Showing NP-Card for phyteumoside A (NP0040399)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:34:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040399 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | phyteumoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | phyteumoside A is found in Phyteuma orbiculare L. phyteumoside A was first documented in 2011 (Abbet, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040399 (phyteumoside A)
Mrv1652306212100343D
154161 0 0 0 0 999 V2000
7.5030 0.3643 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.6214 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -1.7749 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 -0.0281 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -0.8702 2.8593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8269 -0.5406 3.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6771 -1.3616 5.1694 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8504 -1.0654 6.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2187 -0.9794 5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 -2.2287 7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5951 0.2786 6.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5349 0.4795 7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1985 0.3810 7.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1038 0.1634 6.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2372 -1.1652 5.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8332 -2.3224 6.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 -1.2736 4.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -0.6547 3.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 0.8375 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.4171 2.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8419 -1.3571 3.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8531 -2.0544 2.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0064 -1.4986 0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 -1.9564 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9776 -3.4841 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.6044 0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6049 -1.7164 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3249 -0.8780 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -1.0638 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.4450 -2.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5333 -1.3884 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -2.3776 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0901 -3.5670 -3.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8733 -4.2368 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 -1.7528 -4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9084 -2.7521 -5.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.7465 -5.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4953 -1.4602 -5.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 0.2845 -3.9676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2518 1.1236 -3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 2.4953 -3.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8935 2.5854 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 3.9226 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3116 3.8592 -1.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 3.1671 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 4.7690 -1.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2151 6.1260 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 4.7320 -2.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 5.4520 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 3.2958 -3.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0772 3.4041 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2742 2.6433 -3.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0405 1.2671 -4.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 0.4219 -3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0543 -0.0601 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5191 1.0888 -4.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5064 0.1310 -4.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3475 2.1115 -5.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6127 2.7174 -5.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 3.1996 -4.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0461 4.2827 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.2002 -2.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3084 -0.1175 -3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.5502 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.1042 -1.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6193 -1.2632 -2.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6457 -0.8698 -1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4827 -1.6241 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0435 -3.0495 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.9211 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.1551 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 0.8199 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2540 1.1296 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 -1.9329 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 -0.7591 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8463 0.5347 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7692 -2.4116 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.0810 4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 -0.9370 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 -1.8570 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9885 -2.1703 7.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2736 -2.2290 7.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -3.1993 6.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7182 1.1153 6.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4089 0.6241 7.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 1.3757 7.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -0.3142 8.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 1.0110 5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 0.2247 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -2.3089 6.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -3.2924 6.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -2.2939 7.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 1.4611 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 1.2264 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.0101 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 -2.4719 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -1.8112 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.3135 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -1.8791 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -3.1347 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 -0.4151 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -4.0244 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -3.7736 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -3.9005 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.5772 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -2.2547 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -2.7593 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 -1.3886 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 0.1821 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.2878 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 -2.7977 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.2650 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -4.3042 -3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -4.9365 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -1.2178 -4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -2.7890 -5.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.2385 -5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -1.4743 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 0.8736 -4.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 2.8643 -4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 4.3354 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 3.3045 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 4.8560 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 3.7176 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 4.3885 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 6.6179 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 5.2820 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 5.3759 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 2.8310 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6147 2.7820 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0512 -0.4616 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 -0.5278 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -0.7863 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1334 0.7742 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9165 1.5928 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5955 -0.5232 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0001 1.5998 -6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2329 1.9628 -5.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 3.6321 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9044 4.3319 -4.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -0.0513 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.3380 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 0.8737 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -2.8368 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -3.3651 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.4990 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -0.0539 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -2.2823 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -0.6119 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.0145 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 0.2110 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -3.5328 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.7093 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -3.0255 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 70 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
24 25 1 6 0 0 0
32 31 1 0 0 0 0
62 63 1 6 0 0 0
31 30 1 0 0 0 0
62 64 1 0 0 0 0
20 18 1 0 0 0 0
28 29 1 0 0 0 0
35 36 1 0 0 0 0
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23101 1 1 0 0 0
18 5 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
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15 17 1 0 0 0 0
7 6 1 0 0 0 0
58 59 1 0 0 0 0
15 7 1 0 0 0 0
33 34 1 0 0 0 0
27 28 1 0 0 0 0
56 58 1 0 0 0 0
58 60 1 0 0 0 0
60 52 1 0 0 0 0
15 14 1 0 0 0 0
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15 16 1 1 0 0 0
28 62 1 0 0 0 0
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24 26 1 0 0 0 0
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24 65 1 0 0 0 0
18 19 1 1 0 0 0
52 53 1 0 0 0 0
8 10 1 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
52 51 1 0 0 0 0
24 23 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
23 68 1 0 0 0 0
41 50 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
44 45 1 0 0 0 0
5 4 1 0 0 0 0
30 39 1 0 0 0 0
4 2 1 0 0 0 0
23 22 1 0 0 0 0
2 1 1 0 0 0 0
68 70 1 0 0 0 0
2 3 2 0 0 0 0
56 57 1 0 0 0 0
54 55 1 0 0 0 0
60 61 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
61140 1 0 0 0 0
57136 1 0 0 0 0
56135 1 1 0 0 0
52130 1 1 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
54131 1 6 0 0 0
60139 1 6 0 0 0
58137 1 6 0 0 0
59138 1 0 0 0 0
36116 1 0 0 0 0
30110 1 1 0 0 0
35115 1 1 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
39119 1 6 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
32111 1 1 0 0 0
34114 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 1 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
65147 1 1 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
64146 1 0 0 0 0
5 74 1 6 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
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13 86 1 0 0 0 0
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50129 1 1 0 0 0
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44123 1 0 0 0 0
43121 1 6 0 0 0
45124 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
M END
3D MOL for NP0040399 (phyteumoside A)
RDKit 3D
154161 0 0 0 0 0 0 0 0999 V2000
7.5030 0.3643 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.6214 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -1.7749 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 -0.0281 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -0.8702 2.8593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8269 -0.5406 3.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 -1.3616 5.1694 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8504 -1.0654 6.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2187 -0.9794 5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 -2.2287 7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5951 0.2786 6.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5349 0.4795 7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1985 0.3810 7.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.1634 6.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 -1.1652 5.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8332 -2.3224 6.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 -1.2736 4.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -0.6547 3.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 0.8375 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.4171 2.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8419 -1.3571 3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -2.0544 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 -1.4986 0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 -1.9564 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9776 -3.4841 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.6044 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 -1.7164 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -0.8780 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -1.0638 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.4450 -2.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5333 -1.3884 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -2.3776 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0901 -3.5670 -3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -4.2368 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 -1.7528 -4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.5938 -0.7465 -5.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1374 0.2845 -3.9676 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8888 2.4953 -3.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8935 2.5854 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 3.9226 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3116 3.8592 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 3.1671 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7499 4.7320 -2.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 5.4520 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 3.2958 -3.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0772 3.4041 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2742 2.6433 -3.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0405 1.2671 -4.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 0.4219 -3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0543 -0.0601 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5064 0.1310 -4.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6127 2.7174 -5.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 3.1996 -4.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0461 4.2827 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.2002 -2.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3084 -0.1175 -3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.5502 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.1042 -1.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6193 -1.2632 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -0.8698 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 -1.6241 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0435 -3.0495 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.9211 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.1551 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 0.8199 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2540 1.1296 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 -1.9329 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 -0.7591 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8463 0.5347 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7692 -2.4116 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.0810 4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 -0.9370 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 -1.8570 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9885 -2.1703 7.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2736 -2.2290 7.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -3.1993 6.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7182 1.1153 6.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4089 0.6241 7.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 1.3757 7.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -0.3142 8.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 1.0110 5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 0.2247 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -2.3089 6.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -3.2924 6.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -2.2939 7.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 1.4611 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 1.2264 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.0101 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 -2.4719 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -1.8112 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.3135 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -1.8791 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -3.1347 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 -0.4151 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -4.0244 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -3.7736 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -3.9005 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.5772 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -2.2547 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3097 0.1821 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.2878 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 -2.7977 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.2650 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -4.3042 -3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -4.9365 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -1.2178 -4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -2.7890 -5.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.2385 -5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -1.4743 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 0.8736 -4.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 2.8643 -4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 4.3354 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 3.3045 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 4.8560 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 3.7176 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 4.3885 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 6.6179 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 5.2820 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 5.3759 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 2.8310 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6147 2.7820 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0512 -0.4616 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 -0.5278 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -0.7863 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1334 0.7742 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5955 -0.5232 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0001 1.5998 -6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2329 1.9628 -5.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 3.6321 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9044 4.3319 -4.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -0.0513 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.3380 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 0.8737 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -2.8368 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -3.3651 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.4990 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -0.0539 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -2.2823 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -0.6119 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.0145 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 0.2110 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -3.5328 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.7093 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -3.0255 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0
21 22 1 0
20 70 1 0
39 37 1 0
37 35 1 0
35 32 1 0
24 25 1 6
32 31 1 0
62 63 1 6
31 30 1 0
62 64 1 0
20 18 1 0
28 29 1 0
35 36 1 0
20 96 1 6
23101 1 1
18 5 1 0
37 38 1 0
39 40 1 0
18 17 1 0
5 6 1 0
15 17 1 0
7 6 1 0
58 59 1 0
15 7 1 0
33 34 1 0
27 28 1 0
56 58 1 0
58 60 1 0
60 52 1 0
15 14 1 0
7 8 1 0
8 11 1 0
11 13 1 0
13 14 1 0
27 26 1 0
15 16 1 1
28 62 1 0
11 12 1 0
62 65 1 0
8 9 1 6
24 26 1 0
68 69 1 6
24 65 1 0
18 19 1 1
52 53 1 0
8 10 1 0
53 54 1 0
54 56 1 0
52 51 1 0
24 23 1 0
65 66 1 0
66 67 1 0
67 68 1 0
23 68 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
44 45 1 0
5 4 1 0
30 39 1 0
4 2 1 0
23 22 1 0
2 1 1 0
68 70 1 0
2 3 2 0
56 57 1 0
54 55 1 0
60 61 1 0
32 33 1 0
30 29 1 0
43 44 1 0
41 40 1 0
61140 1 0
57136 1 0
56135 1 1
52130 1 1
55132 1 0
55133 1 0
55134 1 0
54131 1 6
60139 1 6
58137 1 6
59138 1 0
36116 1 0
30110 1 1
35115 1 1
37117 1 6
38118 1 0
39119 1 6
33112 1 0
33113 1 0
32111 1 1
34114 1 0
27107 1 0
27108 1 0
28109 1 1
26105 1 0
26106 1 0
65147 1 1
66148 1 0
66149 1 0
67150 1 0
67151 1 0
21 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
25102 1 0
25103 1 0
25104 1 0
63141 1 0
63142 1 0
63143 1 0
64144 1 0
64145 1 0
64146 1 0
5 74 1 6
6 75 1 0
6 76 1 0
7 77 1 6
11 84 1 6
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
16 90 1 0
16 91 1 0
16 92 1 0
12 85 1 0
9 78 1 0
9 79 1 0
9 80 1 0
69152 1 0
69153 1 0
69154 1 0
19 93 1 0
19 94 1 0
19 95 1 0
10 81 1 0
10 82 1 0
10 83 1 0
41120 1 6
46125 1 1
47126 1 0
48127 1 6
49128 1 0
50129 1 1
44122 1 0
44123 1 0
43121 1 6
45124 1 0
1 71 1 0
1 72 1 0
1 73 1 0
M END
3D SDF for NP0040399 (phyteumoside A)
Mrv1652306212100343D
154161 0 0 0 0 999 V2000
7.5030 0.3643 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.6214 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -1.7749 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 -0.0281 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -0.8702 2.8593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8269 -0.5406 3.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6771 -1.3616 5.1694 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8504 -1.0654 6.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2187 -0.9794 5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 -2.2287 7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5951 0.2786 6.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5349 0.4795 7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1985 0.3810 7.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1038 0.1634 6.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2372 -1.1652 5.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8332 -2.3224 6.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 -1.2736 4.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -0.6547 3.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 0.8375 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.4171 2.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8419 -1.3571 3.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8531 -2.0544 2.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0064 -1.4986 0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 -1.9564 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9776 -3.4841 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.6044 0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6049 -1.7164 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3249 -0.8780 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -1.0638 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.4450 -2.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5333 -1.3884 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -2.3776 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0901 -3.5670 -3.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8733 -4.2368 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 -1.7528 -4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9084 -2.7521 -5.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.7465 -5.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4953 -1.4602 -5.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 0.2845 -3.9676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2518 1.1236 -3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 2.4953 -3.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8935 2.5854 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 3.9226 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3116 3.8592 -1.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 3.1671 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 4.7690 -1.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2151 6.1260 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 4.7320 -2.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 5.4520 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 3.2958 -3.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0772 3.4041 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2742 2.6433 -3.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0405 1.2671 -4.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 0.4219 -3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0543 -0.0601 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5191 1.0888 -4.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5064 0.1310 -4.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3475 2.1115 -5.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6127 2.7174 -5.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 3.1996 -4.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0461 4.2827 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.2002 -2.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3084 -0.1175 -3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.5502 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.1042 -1.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6193 -1.2632 -2.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6457 -0.8698 -1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4827 -1.6241 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0435 -3.0495 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.9211 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.1551 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 0.8199 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2540 1.1296 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 -1.9329 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 -0.7591 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8463 0.5347 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7692 -2.4116 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.0810 4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 -0.9370 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 -1.8570 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9885 -2.1703 7.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2736 -2.2290 7.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -3.1993 6.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7182 1.1153 6.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4089 0.6241 7.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 1.3757 7.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -0.3142 8.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 1.0110 5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 0.2247 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -2.3089 6.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -3.2924 6.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -2.2939 7.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 1.4611 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 1.2264 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.0101 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 -2.4719 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -1.8112 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.3135 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -1.8791 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -3.1347 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 -0.4151 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -4.0244 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -3.7736 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -3.9005 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.5772 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -2.2547 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -2.7593 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 -1.3886 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 0.1821 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.2878 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 -2.7977 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.2650 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -4.3042 -3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -4.9365 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -1.2178 -4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -2.7890 -5.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.2385 -5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -1.4743 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 0.8736 -4.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0365 4.3354 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8180 3.7176 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 4.3885 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 6.6179 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 5.2820 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 5.3759 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 2.8310 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6147 2.7820 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0512 -0.4616 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8385 -0.7863 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1334 0.7742 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9165 1.5928 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0001 1.5998 -6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2329 1.9628 -5.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 3.6321 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5300 -0.0513 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.3380 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 0.8737 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -2.8368 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -3.3651 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.4990 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -0.0539 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -2.2823 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -0.6119 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.0145 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 0.2110 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -3.5328 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.7093 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -3.0255 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 70 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
24 25 1 6 0 0 0
32 31 1 0 0 0 0
62 63 1 6 0 0 0
31 30 1 0 0 0 0
62 64 1 0 0 0 0
20 18 1 0 0 0 0
28 29 1 0 0 0 0
35 36 1 0 0 0 0
20 96 1 6 0 0 0
23101 1 1 0 0 0
18 5 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
18 17 1 0 0 0 0
5 6 1 0 0 0 0
15 17 1 0 0 0 0
7 6 1 0 0 0 0
58 59 1 0 0 0 0
15 7 1 0 0 0 0
33 34 1 0 0 0 0
27 28 1 0 0 0 0
56 58 1 0 0 0 0
58 60 1 0 0 0 0
60 52 1 0 0 0 0
15 14 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
27 26 1 0 0 0 0
15 16 1 1 0 0 0
28 62 1 0 0 0 0
11 12 1 0 0 0 0
62 65 1 0 0 0 0
8 9 1 6 0 0 0
24 26 1 0 0 0 0
68 69 1 6 0 0 0
24 65 1 0 0 0 0
18 19 1 1 0 0 0
52 53 1 0 0 0 0
8 10 1 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
52 51 1 0 0 0 0
24 23 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
23 68 1 0 0 0 0
41 50 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 43 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
44 45 1 0 0 0 0
5 4 1 0 0 0 0
30 39 1 0 0 0 0
4 2 1 0 0 0 0
23 22 1 0 0 0 0
2 1 1 0 0 0 0
68 70 1 0 0 0 0
2 3 2 0 0 0 0
56 57 1 0 0 0 0
54 55 1 0 0 0 0
60 61 1 0 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
61140 1 0 0 0 0
57136 1 0 0 0 0
56135 1 1 0 0 0
52130 1 1 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
54131 1 6 0 0 0
60139 1 6 0 0 0
58137 1 6 0 0 0
59138 1 0 0 0 0
36116 1 0 0 0 0
30110 1 1 0 0 0
35115 1 1 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
39119 1 6 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
32111 1 1 0 0 0
34114 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 1 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
65147 1 1 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
64146 1 0 0 0 0
5 74 1 6 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
7 77 1 6 0 0 0
11 84 1 6 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
12 85 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
9 80 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
41120 1 6 0 0 0
46125 1 1 0 0 0
47126 1 0 0 0 0
48127 1 6 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
43121 1 6 0 0 0
45124 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040399
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H84O20/c1-22-33(55)36(58)39(61)42(62-22)67-41-38(60)35(57)25(21-52)65-44(41)68-40-37(59)34(56)24(20-51)64-43(40)66-30-15-16-47(7)26(46(30,5)6)13-17-48(8)27(47)11-12-31(69-48)50(10)32(63-23(2)53)19-28-45(3,4)29(54)14-18-49(28,9)70-50/h22,24-44,51-52,54-61H,11-21H2,1-10H3/t22-,24+,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,47-,48+,49+,50+/m0/s1
> <INCHI_KEY>
QQVSVTOPODXUHQ-KRKPFHMOSA-N
> <FORMULA>
C50H84O20
> <MOLECULAR_WEIGHT>
1005.202
> <EXACT_MASS>
1004.555595105
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
108.06203398919766
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4aS,6R,8aR)-2-[(3R,4aR,6aR,8S,10aS,10bR)-8-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-6-hydroxy-2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-3-yl acetate
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
0.4220282233333311
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.50796542299874
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.005234355707882
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044732
> <JCHEM_POLAR_SURFACE_AREA>
302.44
> <JCHEM_REFRACTIVITY>
242.2811000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4aS,6R,8aR)-2-[(3R,4aR,6aR,8S,10aS,10bR)-8-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7,7,10a-tetramethyl-decahydronaphtho[2,1-b]pyran-3-yl]-6-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1-benzopyran-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040399 (phyteumoside A)
RDKit 3D
154161 0 0 0 0 0 0 0 0999 V2000
7.5030 0.3643 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.6214 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8545 -1.7749 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 -0.0281 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -0.8702 2.8593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8269 -0.5406 3.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 -1.3616 5.1694 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8504 -1.0654 6.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2187 -0.9794 5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 -2.2287 7.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5951 0.2786 6.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5349 0.4795 7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1985 0.3810 7.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.1634 6.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 -1.1652 5.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8332 -2.3224 6.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 -1.2736 4.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -0.6547 3.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 0.8375 3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.4171 2.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8419 -1.3571 3.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -2.0544 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 -1.4986 0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9219 -1.9564 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9776 -3.4841 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.6044 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 -1.7164 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -0.8780 -2.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -1.0638 -3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.4450 -2.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5333 -1.3884 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -2.3776 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0901 -3.5670 -3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -4.2368 -2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5727 -1.7528 -4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9084 -2.7521 -5.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.7465 -5.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4953 -1.4602 -5.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 0.2845 -3.9676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2518 1.1236 -3.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 2.4953 -3.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8935 2.5854 -2.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 3.9226 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3116 3.8592 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 3.1671 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 4.7690 -1.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2151 6.1260 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 4.7320 -2.7169 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8745 5.4520 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1497 3.2958 -3.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0772 3.4041 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2742 2.6433 -3.9762 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0405 1.2671 -4.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 0.4219 -3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0543 -0.0601 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5191 1.0888 -4.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5064 0.1310 -4.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3475 2.1115 -5.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6127 2.7174 -5.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3476 3.1996 -4.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0461 4.2827 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.2002 -2.7375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3084 -0.1175 -3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.5502 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 -1.1042 -1.6306 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6193 -1.2632 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -0.8698 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 -1.6241 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0435 -3.0495 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.9211 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7703 -0.1551 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 0.8199 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2540 1.1296 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8380 -1.9329 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 -0.7591 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8463 0.5347 4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7692 -2.4116 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2949 -0.0810 4.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0571 -0.9370 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3775 -1.8570 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9885 -2.1703 7.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2736 -2.2290 7.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 -3.1993 6.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7182 1.1153 6.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4089 0.6241 7.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 1.3757 7.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -0.3142 8.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 1.0110 5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 0.2247 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 -2.3089 6.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -3.2924 6.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -2.2939 7.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 1.4611 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 1.2264 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.0101 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 -2.4719 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -1.8112 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.3135 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 -1.8791 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -3.1347 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8380 -0.4151 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -4.0244 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 -3.7736 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -3.9005 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.5772 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -2.2547 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -2.7593 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 -1.3886 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 0.1821 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.2878 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9207 -2.7977 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -3.2650 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -4.3042 -3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -4.9365 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -1.2178 -4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -2.7890 -5.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -0.2385 -5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -1.4743 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 0.8736 -4.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 2.8643 -4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 4.3354 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 3.3045 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9813 4.8560 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 3.7176 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 4.3885 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 6.6179 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4540 5.2820 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5879 5.3759 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 2.8310 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6147 2.7820 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0512 -0.4616 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 -0.5278 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 -0.7863 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1334 0.7742 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9165 1.5928 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5955 -0.5232 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0001 1.5998 -6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2329 1.9628 -5.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8926 3.6321 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9044 4.3319 -4.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -0.0513 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.3380 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4378 0.8737 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -2.8368 -3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 -3.3651 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.4990 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -0.0539 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -2.2823 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -0.6119 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.0145 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 0.2110 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -3.5328 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -3.7093 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -3.0255 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0
21 22 1 0
20 70 1 0
39 37 1 0
37 35 1 0
35 32 1 0
24 25 1 6
32 31 1 0
62 63 1 6
31 30 1 0
62 64 1 0
20 18 1 0
28 29 1 0
35 36 1 0
20 96 1 6
23101 1 1
18 5 1 0
37 38 1 0
39 40 1 0
18 17 1 0
5 6 1 0
15 17 1 0
7 6 1 0
58 59 1 0
15 7 1 0
33 34 1 0
27 28 1 0
56 58 1 0
58 60 1 0
60 52 1 0
15 14 1 0
7 8 1 0
8 11 1 0
11 13 1 0
13 14 1 0
27 26 1 0
15 16 1 1
28 62 1 0
11 12 1 0
62 65 1 0
8 9 1 6
24 26 1 0
68 69 1 6
24 65 1 0
18 19 1 1
52 53 1 0
8 10 1 0
53 54 1 0
54 56 1 0
52 51 1 0
24 23 1 0
65 66 1 0
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23 68 1 0
41 50 1 0
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43 42 1 0
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2 1 1 0
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2 3 2 0
56 57 1 0
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41 40 1 0
61140 1 0
57136 1 0
56135 1 1
52130 1 1
55132 1 0
55133 1 0
55134 1 0
54131 1 6
60139 1 6
58137 1 6
59138 1 0
36116 1 0
30110 1 1
35115 1 1
37117 1 6
38118 1 0
39119 1 6
33112 1 0
33113 1 0
32111 1 1
34114 1 0
27107 1 0
27108 1 0
28109 1 1
26105 1 0
26106 1 0
65147 1 1
66148 1 0
66149 1 0
67150 1 0
67151 1 0
21 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
25102 1 0
25103 1 0
25104 1 0
63141 1 0
63142 1 0
63143 1 0
64144 1 0
64145 1 0
64146 1 0
5 74 1 6
6 75 1 0
6 76 1 0
7 77 1 6
11 84 1 6
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
16 90 1 0
16 91 1 0
16 92 1 0
12 85 1 0
9 78 1 0
9 79 1 0
9 80 1 0
69152 1 0
69153 1 0
69154 1 0
19 93 1 0
19 94 1 0
19 95 1 0
10 81 1 0
10 82 1 0
10 83 1 0
41120 1 6
46125 1 1
47126 1 0
48127 1 6
49128 1 0
50129 1 1
44122 1 0
44123 1 0
43121 1 6
45124 1 0
1 71 1 0
1 72 1 0
1 73 1 0
M END
PDB for NP0040399 (phyteumoside A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 7.503 0.364 -0.527 0.00 0.00 C+0 HETATM 2 C UNK 0 7.457 -0.621 0.600 0.00 0.00 C+0 HETATM 3 O UNK 0 7.854 -1.775 0.522 0.00 0.00 O+0 HETATM 4 O UNK 0 6.940 -0.028 1.708 0.00 0.00 O+0 HETATM 5 C UNK 0 6.733 -0.870 2.859 0.00 0.00 C+0 HETATM 6 C UNK 0 7.827 -0.541 3.871 0.00 0.00 C+0 HETATM 7 C UNK 0 7.677 -1.362 5.169 0.00 0.00 C+0 HETATM 8 C UNK 0 8.850 -1.065 6.195 0.00 0.00 C+0 HETATM 9 C UNK 0 10.219 -0.979 5.463 0.00 0.00 C+0 HETATM 10 C UNK 0 9.023 -2.229 7.204 0.00 0.00 C+0 HETATM 11 C UNK 0 8.595 0.279 6.935 0.00 0.00 C+0 HETATM 12 O UNK 0 9.535 0.480 7.989 0.00 0.00 O+0 HETATM 13 C UNK 0 7.199 0.381 7.548 0.00 0.00 C+0 HETATM 14 C UNK 0 6.104 0.163 6.512 0.00 0.00 C+0 HETATM 15 C UNK 0 6.237 -1.165 5.747 0.00 0.00 C+0 HETATM 16 C UNK 0 5.833 -2.322 6.686 0.00 0.00 C+0 HETATM 17 O UNK 0 5.212 -1.274 4.743 0.00 0.00 O+0 HETATM 18 C UNK 0 5.322 -0.655 3.452 0.00 0.00 C+0 HETATM 19 C UNK 0 4.944 0.838 3.514 0.00 0.00 C+0 HETATM 20 C UNK 0 4.278 -1.417 2.546 0.00 0.00 C+0 HETATM 21 C UNK 0 2.842 -1.357 3.091 0.00 0.00 C+0 HETATM 22 C UNK 0 1.853 -2.054 2.154 0.00 0.00 C+0 HETATM 23 C UNK 0 2.006 -1.499 0.726 0.00 0.00 C+0 HETATM 24 C UNK 0 0.922 -1.956 -0.327 0.00 0.00 C+0 HETATM 25 C UNK 0 0.978 -3.484 -0.554 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.495 -1.604 0.208 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.605 -1.716 -0.835 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.325 -0.878 -2.083 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.357 -1.064 -3.067 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.601 -0.445 -2.715 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.533 -1.388 -2.182 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.049 -2.378 -3.086 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.090 -3.567 -3.280 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.873 -4.237 -2.034 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.573 -1.753 -4.391 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.908 -2.752 -5.363 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.594 -0.747 -5.004 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.495 -1.460 -5.602 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.137 0.285 -3.968 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.252 1.124 -3.637 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.889 2.495 -3.464 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.894 2.585 -2.449 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.446 3.923 -2.197 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.312 3.859 -1.164 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.178 3.167 -1.700 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.616 4.769 -1.691 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.215 6.126 -1.490 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.750 4.732 -2.717 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.875 5.452 -2.182 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.150 3.296 -3.071 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.077 3.404 -4.167 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.274 2.643 -3.976 0.00 0.00 C+0 HETATM 53 O UNK 0 -8.040 1.267 -4.239 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.157 0.422 -3.932 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.054 -0.060 -2.487 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.519 1.089 -4.219 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.506 0.131 -4.620 0.00 0.00 O+0 HETATM 58 C UNK 0 -10.348 2.111 -5.345 0.00 0.00 C+0 HETATM 59 O UNK 0 -11.613 2.717 -5.662 0.00 0.00 O+0 HETATM 60 C UNK 0 -9.348 3.200 -4.937 0.00 0.00 C+0 HETATM 61 O UNK 0 -10.046 4.283 -4.287 0.00 0.00 O+0 HETATM 62 C UNK 0 0.058 -1.200 -2.737 0.00 0.00 C+0 HETATM 63 C UNK 0 0.308 -0.118 -3.826 0.00 0.00 C+0 HETATM 64 C UNK 0 0.033 -2.550 -3.483 0.00 0.00 C+0 HETATM 65 C UNK 0 1.172 -1.104 -1.631 0.00 0.00 C+0 HETATM 66 C UNK 0 2.619 -1.263 -2.147 0.00 0.00 C+0 HETATM 67 C UNK 0 3.646 -0.870 -1.081 0.00 0.00 C+0 HETATM 68 C UNK 0 3.483 -1.624 0.252 0.00 0.00 C+0 HETATM 69 C UNK 0 4.043 -3.050 0.086 0.00 0.00 C+0 HETATM 70 O UNK 0 4.319 -0.921 1.198 0.00 0.00 O+0 HETATM 71 H UNK 0 7.770 -0.155 -1.452 0.00 0.00 H+0 HETATM 72 H UNK 0 6.519 0.820 -0.665 0.00 0.00 H+0 HETATM 73 H UNK 0 8.254 1.130 -0.318 0.00 0.00 H+0 HETATM 74 H UNK 0 6.838 -1.933 2.602 0.00 0.00 H+0 HETATM 75 H UNK 0 8.783 -0.759 3.381 0.00 0.00 H+0 HETATM 76 H UNK 0 7.846 0.535 4.081 0.00 0.00 H+0 HETATM 77 H UNK 0 7.769 -2.412 4.855 0.00 0.00 H+0 HETATM 78 H UNK 0 10.295 -0.081 4.842 0.00 0.00 H+0 HETATM 79 H UNK 0 11.057 -0.937 6.168 0.00 0.00 H+0 HETATM 80 H UNK 0 10.377 -1.857 4.826 0.00 0.00 H+0 HETATM 81 H UNK 0 9.989 -2.170 7.721 0.00 0.00 H+0 HETATM 82 H UNK 0 8.274 -2.229 7.994 0.00 0.00 H+0 HETATM 83 H UNK 0 8.990 -3.199 6.697 0.00 0.00 H+0 HETATM 84 H UNK 0 8.718 1.115 6.236 0.00 0.00 H+0 HETATM 85 H UNK 0 10.409 0.624 7.589 0.00 0.00 H+0 HETATM 86 H UNK 0 7.078 1.376 7.997 0.00 0.00 H+0 HETATM 87 H UNK 0 7.091 -0.314 8.388 0.00 0.00 H+0 HETATM 88 H UNK 0 6.136 1.011 5.826 0.00 0.00 H+0 HETATM 89 H UNK 0 5.118 0.225 6.992 0.00 0.00 H+0 HETATM 90 H UNK 0 4.750 -2.309 6.868 0.00 0.00 H+0 HETATM 91 H UNK 0 6.048 -3.292 6.223 0.00 0.00 H+0 HETATM 92 H UNK 0 6.307 -2.294 7.665 0.00 0.00 H+0 HETATM 93 H UNK 0 5.780 1.461 3.840 0.00 0.00 H+0 HETATM 94 H UNK 0 4.643 1.226 2.536 0.00 0.00 H+0 HETATM 95 H UNK 0 4.127 1.010 4.222 0.00 0.00 H+0 HETATM 96 H UNK 0 4.581 -2.472 2.547 0.00 0.00 H+0 HETATM 97 H UNK 0 2.782 -1.811 4.087 0.00 0.00 H+0 HETATM 98 H UNK 0 2.521 -0.314 3.191 0.00 0.00 H+0 HETATM 99 H UNK 0 0.844 -1.879 2.539 0.00 0.00 H+0 HETATM 100 H UNK 0 2.021 -3.135 2.189 0.00 0.00 H+0 HETATM 101 H UNK 0 1.838 -0.415 0.854 0.00 0.00 H+0 HETATM 102 H UNK 0 1.232 -4.024 0.362 0.00 0.00 H+0 HETATM 103 H UNK 0 1.697 -3.774 -1.321 0.00 0.00 H+0 HETATM 104 H UNK 0 0.017 -3.901 -0.866 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.496 -0.577 0.597 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.757 -2.255 1.052 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.784 -2.759 -1.112 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.543 -1.389 -0.370 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.310 0.182 -1.792 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.447 0.288 -1.918 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.921 -2.798 -2.566 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.115 -3.265 -3.661 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.516 -4.304 -3.968 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.220 -4.936 -2.201 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.499 -1.218 -4.154 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.148 -2.789 -5.978 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.101 -0.239 -5.833 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.764 -1.474 -4.948 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.326 0.874 -4.417 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.491 2.864 -4.419 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.037 4.335 -3.128 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.630 3.305 -0.275 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.981 4.856 -0.856 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.818 3.718 -2.416 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.981 4.388 -0.729 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.048 6.618 -1.336 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.454 5.282 -3.620 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.588 5.376 -2.848 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.630 2.831 -2.200 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.615 2.782 -2.941 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.051 -0.462 -4.573 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.080 -0.528 -2.309 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.838 -0.786 -2.254 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.133 0.774 -1.783 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.916 1.593 -3.329 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.595 -0.523 -3.904 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.000 1.600 -6.251 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.233 1.963 -5.742 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.893 3.632 -5.835 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.904 4.332 -4.763 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.530 -0.051 -4.529 0.00 0.00 H+0 HETATM 142 H UNK 0 1.198 -0.338 -4.425 0.00 0.00 H+0 HETATM 143 H UNK 0 0.438 0.874 -3.378 0.00 0.00 H+0 HETATM 144 H UNK 0 1.029 -2.837 -3.834 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.360 -3.365 -2.875 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.608 -2.499 -4.372 0.00 0.00 H+0 HETATM 147 H UNK 0 1.116 -0.054 -1.296 0.00 0.00 H+0 HETATM 148 H UNK 0 2.807 -2.282 -2.496 0.00 0.00 H+0 HETATM 149 H UNK 0 2.794 -0.612 -3.009 0.00 0.00 H+0 HETATM 150 H UNK 0 4.660 -1.014 -1.476 0.00 0.00 H+0 HETATM 151 H UNK 0 3.568 0.211 -0.896 0.00 0.00 H+0 HETATM 152 H UNK 0 3.729 -3.533 -0.840 0.00 0.00 H+0 HETATM 153 H UNK 0 3.762 -3.709 0.911 0.00 0.00 H+0 HETATM 154 H UNK 0 5.140 -3.026 0.073 0.00 0.00 H+0 CONECT 1 2 71 72 73 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 18 6 4 74 CONECT 6 5 7 75 76 CONECT 7 6 15 8 77 CONECT 8 7 11 9 10 CONECT 9 8 78 79 80 CONECT 10 8 81 82 83 CONECT 11 8 13 12 84 CONECT 12 11 85 CONECT 13 11 14 86 87 CONECT 14 15 13 88 89 CONECT 15 17 7 14 16 CONECT 16 15 90 91 92 CONECT 17 18 15 CONECT 18 20 5 17 19 CONECT 19 18 93 94 95 CONECT 20 21 70 18 96 CONECT 21 20 22 97 98 CONECT 22 21 23 99 100 CONECT 23 101 24 68 22 CONECT 24 25 26 65 23 CONECT 25 24 102 103 104 CONECT 26 27 24 105 106 CONECT 27 28 26 107 108 CONECT 28 29 27 62 109 CONECT 29 28 30 CONECT 30 31 39 29 110 CONECT 31 32 30 CONECT 32 35 31 33 111 CONECT 33 34 32 112 113 CONECT 34 33 114 CONECT 35 37 32 36 115 CONECT 36 35 116 CONECT 37 39 35 38 117 CONECT 38 37 118 CONECT 39 37 40 30 119 CONECT 40 39 41 CONECT 41 50 42 40 120 CONECT 42 43 41 CONECT 43 46 42 44 121 CONECT 44 45 43 122 123 CONECT 45 44 124 CONECT 46 48 43 47 125 CONECT 47 46 126 CONECT 48 50 46 49 127 CONECT 49 48 128 CONECT 50 41 48 51 129 CONECT 51 52 50 CONECT 52 60 53 51 130 CONECT 53 52 54 CONECT 54 53 56 55 131 CONECT 55 54 132 133 134 CONECT 56 58 54 57 135 CONECT 57 56 136 CONECT 58 59 56 60 137 CONECT 59 58 138 CONECT 60 58 52 61 139 CONECT 61 60 140 CONECT 62 63 64 28 65 CONECT 63 62 141 142 143 CONECT 64 62 144 145 146 CONECT 65 62 24 66 147 CONECT 66 65 67 148 149 CONECT 67 66 68 150 151 CONECT 68 69 67 23 70 CONECT 69 68 152 153 154 CONECT 70 20 68 CONECT 71 1 CONECT 72 1 CONECT 73 1 CONECT 74 5 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 9 CONECT 79 9 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 14 CONECT 89 14 CONECT 90 16 CONECT 91 16 CONECT 92 16 CONECT 93 19 CONECT 94 19 CONECT 95 19 CONECT 96 20 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 22 CONECT 101 23 CONECT 102 25 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 30 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 39 CONECT 120 41 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 52 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 63 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 67 CONECT 152 69 CONECT 153 69 CONECT 154 69 MASTER 0 0 0 0 0 0 0 0 154 0 322 0 END SMILES for NP0040399 (phyteumoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0040399 (phyteumoside A)InChI=1S/C50H84O20/c1-22-33(55)36(58)39(61)42(62-22)67-41-38(60)35(57)25(21-52)65-44(41)68-40-37(59)34(56)24(20-51)64-43(40)66-30-15-16-47(7)26(46(30,5)6)13-17-48(8)27(47)11-12-31(69-48)50(10)32(63-23(2)53)19-28-45(3,4)29(54)14-18-49(28,9)70-50/h22,24-44,51-52,54-61H,11-21H2,1-10H3/t22-,24+,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,47-,48+,49+,50+/m0/s1 3D Structure for NP0040399 (phyteumoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H84O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1005.2020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1004.55560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4aS,6R,8aR)-2-[(3R,4aR,6aR,8S,10aS,10bR)-8-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-6-hydroxy-2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4aS,6R,8aR)-2-[(3R,4aR,6aR,8S,10aS,10bR)-8-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7,7,10a-tetramethyl-decahydronaphtho[2,1-b]pyran-3-yl]-6-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1-benzopyran-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H84O20/c1-22-33(55)36(58)39(61)42(62-22)67-41-38(60)35(57)25(21-52)65-44(41)68-40-37(59)34(56)24(20-51)64-43(40)66-30-15-16-47(7)26(46(30,5)6)13-17-48(8)27(47)11-12-31(69-48)50(10)32(63-23(2)53)19-28-45(3,4)29(54)14-18-49(28,9)70-50/h22,24-44,51-52,54-61H,11-21H2,1-10H3/t22-,24+,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,47-,48+,49+,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QQVSVTOPODXUHQ-KRKPFHMOSA-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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