Showing NP-Card for mukurozioside II (NP0039983)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:15:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | mukurozioside II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | mukurozioside II is found in Sapindus mukorossi and Sapindus rarak. mukurozioside II was first documented in 2010 (Morikawa, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039983 (mukurozioside II)
Mrv1652306212100153D
167172 0 0 0 0 999 V2000
5.0169 -0.6907 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.1415 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 0.1974 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -0.5699 -1.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2421 -1.2512 -2.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -2.1614 -2.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8102 -3.3115 -1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -4.2612 -2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9581 -3.8304 -2.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6522 -3.7708 -1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -4.6230 -3.8408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 -5.5955 -3.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -3.4021 -4.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1830 -2.6598 -5.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.7794 -6.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5286 -2.4781 -7.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.1366 -7.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3106 -3.8890 -9.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -2.1268 -8.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0388 -2.7896 -8.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 -1.2677 -6.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0167 -0.2212 -7.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.6698 -6.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3211 0.3162 -7.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -2.5867 -3.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7768 -3.4259 -3.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 -2.9557 -2.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1089 -1.6505 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -1.5186 -3.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8728 -0.3157 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -2.7774 -3.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1216 -3.5078 -4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -3.6875 -2.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0207 -3.1691 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.9834 -1.7083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9827 -4.0461 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 0.8612 -3.1648 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9491 1.8708 -4.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6246 3.2223 -3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 3.9291 -3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 3.4962 -4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 5.2893 -3.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6324 5.2320 -1.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5129 4.7095 -0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6810 4.0801 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4968 4.0135 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 2.6678 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2553 2.1496 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 2.3053 0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 3.6783 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 3.8966 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0440 5.4097 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0622 6.0428 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 3.1639 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1345 3.3667 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 1.6628 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 0.9854 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.4434 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6062 0.7094 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.0742 3.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7231 0.4965 4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.4518 3.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2250 -2.0797 4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.8441 2.5223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3583 -3.2653 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -1.0668 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4753 -1.5132 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 1.4672 1.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6600 0.0695 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -0.5770 2.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -1.9875 2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -2.6323 1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2093 -4.0965 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -2.4916 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5636 -3.0031 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 -1.0195 2.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3257 -0.9625 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -0.3606 3.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1132 -0.9411 4.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.1013 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -0.0773 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -1.5222 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 0.8285 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 0.1243 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -1.2851 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -1.6249 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -5.1666 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.5572 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -2.8535 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -3.4990 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -5.1241 -4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 -5.1083 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -3.7757 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -1.3023 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -3.8840 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -3.1987 -9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -4.5903 -8.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -4.4512 -9.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -1.4738 -9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -2.1123 -8.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.8693 -6.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.5383 -7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.1373 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -0.1504 -7.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.6876 -3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -2.9081 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.2578 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -0.4908 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.5667 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -0.0821 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7702 -2.4786 -4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -4.1808 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -4.6494 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -2.5288 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -4.9785 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -4.3972 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.0776 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.3626 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.4534 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 2.0242 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 3.6645 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 3.3041 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 2.5925 -5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 4.2816 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 5.9726 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 5.7327 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 6.2459 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 4.6407 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 3.9728 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 5.5542 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.7161 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 5.0161 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 3.5767 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 3.4080 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 1.9850 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 2.6378 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 1.9221 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 3.5408 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 5.6619 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 5.8300 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 5.7186 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 3.5632 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 3.1029 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 1.2105 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 0.9390 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.4502 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.5885 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 0.1756 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 0.0812 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3759 -1.8408 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -3.0119 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -1.6514 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -3.4633 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -1.2770 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -1.1759 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.7951 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -0.2358 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -2.1917 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -4.5802 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -4.6540 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -4.1747 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.0737 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -2.7587 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -0.4836 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -0.9711 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.7026 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.7060 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
15 23 1 0 0 0 0
15 14 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
64 65 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
58 66 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
27 35 1 0 0 0 0
27 26 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
49 68 1 0 0 0 0
48 47 1 0 0 0 0
68 56 1 0 0 0 0
47 45 1 0 0 0 0
56 54 1 0 0 0 0
45 44 1 0 0 0 0
54 51 1 0 0 0 0
44 43 1 0 0 0 0
51 50 1 0 0 0 0
43 42 1 0 0 0 0
50 49 1 0 0 0 0
42 40 1 0 0 0 0
40 39 2 0 0 0 0
54 55 1 0 0 0 0
39 38 1 0 0 0 0
56 57 1 0 0 0 0
38 37 1 0 0 0 0
68 69 1 0 0 0 0
37 2 1 0 0 0 0
2 3 2 0 0 0 0
58 57 1 0 0 0 0
3 4 1 0 0 0 0
52 53 1 0 0 0 0
4 5 1 0 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
40 41 1 0 0 0 0
78 76 1 0 0 0 0
45 46 1 0 0 0 0
76 74 1 0 0 0 0
74 72 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
70 78 1 0 0 0 0
70 69 1 0 0 0 0
72 73 1 0 0 0 0
6 25 1 0 0 0 0
25 13 1 0 0 0 0
13 11 1 0 0 0 0
11 8 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
25 26 1 0 0 0 0
23 21 1 0 0 0 0
9 10 1 0 0 0 0
66 67 1 0 0 0 0
78 79 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
23 24 1 0 0 0 0
35 36 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
67155 1 0 0 0 0
66154 1 6 0 0 0
60146 1 1 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
58145 1 6 0 0 0
62150 1 6 0 0 0
63151 1 0 0 0 0
64152 1 1 0 0 0
65153 1 0 0 0 0
79167 1 0 0 0 0
78166 1 1 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
70157 1 1 0 0 0
74162 1 1 0 0 0
75163 1 0 0 0 0
76164 1 6 0 0 0
77165 1 0 0 0 0
49137 1 6 0 0 0
54142 1 1 0 0 0
55143 1 0 0 0 0
56144 1 6 0 0 0
68156 1 1 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
51138 1 6 0 0 0
53141 1 0 0 0 0
24104 1 0 0 0 0
23103 1 1 0 0 0
17 95 1 1 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
15 94 1 1 0 0 0
19 99 1 6 0 0 0
20100 1 0 0 0 0
21101 1 1 0 0 0
22102 1 0 0 0 0
36116 1 0 0 0 0
35115 1 6 0 0 0
29107 1 6 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
27106 1 1 0 0 0
31111 1 6 0 0 0
32112 1 0 0 0 0
33113 1 6 0 0 0
34114 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
45131 1 1 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
39121 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
6 86 1 1 0 0 0
11 91 1 6 0 0 0
12 92 1 0 0 0 0
13 93 1 6 0 0 0
25105 1 6 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
8 87 1 1 0 0 0
10 90 1 0 0 0 0
M END
3D MOL for NP0039983 (mukurozioside II)
RDKit 3D
167172 0 0 0 0 0 0 0 0999 V2000
5.0169 -0.6907 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.1415 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 0.1974 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -0.5699 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.2512 -2.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -2.1614 -2.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8102 -3.3115 -1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -4.2612 -2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9581 -3.8304 -2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6522 -3.7708 -1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -4.6230 -3.8408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 -5.5955 -3.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -3.4021 -4.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1830 -2.6598 -5.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.7794 -6.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5286 -2.4781 -7.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.1366 -7.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3106 -3.8890 -9.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -2.1268 -8.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0388 -2.7896 -8.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 -1.2677 -6.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0167 -0.2212 -7.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.6698 -6.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3211 0.3162 -7.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -2.5867 -3.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7768 -3.4259 -3.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 -2.9557 -2.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1089 -1.6505 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -1.5186 -3.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8728 -0.3157 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -2.7774 -3.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1216 -3.5078 -4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -3.6875 -2.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0207 -3.1691 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.9834 -1.7083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9827 -4.0461 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 0.8612 -3.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9491 1.8708 -4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 3.2223 -3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 3.9291 -3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 3.4962 -4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 5.2893 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 5.2320 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 4.7095 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 4.0801 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4968 4.0135 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 2.6678 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 2.1496 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 2.3053 0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 3.6783 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 3.8966 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0440 5.4097 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 6.0428 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 3.1639 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1345 3.3667 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 1.6628 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 0.9854 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.4434 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6062 0.7094 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.0742 3.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7231 0.4965 4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.4518 3.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2250 -2.0797 4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.8441 2.5223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3583 -3.2653 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -1.0668 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4753 -1.5132 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 1.4672 1.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6600 0.0695 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -0.5770 2.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -1.9875 2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -2.6323 1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2093 -4.0965 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -2.4916 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5636 -3.0031 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 -1.0195 2.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3257 -0.9625 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -0.3606 3.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1132 -0.9411 4.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.1013 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -0.0773 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -1.5222 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 0.8285 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 0.1243 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -1.2851 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -1.6249 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -5.1666 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.5572 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -2.8535 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -3.4990 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -5.1241 -4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 -5.1083 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -3.7757 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -1.3023 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -3.8840 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -3.1987 -9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -4.5903 -8.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -4.4512 -9.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -1.4738 -9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -2.1123 -8.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.8693 -6.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.5383 -7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.1373 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -0.1504 -7.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.6876 -3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -2.9081 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.2578 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -0.4908 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.5667 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -0.0821 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7702 -2.4786 -4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -4.1808 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -4.6494 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -2.5288 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -4.9785 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -4.3972 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.0776 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.3626 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.4534 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 2.0242 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 3.6645 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 3.3041 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 2.5925 -5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 4.2816 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 5.9726 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 5.7327 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 6.2459 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 4.6407 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 3.9728 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 5.5542 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.7161 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 5.0161 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 3.5767 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 3.4080 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 1.9850 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 2.6378 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 1.9221 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 3.5408 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 5.6619 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 5.8300 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 5.7186 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 3.5632 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 3.1029 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 1.2105 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 0.9390 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.4502 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.5885 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 0.1756 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 0.0812 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3759 -1.8408 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -3.0119 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -1.6514 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -3.4633 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -1.2770 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -1.1759 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.7951 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -0.2358 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -2.1917 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -4.5802 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -4.6540 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -4.1747 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.0737 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -2.7587 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -0.4836 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -0.9711 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.7026 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.7060 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
21 19 1 0
19 17 1 0
17 16 1 0
16 15 1 0
15 23 1 0
15 14 1 0
17 18 1 0
19 20 1 0
21 22 1 0
74 75 1 0
76 77 1 0
64 65 1 0
66 64 1 0
64 62 1 0
62 60 1 0
60 59 1 0
59 58 1 0
58 66 1 0
35 33 1 0
33 31 1 0
31 29 1 0
29 28 1 0
28 27 1 0
27 35 1 0
27 26 1 0
29 30 1 0
31 32 1 0
33 34 1 0
49 68 1 0
48 47 1 0
68 56 1 0
47 45 1 0
56 54 1 0
45 44 1 0
54 51 1 0
44 43 1 0
51 50 1 0
43 42 1 0
50 49 1 0
42 40 1 0
40 39 2 0
54 55 1 0
39 38 1 0
56 57 1 0
38 37 1 0
68 69 1 0
37 2 1 0
2 3 2 0
58 57 1 0
3 4 1 0
52 53 1 0
4 5 1 0
60 61 1 0
2 1 1 0
62 63 1 0
40 41 1 0
78 76 1 0
45 46 1 0
76 74 1 0
74 72 1 0
72 71 1 0
71 70 1 0
70 78 1 0
70 69 1 0
72 73 1 0
6 25 1 0
25 13 1 0
13 11 1 0
11 8 1 0
8 7 1 0
7 6 1 0
11 12 1 0
13 14 1 0
25 26 1 0
23 21 1 0
9 10 1 0
66 67 1 0
78 79 1 0
51 52 1 0
49 48 1 0
23 24 1 0
35 36 1 0
8 9 1 0
6 5 1 0
67155 1 0
66154 1 6
60146 1 1
61147 1 0
61148 1 0
61149 1 0
58145 1 6
62150 1 6
63151 1 0
64152 1 1
65153 1 0
79167 1 0
78166 1 1
72158 1 6
73159 1 0
73160 1 0
73161 1 0
70157 1 1
74162 1 1
75163 1 0
76164 1 6
77165 1 0
49137 1 6
54142 1 1
55143 1 0
56144 1 6
68156 1 1
52139 1 0
52140 1 0
51138 1 6
53141 1 0
24104 1 0
23103 1 1
17 95 1 1
18 96 1 0
18 97 1 0
18 98 1 0
15 94 1 1
19 99 1 6
20100 1 0
21101 1 1
22102 1 0
36116 1 0
35115 1 6
29107 1 6
30108 1 0
30109 1 0
30110 1 0
27106 1 1
31111 1 6
32112 1 0
33113 1 6
34114 1 0
47135 1 0
47136 1 0
45131 1 1
44129 1 0
44130 1 0
43127 1 0
43128 1 0
42125 1 0
42126 1 0
39121 1 0
38119 1 0
38120 1 0
37117 1 0
37118 1 0
3 83 1 0
4 84 1 0
4 85 1 0
1 80 1 0
1 81 1 0
1 82 1 0
41122 1 0
41123 1 0
41124 1 0
46132 1 0
46133 1 0
46134 1 0
6 86 1 1
11 91 1 6
12 92 1 0
13 93 1 6
25105 1 6
9 88 1 0
9 89 1 0
8 87 1 1
10 90 1 0
M END
3D SDF for NP0039983 (mukurozioside II)
Mrv1652306212100153D
167172 0 0 0 0 999 V2000
5.0169 -0.6907 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.1415 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 0.1974 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -0.5699 -1.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2421 -1.2512 -2.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -2.1614 -2.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8102 -3.3115 -1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -4.2612 -2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9581 -3.8304 -2.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6522 -3.7708 -1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -4.6230 -3.8408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 -5.5955 -3.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -3.4021 -4.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1830 -2.6598 -5.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.7794 -6.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5286 -2.4781 -7.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.1366 -7.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3106 -3.8890 -9.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -2.1268 -8.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0388 -2.7896 -8.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 -1.2677 -6.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0167 -0.2212 -7.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.6698 -6.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3211 0.3162 -7.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -2.5867 -3.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7768 -3.4259 -3.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 -2.9557 -2.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1089 -1.6505 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -1.5186 -3.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8728 -0.3157 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -2.7774 -3.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1216 -3.5078 -4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -3.6875 -2.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0207 -3.1691 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.9834 -1.7083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9827 -4.0461 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 0.8612 -3.1648 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9491 1.8708 -4.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6246 3.2223 -3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 3.9291 -3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 3.4962 -4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 5.2893 -3.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6324 5.2320 -1.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5129 4.7095 -0.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6810 4.0801 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4968 4.0135 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 2.6678 0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2553 2.1496 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 2.3053 0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 3.6783 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 3.8966 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0440 5.4097 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0622 6.0428 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 3.1639 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1345 3.3667 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 1.6628 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 0.9854 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.4434 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6062 0.7094 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.0742 3.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7231 0.4965 4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.4518 3.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2250 -2.0797 4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.8441 2.5223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3583 -3.2653 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -1.0668 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4753 -1.5132 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 1.4672 1.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6600 0.0695 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -0.5770 2.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -1.9875 2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -2.6323 1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2093 -4.0965 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -2.4916 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5636 -3.0031 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 -1.0195 2.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3257 -0.9625 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -0.3606 3.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1132 -0.9411 4.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.1013 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -0.0773 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -1.5222 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 0.8285 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 0.1243 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -1.2851 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -1.6249 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -5.1666 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.5572 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -2.8535 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -3.4990 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -5.1241 -4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 -5.1083 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -3.7757 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -1.3023 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -3.8840 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -3.1987 -9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -4.5903 -8.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -4.4512 -9.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -1.4738 -9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -2.1123 -8.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.8693 -6.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.5383 -7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.1373 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -0.1504 -7.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.6876 -3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -2.9081 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.2578 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -0.4908 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.5667 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -0.0821 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7702 -2.4786 -4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -4.1808 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -4.6494 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -2.5288 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -4.9785 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -4.3972 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.0776 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.3626 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.4534 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 2.0242 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 3.6645 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 3.3041 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 2.5925 -5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 4.2816 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 5.9726 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 5.7327 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 6.2459 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 4.6407 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 3.9728 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 5.5542 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.7161 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 5.0161 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 3.5767 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 3.4080 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 1.9850 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 2.6378 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 1.9221 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 3.5408 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 5.6619 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 5.8300 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 5.7186 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 3.5632 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 3.1029 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 1.2105 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 0.9390 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.4502 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.5885 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 0.1756 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 0.0812 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3759 -1.8408 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -3.0119 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -1.6514 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -3.4633 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -1.2770 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -1.1759 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.7951 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -0.2358 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -2.1917 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -4.5802 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -4.6540 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -4.1747 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.0737 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -2.7587 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -0.4836 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -0.9711 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.7026 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.7060 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
15 23 1 0 0 0 0
15 14 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
64 65 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 59 1 0 0 0 0
59 58 1 0 0 0 0
58 66 1 0 0 0 0
35 33 1 0 0 0 0
33 31 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
27 35 1 0 0 0 0
27 26 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
49 68 1 0 0 0 0
48 47 1 0 0 0 0
68 56 1 0 0 0 0
47 45 1 0 0 0 0
56 54 1 0 0 0 0
45 44 1 0 0 0 0
54 51 1 0 0 0 0
44 43 1 0 0 0 0
51 50 1 0 0 0 0
43 42 1 0 0 0 0
50 49 1 0 0 0 0
42 40 1 0 0 0 0
40 39 2 0 0 0 0
54 55 1 0 0 0 0
39 38 1 0 0 0 0
56 57 1 0 0 0 0
38 37 1 0 0 0 0
68 69 1 0 0 0 0
37 2 1 0 0 0 0
2 3 2 0 0 0 0
58 57 1 0 0 0 0
3 4 1 0 0 0 0
52 53 1 0 0 0 0
4 5 1 0 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
40 41 1 0 0 0 0
78 76 1 0 0 0 0
45 46 1 0 0 0 0
76 74 1 0 0 0 0
74 72 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
70 78 1 0 0 0 0
70 69 1 0 0 0 0
72 73 1 0 0 0 0
6 25 1 0 0 0 0
25 13 1 0 0 0 0
13 11 1 0 0 0 0
11 8 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
25 26 1 0 0 0 0
23 21 1 0 0 0 0
9 10 1 0 0 0 0
66 67 1 0 0 0 0
78 79 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
23 24 1 0 0 0 0
35 36 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
67155 1 0 0 0 0
66154 1 6 0 0 0
60146 1 1 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
58145 1 6 0 0 0
62150 1 6 0 0 0
63151 1 0 0 0 0
64152 1 1 0 0 0
65153 1 0 0 0 0
79167 1 0 0 0 0
78166 1 1 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
70157 1 1 0 0 0
74162 1 1 0 0 0
75163 1 0 0 0 0
76164 1 6 0 0 0
77165 1 0 0 0 0
49137 1 6 0 0 0
54142 1 1 0 0 0
55143 1 0 0 0 0
56144 1 6 0 0 0
68156 1 1 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
51138 1 6 0 0 0
53141 1 0 0 0 0
24104 1 0 0 0 0
23103 1 1 0 0 0
17 95 1 1 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
15 94 1 1 0 0 0
19 99 1 6 0 0 0
20100 1 0 0 0 0
21101 1 1 0 0 0
22102 1 0 0 0 0
36116 1 0 0 0 0
35115 1 6 0 0 0
29107 1 6 0 0 0
30108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
27106 1 1 0 0 0
31111 1 6 0 0 0
32112 1 0 0 0 0
33113 1 6 0 0 0
34114 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
45131 1 1 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
39121 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
46134 1 0 0 0 0
6 86 1 1 0 0 0
11 91 1 6 0 0 0
12 92 1 0 0 0 0
13 93 1 6 0 0 0
25105 1 6 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
8 87 1 1 0 0 0
10 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039983
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H88O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,14,21-67H,8-9,11-13,15-18H2,1-7H3/b19-10+,20-14+/t21-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+/m0/s1
> <INCHI_KEY>
CEHGKENYDAWPIF-JBXHDGNZSA-N
> <FORMULA>
C51H88O28
> <MOLECULAR_WEIGHT>
1149.237
> <EXACT_MASS>
1148.546212194
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
114.16065633852806
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-{[(2E,6E,11S)-12-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.63
> <JCHEM_LOGP>
-3.228421841666669
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.09734962498723
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678111387693587
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054955569507
> <JCHEM_POLAR_SURFACE_AREA>
434.4400000000001
> <JCHEM_REFRACTIVITY>
264.29140000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-{[(2E,6E,11S)-12-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039983 (mukurozioside II)
RDKit 3D
167172 0 0 0 0 0 0 0 0999 V2000
5.0169 -0.6907 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.1415 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 0.1974 -2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -0.5699 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.2512 -2.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -2.1614 -2.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8102 -3.3115 -1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -4.2612 -2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9581 -3.8304 -2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6522 -3.7708 -1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -4.6230 -3.8408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2589 -5.5955 -3.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -3.4021 -4.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1830 -2.6598 -5.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.7794 -6.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5286 -2.4781 -7.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -3.1366 -7.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3106 -3.8890 -9.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -2.1268 -8.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0388 -2.7896 -8.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 -1.2677 -6.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0167 -0.2212 -7.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -0.6698 -6.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3211 0.3162 -7.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -2.5867 -3.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7768 -3.4259 -3.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 -2.9557 -2.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1089 -1.6505 -2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -1.5186 -3.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8728 -0.3157 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -2.7774 -3.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1216 -3.5078 -4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -3.6875 -2.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0207 -3.1691 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -3.9834 -1.7083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9827 -4.0461 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 0.8612 -3.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9491 1.8708 -4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 3.2223 -3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 3.9291 -3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 3.4962 -4.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 5.2893 -3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 5.2320 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 4.7095 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 4.0801 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4968 4.0135 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 2.6678 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 2.1496 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 2.3053 0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 3.6783 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 3.8966 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0440 5.4097 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 6.0428 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 3.1639 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1345 3.3667 0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 1.6628 1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3000 0.9854 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.4434 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6062 0.7094 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.0742 3.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7231 0.4965 4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.4518 3.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2250 -2.0797 4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.8441 2.5223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3583 -3.2653 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -1.0668 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4753 -1.5132 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 1.4672 1.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6600 0.0695 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -0.5770 2.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -1.9875 2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -2.6323 1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2093 -4.0965 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -2.4916 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5636 -3.0031 1.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 -1.0195 2.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3257 -0.9625 2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -0.3606 3.1952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1132 -0.9411 4.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.1013 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -0.0773 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -1.5222 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 0.8285 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 0.1243 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -1.2851 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 -1.6249 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -5.1666 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -4.5572 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -2.8535 -3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -3.4990 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -5.1241 -4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 -5.1083 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -3.7757 -5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -1.3023 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -3.8840 -7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 -3.1987 -9.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -4.5903 -8.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -4.4512 -9.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -1.4738 -9.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -2.1123 -8.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 -1.8693 -6.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 0.5383 -7.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.1373 -5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -0.1504 -7.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.6876 -3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -2.9081 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.2578 -4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 -0.4908 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.5667 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -0.0821 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7702 -2.4786 -4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7363 -4.1808 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 -4.6494 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -2.5288 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -4.9785 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -4.3972 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9739 0.0776 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.3626 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 1.4534 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 2.0242 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 3.6645 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 3.3041 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 2.5925 -5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 4.2816 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 5.9726 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 5.7327 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 6.2459 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 4.6407 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 3.9728 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 5.5542 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 4.7161 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 5.0161 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 3.5767 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 3.4080 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 1.9850 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 2.6378 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 1.9221 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 3.5408 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 5.6619 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 5.8300 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 5.7186 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 3.5632 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 3.1029 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 1.2105 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 0.9390 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.4502 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.5885 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6497 0.1756 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 0.0812 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3759 -1.8408 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -3.0119 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -1.6514 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -3.4633 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -1.2770 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 -1.1759 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 1.7951 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 -0.2358 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -2.1917 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -4.5802 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4073 -4.6540 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -4.1747 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.0737 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -2.7587 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -0.4836 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 -0.9711 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.7026 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -1.7060 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
21 19 1 0
19 17 1 0
17 16 1 0
16 15 1 0
15 23 1 0
15 14 1 0
17 18 1 0
19 20 1 0
21 22 1 0
74 75 1 0
76 77 1 0
64 65 1 0
66 64 1 0
64 62 1 0
62 60 1 0
60 59 1 0
59 58 1 0
58 66 1 0
35 33 1 0
33 31 1 0
31 29 1 0
29 28 1 0
28 27 1 0
27 35 1 0
27 26 1 0
29 30 1 0
31 32 1 0
33 34 1 0
49 68 1 0
48 47 1 0
68 56 1 0
47 45 1 0
56 54 1 0
45 44 1 0
54 51 1 0
44 43 1 0
51 50 1 0
43 42 1 0
50 49 1 0
42 40 1 0
40 39 2 0
54 55 1 0
39 38 1 0
56 57 1 0
38 37 1 0
68 69 1 0
37 2 1 0
2 3 2 0
58 57 1 0
3 4 1 0
52 53 1 0
4 5 1 0
60 61 1 0
2 1 1 0
62 63 1 0
40 41 1 0
78 76 1 0
45 46 1 0
76 74 1 0
74 72 1 0
72 71 1 0
71 70 1 0
70 78 1 0
70 69 1 0
72 73 1 0
6 25 1 0
25 13 1 0
13 11 1 0
11 8 1 0
8 7 1 0
7 6 1 0
11 12 1 0
13 14 1 0
25 26 1 0
23 21 1 0
9 10 1 0
66 67 1 0
78 79 1 0
51 52 1 0
49 48 1 0
23 24 1 0
35 36 1 0
8 9 1 0
6 5 1 0
67155 1 0
66154 1 6
60146 1 1
61147 1 0
61148 1 0
61149 1 0
58145 1 6
62150 1 6
63151 1 0
64152 1 1
65153 1 0
79167 1 0
78166 1 1
72158 1 6
73159 1 0
73160 1 0
73161 1 0
70157 1 1
74162 1 1
75163 1 0
76164 1 6
77165 1 0
49137 1 6
54142 1 1
55143 1 0
56144 1 6
68156 1 1
52139 1 0
52140 1 0
51138 1 6
53141 1 0
24104 1 0
23103 1 1
17 95 1 1
18 96 1 0
18 97 1 0
18 98 1 0
15 94 1 1
19 99 1 6
20100 1 0
21101 1 1
22102 1 0
36116 1 0
35115 1 6
29107 1 6
30108 1 0
30109 1 0
30110 1 0
27106 1 1
31111 1 6
32112 1 0
33113 1 6
34114 1 0
47135 1 0
47136 1 0
45131 1 1
44129 1 0
44130 1 0
43127 1 0
43128 1 0
42125 1 0
42126 1 0
39121 1 0
38119 1 0
38120 1 0
37117 1 0
37118 1 0
3 83 1 0
4 84 1 0
4 85 1 0
1 80 1 0
1 81 1 0
1 82 1 0
41122 1 0
41123 1 0
41124 1 0
46132 1 0
46133 1 0
46134 1 0
6 86 1 1
11 91 1 6
12 92 1 0
13 93 1 6
25105 1 6
9 88 1 0
9 89 1 0
8 87 1 1
10 90 1 0
M END
PDB for NP0039983 (mukurozioside II)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 5.017 -0.691 -1.215 0.00 0.00 C+0 HETATM 2 C UNK 0 4.375 0.142 -2.300 0.00 0.00 C+0 HETATM 3 C UNK 0 3.043 0.197 -2.505 0.00 0.00 C+0 HETATM 4 C UNK 0 1.956 -0.570 -1.813 0.00 0.00 C+0 HETATM 5 O UNK 0 1.242 -1.251 -2.841 0.00 0.00 O+0 HETATM 6 C UNK 0 0.265 -2.161 -2.347 0.00 0.00 C+0 HETATM 7 O UNK 0 0.810 -3.312 -1.700 0.00 0.00 O+0 HETATM 8 C UNK 0 1.502 -4.261 -2.537 0.00 0.00 C+0 HETATM 9 C UNK 0 2.958 -3.830 -2.762 0.00 0.00 C+0 HETATM 10 O UNK 0 3.652 -3.771 -1.511 0.00 0.00 O+0 HETATM 11 C UNK 0 0.760 -4.623 -3.841 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.259 -5.596 -3.542 0.00 0.00 O+0 HETATM 13 C UNK 0 0.128 -3.402 -4.538 0.00 0.00 C+0 HETATM 14 O UNK 0 1.183 -2.660 -5.157 0.00 0.00 O+0 HETATM 15 C UNK 0 0.752 -1.779 -6.184 0.00 0.00 C+0 HETATM 16 O UNK 0 0.529 -2.478 -7.415 0.00 0.00 O+0 HETATM 17 C UNK 0 1.708 -3.137 -7.909 0.00 0.00 C+0 HETATM 18 C UNK 0 1.311 -3.889 -9.175 0.00 0.00 C+0 HETATM 19 C UNK 0 2.831 -2.127 -8.189 0.00 0.00 C+0 HETATM 20 O UNK 0 4.039 -2.790 -8.572 0.00 0.00 O+0 HETATM 21 C UNK 0 3.097 -1.268 -6.946 0.00 0.00 C+0 HETATM 22 O UNK 0 4.017 -0.221 -7.309 0.00 0.00 O+0 HETATM 23 C UNK 0 1.797 -0.670 -6.405 0.00 0.00 C+0 HETATM 24 O UNK 0 1.321 0.316 -7.347 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.677 -2.587 -3.492 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.777 -3.426 -3.079 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.583 -2.956 -2.001 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.109 -1.651 -2.208 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.978 -1.519 -3.343 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.873 -0.316 -3.054 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.806 -2.777 -3.685 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.122 -3.508 -4.714 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.008 -3.688 -2.473 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.021 -3.169 -1.604 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.703 -3.983 -1.708 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.983 -4.046 -0.292 0.00 0.00 O+0 HETATM 37 C UNK 0 5.407 0.861 -3.165 0.00 0.00 C+0 HETATM 38 C UNK 0 4.949 1.871 -4.235 0.00 0.00 C+0 HETATM 39 C UNK 0 4.625 3.222 -3.654 0.00 0.00 C+0 HETATM 40 C UNK 0 3.480 3.929 -3.735 0.00 0.00 C+0 HETATM 41 C UNK 0 2.251 3.496 -4.489 0.00 0.00 C+0 HETATM 42 C UNK 0 3.374 5.289 -3.063 0.00 0.00 C+0 HETATM 43 C UNK 0 2.632 5.232 -1.722 0.00 0.00 C+0 HETATM 44 C UNK 0 3.513 4.710 -0.574 0.00 0.00 C+0 HETATM 45 C UNK 0 2.681 4.080 0.556 0.00 0.00 C+0 HETATM 46 C UNK 0 3.497 4.013 1.851 0.00 0.00 C+0 HETATM 47 C UNK 0 2.224 2.668 0.152 0.00 0.00 C+0 HETATM 48 O UNK 0 1.255 2.150 1.063 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.088 2.305 0.598 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.462 3.678 0.640 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.803 3.897 0.175 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.044 5.410 0.171 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.062 6.043 -0.654 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.804 3.164 1.078 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.135 3.367 0.606 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.459 1.663 1.103 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.300 0.985 2.055 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.483 0.443 1.475 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.606 0.709 2.325 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.504 0.074 3.609 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.723 0.497 4.423 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.430 -1.452 3.465 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.225 -2.080 4.734 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.287 -1.844 2.522 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.358 -3.265 2.321 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.355 -1.067 1.202 0.00 0.00 C+0 HETATM 67 O UNK 0 -5.475 -1.513 0.411 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.993 1.467 1.522 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.660 0.070 1.384 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.439 -0.577 2.635 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.680 -1.988 2.508 0.00 0.00 O+0 HETATM 72 C UNK 0 0.209 -2.632 1.583 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.209 -4.096 1.498 0.00 0.00 C+0 HETATM 74 C UNK 0 1.675 -2.492 2.017 0.00 0.00 C+0 HETATM 75 O UNK 0 2.564 -3.003 1.016 0.00 0.00 O+0 HETATM 76 C UNK 0 2.016 -1.020 2.278 0.00 0.00 C+0 HETATM 77 O UNK 0 3.326 -0.963 2.869 0.00 0.00 O+0 HETATM 78 C UNK 0 0.982 -0.361 3.195 0.00 0.00 C+0 HETATM 79 O UNK 0 1.113 -0.941 4.511 0.00 0.00 O+0 HETATM 80 H UNK 0 4.305 -1.101 -0.497 0.00 0.00 H+0 HETATM 81 H UNK 0 5.716 -0.077 -0.636 0.00 0.00 H+0 HETATM 82 H UNK 0 5.574 -1.522 -1.658 0.00 0.00 H+0 HETATM 83 H UNK 0 2.663 0.829 -3.302 0.00 0.00 H+0 HETATM 84 H UNK 0 1.279 0.124 -1.307 0.00 0.00 H+0 HETATM 85 H UNK 0 2.334 -1.285 -1.085 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.320 -1.625 -1.595 0.00 0.00 H+0 HETATM 87 H UNK 0 1.542 -5.167 -1.917 0.00 0.00 H+0 HETATM 88 H UNK 0 3.485 -4.557 -3.388 0.00 0.00 H+0 HETATM 89 H UNK 0 3.048 -2.853 -3.237 0.00 0.00 H+0 HETATM 90 H UNK 0 3.002 -3.499 -0.827 0.00 0.00 H+0 HETATM 91 H UNK 0 1.455 -5.124 -4.524 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.006 -5.108 -3.142 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.559 -3.776 -5.309 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.198 -1.302 -5.922 0.00 0.00 H+0 HETATM 95 H UNK 0 2.042 -3.884 -7.178 0.00 0.00 H+0 HETATM 96 H UNK 0 0.936 -3.199 -9.939 0.00 0.00 H+0 HETATM 97 H UNK 0 0.497 -4.590 -8.960 0.00 0.00 H+0 HETATM 98 H UNK 0 2.152 -4.451 -9.591 0.00 0.00 H+0 HETATM 99 H UNK 0 2.551 -1.474 -9.025 0.00 0.00 H+0 HETATM 100 H UNK 0 4.742 -2.112 -8.504 0.00 0.00 H+0 HETATM 101 H UNK 0 3.597 -1.869 -6.178 0.00 0.00 H+0 HETATM 102 H UNK 0 3.460 0.538 -7.579 0.00 0.00 H+0 HETATM 103 H UNK 0 2.005 -0.137 -5.472 0.00 0.00 H+0 HETATM 104 H UNK 0 0.742 -0.150 -7.981 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.079 -1.688 -3.969 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.959 -2.908 -1.103 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.347 -1.258 -4.202 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.507 -0.491 -2.180 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.264 0.567 -2.826 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.514 -0.082 -3.909 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.770 -2.479 -4.111 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.736 -4.181 -5.058 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.402 -4.649 -2.823 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.601 -2.529 -0.982 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.340 -4.979 -1.993 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.896 -4.397 -0.219 0.00 0.00 H+0 HETATM 117 H UNK 0 5.974 0.078 -3.686 0.00 0.00 H+0 HETATM 118 H UNK 0 6.124 1.363 -2.501 0.00 0.00 H+0 HETATM 119 H UNK 0 4.143 1.453 -4.842 0.00 0.00 H+0 HETATM 120 H UNK 0 5.787 2.024 -4.928 0.00 0.00 H+0 HETATM 121 H UNK 0 5.455 3.664 -3.100 0.00 0.00 H+0 HETATM 122 H UNK 0 1.426 3.304 -3.795 0.00 0.00 H+0 HETATM 123 H UNK 0 2.401 2.592 -5.083 0.00 0.00 H+0 HETATM 124 H UNK 0 1.939 4.282 -5.186 0.00 0.00 H+0 HETATM 125 H UNK 0 2.844 5.973 -3.739 0.00 0.00 H+0 HETATM 126 H UNK 0 4.367 5.733 -2.916 0.00 0.00 H+0 HETATM 127 H UNK 0 2.304 6.246 -1.460 0.00 0.00 H+0 HETATM 128 H UNK 0 1.717 4.641 -1.828 0.00 0.00 H+0 HETATM 129 H UNK 0 4.241 3.973 -0.931 0.00 0.00 H+0 HETATM 130 H UNK 0 4.097 5.554 -0.188 0.00 0.00 H+0 HETATM 131 H UNK 0 1.813 4.716 0.761 0.00 0.00 H+0 HETATM 132 H UNK 0 3.805 5.016 2.166 0.00 0.00 H+0 HETATM 133 H UNK 0 2.908 3.577 2.664 0.00 0.00 H+0 HETATM 134 H UNK 0 4.400 3.408 1.722 0.00 0.00 H+0 HETATM 135 H UNK 0 3.081 1.985 0.182 0.00 0.00 H+0 HETATM 136 H UNK 0 1.842 2.638 -0.874 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.155 1.922 -0.429 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.874 3.541 -0.861 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.033 5.662 -0.223 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.944 5.830 1.177 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.200 5.719 -0.329 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.752 3.563 2.099 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.738 3.103 1.329 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.608 1.210 0.113 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.727 0.939 0.528 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.616 0.450 4.133 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.770 1.589 4.497 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.650 0.176 3.934 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.697 0.081 5.435 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.376 -1.841 3.068 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.012 -3.012 4.522 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.330 -1.651 3.019 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.937 -3.463 1.457 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.454 -1.277 0.616 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.284 -1.176 0.845 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.857 1.795 2.561 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.178 -0.236 3.371 0.00 0.00 H+0 HETATM 158 H UNK 0 0.067 -2.192 0.593 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.139 -4.580 2.478 0.00 0.00 H+0 HETATM 160 H UNK 0 0.407 -4.654 0.787 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.256 -4.175 1.186 0.00 0.00 H+0 HETATM 162 H UNK 0 1.855 -3.074 2.929 0.00 0.00 H+0 HETATM 163 H UNK 0 3.462 -2.759 1.324 0.00 0.00 H+0 HETATM 164 H UNK 0 2.083 -0.484 1.325 0.00 0.00 H+0 HETATM 165 H UNK 0 3.180 -0.971 3.838 0.00 0.00 H+0 HETATM 166 H UNK 0 1.216 0.703 3.303 0.00 0.00 H+0 HETATM 167 H UNK 0 0.505 -1.706 4.553 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 37 3 1 CONECT 3 2 4 83 CONECT 4 3 5 84 85 CONECT 5 4 6 CONECT 6 25 7 5 86 CONECT 7 8 6 CONECT 8 11 7 9 87 CONECT 9 10 8 88 89 CONECT 10 9 90 CONECT 11 13 8 12 91 CONECT 12 11 92 CONECT 13 25 11 14 93 CONECT 14 15 13 CONECT 15 16 23 14 94 CONECT 16 17 15 CONECT 17 19 16 18 95 CONECT 18 17 96 97 98 CONECT 19 21 17 20 99 CONECT 20 19 100 CONECT 21 19 22 23 101 CONECT 22 21 102 CONECT 23 15 21 24 103 CONECT 24 23 104 CONECT 25 6 13 26 105 CONECT 26 27 25 CONECT 27 28 35 26 106 CONECT 28 29 27 CONECT 29 31 28 30 107 CONECT 30 29 108 109 110 CONECT 31 33 29 32 111 CONECT 32 31 112 CONECT 33 35 31 34 113 CONECT 34 33 114 CONECT 35 33 27 36 115 CONECT 36 35 116 CONECT 37 38 2 117 118 CONECT 38 39 37 119 120 CONECT 39 40 38 121 CONECT 40 42 39 41 CONECT 41 40 122 123 124 CONECT 42 43 40 125 126 CONECT 43 44 42 127 128 CONECT 44 45 43 129 130 CONECT 45 47 44 46 131 CONECT 46 45 132 133 134 CONECT 47 48 45 135 136 CONECT 48 47 49 CONECT 49 68 50 48 137 CONECT 50 51 49 CONECT 51 54 50 52 138 CONECT 52 53 51 139 140 CONECT 53 52 141 CONECT 54 56 51 55 142 CONECT 55 54 143 CONECT 56 68 54 57 144 CONECT 57 56 58 CONECT 58 59 66 57 145 CONECT 59 60 58 CONECT 60 62 59 61 146 CONECT 61 60 147 148 149 CONECT 62 64 60 63 150 CONECT 63 62 151 CONECT 64 65 66 62 152 CONECT 65 64 153 CONECT 66 64 58 67 154 CONECT 67 66 155 CONECT 68 49 56 69 156 CONECT 69 68 70 CONECT 70 71 78 69 157 CONECT 71 72 70 CONECT 72 74 71 73 158 CONECT 73 72 159 160 161 CONECT 74 75 76 72 162 CONECT 75 74 163 CONECT 76 77 78 74 164 CONECT 77 76 165 CONECT 78 76 70 79 166 CONECT 79 78 167 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 6 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 10 CONECT 91 11 CONECT 92 12 CONECT 93 13 CONECT 94 15 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 27 CONECT 107 29 CONECT 108 30 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 32 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 41 CONECT 123 41 CONECT 124 41 CONECT 125 42 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 49 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 58 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 61 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 70 CONECT 158 72 CONECT 159 73 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 76 CONECT 165 77 CONECT 166 78 CONECT 167 79 MASTER 0 0 0 0 0 0 0 0 167 0 344 0 END SMILES for NP0039983 (mukurozioside II)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0039983 (mukurozioside II)InChI=1S/C51H88O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,14,21-67H,8-9,11-13,15-18H2,1-7H3/b19-10+,20-14+/t21-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+/m0/s1 3D Structure for NP0039983 (mukurozioside II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H88O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1149.2370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1148.54621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-{[(2E,6E,11S)-12-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3-hydroxy-6-{[(2E,6E,11S)-12-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([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[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[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H88O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,14,21-67H,8-9,11-13,15-18H2,1-7H3/b19-10+,20-14+/t21-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CEHGKENYDAWPIF-JBXHDGNZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
