89 1 1
4 88 1 1
2 87 1 6
1 84 1 0
1 85 1 0
1 86 1 0
82172 1 6
83173 1 0
80170 1 1
81171 1 0
78168 1 1
79169 1 0
7 90 1 1
9 91 1 6
11 92 1 0
11 93 1 0
12 94 1 1
13 95 1 0
14 96 1 1
15 97 1 0
16 98 1 6
17 99 1 0
70160 1 1
71161 1 0
68158 1 6
69159 1 0
66156 1 6
67157 1 0
64154 1 6
65155 1 0
M END
3D SDF for NP0084577 (Agavasaponin D)
Mrv1652304292207162D
89 99 0 0 1 0 999 V2000
4.4542 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6386 -0.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2253 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.3342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0920 -1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5617 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.8587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6817 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4353 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5863 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -0.1809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9914 -0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -0.2768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9327 0.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2097 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5800 0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 1.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4866 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 2.3845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7460 3.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 3.0258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0230 3.7151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6527 4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8466 3.6672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2999 4.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 2.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0405 2.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4938 3.5713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1235 4.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5768 4.9978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2065 5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 6.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4004 4.9499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8537 5.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 4.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5943 4.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0476 4.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6773 5.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1307 6.2805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7604 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9543 6.2326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4076 6.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3246 5.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1482 5.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8712 4.8061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2415 4.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3174 3.5234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6877 2.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5113 2.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9646 3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7882 3.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1585 2.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9821 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7052 1.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0754 1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8816 2.0010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4282 1.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 2.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1338 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 1.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 2.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 2.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0988 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9084 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3137 1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
5 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 6 0 0 0
5 18 1 0 0 0 0
3 19 1 6 0 0 0
3 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
52 60 1 0 0 0 0
60 61 1 6 0 0 0
50 62 1 0 0 0 0
43 62 1 0 0 0 0
62 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
69 70 1 1 0 0 0
69 71 1 0 0 0 0
64 71 1 0 0 0 0
71 72 1 6 0 0 0
41 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
36 76 1 0 0 0 0
34 77 1 0 0 0 0
77 78 1 1 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
29 80 1 0 0 0 0
27 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
24 83 1 0 0 0 0
83 84 1 1 0 0 0
83 85 1 0 0 0 0
20 85 1 0 0 0 0
85 86 1 6 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
2 88 1 0 0 0 0
88 89 2 0 0 0 0
M END
> <DATABASE_ID>
NP0084577
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1
> <INCHI_KEY>
OONXKIRGWVQZDH-IOJFQEJRSA-N
> <FORMULA>
C56H90O27
> <MOLECULAR_WEIGHT>
1195.309
> <EXACT_MASS>
1194.566947638
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
126.02036293597094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
> <ALOGPS_LOGP>
-0.41
> <JCHEM_LOGP>
-2.5113317456666655
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.09560417254152
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67642886380167
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879801696404
> <JCHEM_POLAR_SURFACE_AREA>
411.05000000000007
> <JCHEM_REFRACTIVITY>
274.66940000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084577 (Agavasaponin D)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 8.315 2.424 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.483 1.128 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.792 -0.248 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.887 -1.331 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.255 -0.624 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 9.505 -2.143 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 9.006 0.896 0.000 0.00 0.00 C+0 HETATM 8 H UNK 0 10.382 0.205 0.000 0.00 0.00 H+0 HETATM 9 C UNK 0 10.374 1.603 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.606 3.125 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.469 0.520 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 12.013 1.961 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 13.532 2.211 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.508 1.020 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.028 1.269 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.965 -0.421 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.445 -0.671 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 10.778 -0.856 0.000 0.00 0.00 O+0 HETATM 19 H UNK 0 5.946 1.038 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 5.255 -0.338 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 3.717 -0.427 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 4.563 -1.714 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.026 -1.803 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.180 -0.517 0.000 0.00 0.00 C+0 HETATM 25 H UNK 0 1.334 0.770 0.000 0.00 0.00 H+0 HETATM 26 C UNK 0 0.642 -0.606 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.204 0.681 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.741 0.591 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.587 1.878 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.125 1.788 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.816 0.412 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.971 3.075 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.508 2.985 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.280 4.451 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.126 5.738 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.663 5.648 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.510 6.935 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.818 8.311 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.047 6.845 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.893 8.132 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -9.738 5.469 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -11.276 5.380 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -12.122 6.666 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -11.431 8.043 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -12.277 9.329 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -11.586 10.705 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.432 11.992 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -13.814 9.240 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -14.660 10.526 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -14.505 7.864 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -16.043 7.774 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -16.889 9.061 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -16.198 10.437 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -17.044 11.724 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.353 13.100 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -18.581 11.634 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -19.428 12.921 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -19.273 10.258 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -20.810 10.169 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -18.426 8.971 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -19.117 7.595 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -13.659 6.577 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -14.350 5.201 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -15.888 5.111 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -16.734 6.398 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -18.271 6.308 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -18.962 4.932 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -20.500 4.843 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -18.116 3.646 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -18.807 2.269 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -16.579 3.735 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -15.733 2.448 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.892 4.183 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.583 2.806 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -11.121 2.717 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -7.355 4.272 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.742 4.541 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.051 5.917 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.514 6.006 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -1.896 3.254 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 0.487 2.057 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 2.025 2.146 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 2.871 0.859 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 3.562 2.236 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 4.408 0.949 0.000 0.00 0.00 C+0 HETATM 86 H UNK 0 4.319 2.486 0.000 0.00 0.00 H+0 HETATM 87 C UNK 0 5.100 2.325 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 6.637 2.415 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 7.328 3.791 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 88 CONECT 3 2 4 19 20 CONECT 4 3 5 CONECT 5 4 6 7 18 CONECT 6 5 CONECT 7 5 2 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 17 18 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 11 CONECT 18 11 5 CONECT 19 3 CONECT 20 3 21 22 85 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 26 83 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 81 CONECT 28 27 29 CONECT 29 28 30 80 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 77 CONECT 35 34 36 CONECT 36 35 37 76 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 73 CONECT 42 41 43 CONECT 43 42 44 62 CONECT 44 43 45 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 62 CONECT 51 50 52 CONECT 52 51 53 60 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 52 61 CONECT 61 60 CONECT 62 50 43 63 CONECT 63 62 64 CONECT 64 63 65 71 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 64 72 CONECT 72 71 CONECT 73 41 74 76 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 36 CONECT 77 34 78 80 CONECT 78 77 79 CONECT 79 78 CONECT 80 77 29 CONECT 81 27 82 CONECT 82 81 83 CONECT 83 82 24 84 85 CONECT 84 83 CONECT 85 83 20 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 2 89 CONECT 89 88 MASTER 0 0 0 0 0 0 0 0 89 0 198 0 END SMILES for NP0084577 (Agavasaponin D)[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O INCHI for NP0084577 (Agavasaponin D)InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1 3D Structure for NP0084577 (Agavasaponin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H90O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1195.3090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1194.56695 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OONXKIRGWVQZDH-IOJFQEJRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
