Showing NP-Card for periperoxide D (NP0037660)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:32:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | periperoxide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | periperoxide D is found in Periploca forrestii, Periploca forrestii Schltr., Periploca sepium and Periploca sepium Bge. . periperoxide D was first documented in 2008 (Feng, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037660 (periperoxide D)
Mrv1652306202122323D
186196 0 0 0 0 999 V2000
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M END
3D MOL for NP0037660 (periperoxide D)
RDKit 3D
186196 0 0 0 0 0 0 0 0999 V2000
1.4942 -6.3054 -4.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.6319 -3.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 -6.3835 -3.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4452 -7.3728 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -6.6249 -1.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0981 -7.6061 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -7.3083 1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8120 -8.4470 2.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0246 -9.8154 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -8.3072 3.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -6.9836 3.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4572 -6.5442 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -5.9954 3.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -4.8342 4.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1645 -3.9958 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -2.7528 5.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9239 -1.9702 4.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0037660 (periperoxide D)
Mrv1652306202122323D
186196 0 0 0 0 999 V2000
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0.9889 3.8068 -2.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 1.4745 -4.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1253 2.2703 -4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0597 0.4494 -5.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 -3.6727 -6.8043 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5450 -3.6627 -6.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -4.9190 -6.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -7.2308 -4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 -5.6494 -4.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 -6.5194 -5.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -6.9202 -4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 -7.9976 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 -8.0551 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -6.0513 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -7.2755 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -8.4735 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -10.5992 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 -9.8565 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -10.0554 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 -7.4195 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 -5.8431 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 -4.2642 4.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -4.5947 5.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6860 -3.7218 4.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -2.2015 6.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -0.5820 6.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 0.2501 3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 1.2493 5.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 -0.1876 5.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -1.3337 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.2423 5.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -1.9172 4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 0.1481 5.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 -0.6081 4.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 0.8875 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 2.7245 5.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 1.5731 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 1.5866 4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 3.2955 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 6.4590 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 5.5574 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 6.1737 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 8.4423 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 7.7748 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 7.6792 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 5.3106 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 6.1911 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 6.4845 4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6936 5.9472 4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 4.9280 5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 3.2412 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 4.3850 3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 4.1633 4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 2.5700 4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 2.0182 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 1.9254 6.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 2.7003 6.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 1.0234 6.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 -3.3506 6.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -3.3721 8.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -4.8656 8.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 -4.8604 8.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -5.9244 6.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -6.3891 3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0978 -5.0239 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -5.7198 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -2.9401 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 -3.3256 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 -3.6020 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -4.1353 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 -4.4535 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 -3.4625 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 -3.0436 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 -6.0095 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 -5.8517 -5.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -4.3307 -6.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 -3.9140 -5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 -2.1467 -7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -0.7483 -5.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 -2.3541 -5.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1967 -0.4076 -5.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9357 0.6965 -6.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 0.8373 -7.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 2.7196 -6.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 5.0727 -7.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 4.8011 -5.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 4.8882 -7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 3.4189 -4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 2.2078 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 1.7811 -3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 0.5931 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 1.9915 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 0.1314 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 0.0387 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 -0.3298 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 3.9712 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 3.6830 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 4.2132 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 6.0996 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 6.3042 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 6.3877 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 0.9645 -3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0592 3.0411 -3.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 2.7494 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 1.6071 -4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 -3.6846 -7.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 -3.6315 -5.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 -2.8035 -7.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -4.5767 -7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
72 73 1 0 0 0 0
69 70 1 0 0 0 0
11 47 1 0 0 0 0
47 48 1 0 0 0 0
48 7 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
11 10 1 6 0 0 0
7 6 1 0 0 0 0
48 49 1 0 0 0 0
18 19 1 0 0 0 0
70 71 1 0 0 0 0
71 74 1 0 0 0 0
74 76 1 0 0 0 0
76 78 1 0 0 0 0
78 69 1 0 0 0 0
74 75 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 60 1 0 0 0 0
60 82 1 0 0 0 0
36 37 1 0 0 0 0
25 24 1 0 0 0 0
38 37 1 0 0 0 0
34 36 1 0 0 0 0
24112 1 6 0 0 0
34 35 1 1 0 0 0
28 27 2 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
36 25 1 0 0 0 0
38 39 1 0 0 0 0
39 24 1 0 0 0 0
82 84 1 0 0 0 0
84 56 1 0 0 0 0
24 23 1 0 0 0 0
23 22 1 0 0 0 0
20 39 1 0 0 0 0
20 22 1 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
20 18 1 0 0 0 0
18 17 1 0 0 0 0
36128 1 6 0 0 0
71 72 1 0 0 0 0
20 21 1 6 0 0 0
62 63 1 0 0 0 0
39 40 1 1 0 0 0
28 34 1 0 0 0 0
63 64 1 0 0 0 0
64 67 1 0 0 0 0
67 79 1 0 0 0 0
79 81 1 0 0 0 0
81 62 1 0 0 0 0
28 29 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
32 30 1 0 0 0 0
30 29 1 0 0 0 0
5 4 1 0 0 0 0
30 31 1 0 0 0 0
4 3 1 0 0 0 0
25113 1 1 0 0 0
3 54 1 0 0 0 0
54 52 1 0 0 0 0
52 51 1 0 0 0 0
51 5 1 0 0 0 0
54 55 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
41 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
14 44 1 0 0 0 0
45 44 1 0 0 0 0
16 17 1 0 0 0 0
13 14 1 0 0 0 0
42 43 1 0 0 0 0
67 68 1 0 0 0 0
45 46 1 0 0 0 0
13 12 1 0 0 0 0
49 50 1 0 0 0 0
65 66 1 0 0 0 0
2 1 1 0 0 0 0
76 77 1 0 0 0 0
69 68 1 0 0 0 0
62 61 1 0 0 0 0
64 65 1 0 0 0 0
79 80 1 0 0 0 0
56 55 1 0 0 0 0
82 83 1 0 0 0 0
5 6 1 0 0 0 0
3 2 1 0 0 0 0
52 53 1 0 0 0 0
11 12 1 0 0 0 0
11 46 1 0 0 0 0
8 9 1 0 0 0 0
75174 1 0 0 0 0
69166 1 1 0 0 0
74173 1 6 0 0 0
71169 1 1 0 0 0
70167 1 0 0 0 0
70168 1 0 0 0 0
77176 1 0 0 0 0
77177 1 0 0 0 0
77178 1 0 0 0 0
76175 1 1 0 0 0
73170 1 0 0 0 0
73171 1 0 0 0 0
73172 1 0 0 0 0
62158 1 1 0 0 0
67165 1 1 0 0 0
64161 1 6 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
79179 1 1 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
66164 1 0 0 0 0
56152 1 1 0 0 0
60157 1 1 0 0 0
58155 1 6 0 0 0
59156 1 0 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
83184 1 0 0 0 0
83185 1 0 0 0 0
83186 1 0 0 0 0
82183 1 6 0 0 0
5 91 1 6 0 0 0
54151 1 1 0 0 0
3 88 1 6 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
53150 1 0 0 0 0
52147 1 6 0 0 0
7 92 1 6 0 0 0
48143 1 1 0 0 0
47141 1 0 0 0 0
47142 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
8 93 1 1 0 0 0
19104 1 0 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
18103 1 1 0 0 0
27116 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
37129 1 0 0 0 0
37130 1 0 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
21107 1 0 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
30119 1 6 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
31120 1 0 0 0 0
44140 1 1 0 0 0
16102 1 1 0 0 0
14 99 1 6 0 0 0
42136 1 6 0 0 0
43137 1 0 0 0 0
43138 1 0 0 0 0
43139 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
50144 1 0 0 0 0
50145 1 0 0 0 0
50146 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037660
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@](O[H])([C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]6([H])OO[C@]7(O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%11([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C%11([H])[H])[C@@]([H])(OC([H])([H])[H])C%10([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])[C@]([H])(OC([H])([H])[H])C7([H])[H])C([H])([H])O[C@]6([H])C5([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H102O22/c1-30-53(65)43(67-10)24-50(72-30)80-56-33(4)74-51(25-44(56)68-11)78-54-31(2)73-48(23-42(54)64)79-55-32(3)75-52(26-45(55)69-12)81-57-35(6)82-61(28-47(57)70-13)29-71-46-27-49(76-34(5)58(46)83-84-61)77-36(7)62(66)21-18-41-39-15-14-37-22-38(63)16-19-59(37,8)40(39)17-20-60(41,62)9/h14,30-36,38-58,63-66H,15-29H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,38+,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1
> <INCHI_KEY>
QQCQUZGXPCJXCH-PHCVUXFRSA-N
> <FORMULA>
C62H102O22
> <MOLECULAR_WEIGHT>
1199.476
> <EXACT_MASS>
1198.686274924
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
129.8843187109752
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-[(2S,4R,5R,5'aR,6R,7'R,9'R,9'aR)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]-7'-yloxy]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
6.971277521333333
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.530722340102738
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975120388721567
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3941341155566103
> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999992
> <JCHEM_REFRACTIVITY>
295.21119999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-[(2S,4R,5R,5'aR,6R,7'R,9'R,9'aR)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]-7'-yloxy]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037660 (periperoxide D)
RDKit 3D
186196 0 0 0 0 0 0 0 0999 V2000
1.4942 -6.3054 -4.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5578 -5.6319 -3.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 -6.3835 -3.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4452 -7.3728 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 -6.6249 -1.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0981 -7.6061 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -7.3083 1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8120 -8.4470 2.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0246 -9.8154 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -8.3072 3.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -6.9836 3.6212 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4572 -6.5442 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -5.9954 3.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -4.8342 4.6702 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1645 -3.9958 5.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -2.7528 5.7806 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9239 -1.9702 4.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -0.6069 5.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9337 0.2262 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4377 -0.1565 4.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6952 -0.4779 3.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -0.9856 4.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -0.0967 4.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 1.1484 3.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3292 2.4242 3.9986 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6960 2.1715 3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 3.4236 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 4.6521 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 5.8562 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 6.7189 1.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8564 7.9009 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 7.1015 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 5.8617 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 4.9128 3.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3212 5.6005 4.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 3.5620 3.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8886 3.7061 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 2.3733 3.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 1.3150 4.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8782 1.7639 6.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 -3.1205 6.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -3.9439 6.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0037660 (periperoxide D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.494 -6.305 -4.502 0.00 0.00 C+0 HETATM 2 O UNK 0 0.558 -5.632 -3.670 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.649 -6.383 -3.456 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.445 -7.373 -2.309 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.184 -6.625 -1.002 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.098 -7.606 0.032 0.00 0.00 O+0 HETATM 7 C UNK 0 0.847 -7.308 1.071 0.00 0.00 C+0 HETATM 8 C UNK 0 0.812 -8.447 2.104 0.00 0.00 C+0 HETATM 9 C UNK 0 1.025 -9.815 1.459 0.00 0.00 C+0 HETATM 10 O UNK 0 1.823 -8.307 3.104 0.00 0.00 O+0 HETATM 11 C UNK 0 2.074 -6.984 3.621 0.00 0.00 C+0 HETATM 12 C UNK 0 3.457 -6.544 3.050 0.00 0.00 C+0 HETATM 13 O UNK 0 4.403 -5.995 3.979 0.00 0.00 O+0 HETATM 14 C UNK 0 3.937 -4.834 4.670 0.00 0.00 C+0 HETATM 15 C UNK 0 5.165 -3.996 5.014 0.00 0.00 C+0 HETATM 16 C UNK 0 4.741 -2.753 5.781 0.00 0.00 C+0 HETATM 17 O UNK 0 3.924 -1.970 4.913 0.00 0.00 O+0 HETATM 18 C UNK 0 3.690 -0.607 5.332 0.00 0.00 C+0 HETATM 19 C UNK 0 4.934 0.226 5.021 0.00 0.00 C+0 HETATM 20 C UNK 0 2.438 -0.157 4.517 0.00 0.00 C+0 HETATM 21 O UNK 0 2.695 -0.478 3.131 0.00 0.00 O+0 HETATM 22 C UNK 0 1.182 -0.986 4.921 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.045 -0.097 4.653 0.00 0.00 C+0 HETATM 24 C UNK 0 0.523 1.148 3.982 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.329 2.424 3.999 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.696 2.172 3.342 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.429 3.424 2.977 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.882 4.652 2.953 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.729 5.856 2.596 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.080 6.719 1.514 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.856 7.901 1.331 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.655 7.101 1.900 0.00 0.00 C+0 HETATM 33 C UNK 0 0.190 5.862 2.187 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.401 4.913 3.271 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.321 5.601 4.654 0.00 0.00 C+0 HETATM 36 C UNK 0 0.420 3.562 3.251 0.00 0.00 C+0 HETATM 37 C UNK 0 1.889 3.706 3.724 0.00 0.00 C+0 HETATM 38 C UNK 0 2.657 2.373 3.768 0.00 0.00 C+0 HETATM 39 C UNK 0 1.927 1.315 4.620 0.00 0.00 C+0 HETATM 40 C UNK 0 1.878 1.764 6.102 0.00 0.00 C+0 HETATM 41 O UNK 0 4.073 -3.120 6.982 0.00 0.00 O+0 HETATM 42 C UNK 0 2.919 -3.944 6.785 0.00 0.00 C+0 HETATM 43 C UNK 0 2.371 -4.287 8.168 0.00 0.00 C+0 HETATM 44 C UNK 0 3.204 -5.216 5.964 0.00 0.00 C+0 HETATM 45 O UNK 0 1.938 -5.823 5.669 0.00 0.00 O+0 HETATM 46 O UNK 0 2.209 -7.124 5.057 0.00 0.00 O+0 HETATM 47 C UNK 0 0.907 -6.031 3.276 0.00 0.00 C+0 HETATM 48 C UNK 0 0.560 -5.971 1.789 0.00 0.00 C+0 HETATM 49 O UNK 0 1.338 -4.942 1.147 0.00 0.00 O+0 HETATM 50 C UNK 0 0.781 -3.639 1.281 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.282 -5.762 -0.710 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.484 -4.765 -1.720 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.634 -3.876 -1.251 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.798 -5.420 -3.079 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.036 -4.387 -4.040 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.479 -4.843 -5.312 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.577 -3.923 -5.836 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.069 -2.504 -6.085 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.625 -1.638 -5.088 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.531 -2.413 -6.104 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.115 -1.253 -6.846 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.845 -0.110 -6.035 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.138 0.923 -6.909 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.402 2.355 -6.436 0.00 0.00 C+0 HETATM 65 O UNK 0 0.701 3.156 -6.886 0.00 0.00 O+0 HETATM 66 C UNK 0 0.529 4.550 -6.682 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.631 2.393 -4.910 0.00 0.00 C+0 HETATM 68 O UNK 0 0.557 1.893 -4.265 0.00 0.00 O+0 HETATM 69 C UNK 0 0.746 2.404 -2.945 0.00 0.00 C+0 HETATM 70 C UNK 0 1.943 1.670 -2.349 0.00 0.00 C+0 HETATM 71 C UNK 0 2.268 2.216 -0.965 0.00 0.00 C+0 HETATM 72 O UNK 0 3.486 1.675 -0.429 0.00 0.00 O+0 HETATM 73 C UNK 0 3.378 0.305 -0.059 0.00 0.00 C+0 HETATM 74 C UNK 0 2.448 3.740 -1.038 0.00 0.00 C+0 HETATM 75 O UNK 0 2.648 4.250 0.282 0.00 0.00 O+0 HETATM 76 C UNK 0 1.217 4.374 -1.696 0.00 0.00 C+0 HETATM 77 C UNK 0 1.388 5.878 -1.876 0.00 0.00 C+0 HETATM 78 O UNK 0 0.989 3.807 -2.990 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.829 1.474 -4.557 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.125 2.270 -4.456 0.00 0.00 C+0 HETATM 81 O UNK 0 -2.060 0.449 -5.542 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.980 -3.673 -6.804 0.00 0.00 C+0 HETATM 83 C UNK 0 0.545 -3.663 -6.858 0.00 0.00 C+0 HETATM 84 O UNK 0 -1.383 -4.919 -6.218 0.00 0.00 O+0 HETATM 85 H UNK 0 1.840 -7.231 -4.035 0.00 0.00 H+0 HETATM 86 H UNK 0 2.357 -5.649 -4.644 0.00 0.00 H+0 HETATM 87 H UNK 0 1.057 -6.519 -5.482 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.908 -6.920 -4.376 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.342 -7.998 -2.204 0.00 0.00 H+0 HETATM 90 H UNK 0 0.389 -8.055 -2.506 0.00 0.00 H+0 HETATM 91 H UNK 0 0.747 -6.051 -1.076 0.00 0.00 H+0 HETATM 92 H UNK 0 1.844 -7.276 0.612 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.166 -8.473 2.602 0.00 0.00 H+0 HETATM 94 H UNK 0 1.042 -10.599 2.224 0.00 0.00 H+0 HETATM 95 H UNK 0 1.992 -9.857 0.946 0.00 0.00 H+0 HETATM 96 H UNK 0 0.235 -10.055 0.741 0.00 0.00 H+0 HETATM 97 H UNK 0 3.959 -7.420 2.619 0.00 0.00 H+0 HETATM 98 H UNK 0 3.354 -5.843 2.217 0.00 0.00 H+0 HETATM 99 H UNK 0 3.280 -4.264 4.001 0.00 0.00 H+0 HETATM 100 H UNK 0 5.864 -4.595 5.611 0.00 0.00 H+0 HETATM 101 H UNK 0 5.686 -3.722 4.088 0.00 0.00 H+0 HETATM 102 H UNK 0 5.642 -2.201 6.061 0.00 0.00 H+0 HETATM 103 H UNK 0 3.477 -0.582 6.407 0.00 0.00 H+0 HETATM 104 H UNK 0 5.137 0.250 3.945 0.00 0.00 H+0 HETATM 105 H UNK 0 4.834 1.249 5.388 0.00 0.00 H+0 HETATM 106 H UNK 0 5.829 -0.188 5.493 0.00 0.00 H+0 HETATM 107 H UNK 0 3.170 -1.334 3.159 0.00 0.00 H+0 HETATM 108 H UNK 0 1.196 -1.242 5.986 0.00 0.00 H+0 HETATM 109 H UNK 0 1.108 -1.917 4.350 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.550 0.148 5.594 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.771 -0.608 4.012 0.00 0.00 H+0 HETATM 112 H UNK 0 0.654 0.888 2.919 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.510 2.724 5.037 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.581 1.573 2.429 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.320 1.587 4.028 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.481 3.296 2.728 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.907 6.459 3.496 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.729 5.557 2.255 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.076 6.174 0.562 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.410 8.442 0.658 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.664 7.775 2.766 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.197 7.679 1.087 0.00 0.00 H+0 HETATM 123 H UNK 0 0.300 5.311 1.245 0.00 0.00 H+0 HETATM 124 H UNK 0 1.196 6.191 2.474 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.965 6.484 4.718 0.00 0.00 H+0 HETATM 126 H UNK 0 0.694 5.947 4.875 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.630 4.928 5.461 0.00 0.00 H+0 HETATM 128 H UNK 0 0.482 3.241 2.197 0.00 0.00 H+0 HETATM 129 H UNK 0 2.429 4.385 3.056 0.00 0.00 H+0 HETATM 130 H UNK 0 1.932 4.163 4.717 0.00 0.00 H+0 HETATM 131 H UNK 0 3.660 2.570 4.156 0.00 0.00 H+0 HETATM 132 H UNK 0 2.789 2.018 2.739 0.00 0.00 H+0 HETATM 133 H UNK 0 2.888 1.925 6.493 0.00 0.00 H+0 HETATM 134 H UNK 0 1.333 2.700 6.244 0.00 0.00 H+0 HETATM 135 H UNK 0 1.398 1.023 6.749 0.00 0.00 H+0 HETATM 136 H UNK 0 2.151 -3.351 6.276 0.00 0.00 H+0 HETATM 137 H UNK 0 2.169 -3.372 8.735 0.00 0.00 H+0 HETATM 138 H UNK 0 1.444 -4.866 8.105 0.00 0.00 H+0 HETATM 139 H UNK 0 3.104 -4.860 8.746 0.00 0.00 H+0 HETATM 140 H UNK 0 3.808 -5.924 6.545 0.00 0.00 H+0 HETATM 141 H UNK 0 0.019 -6.389 3.816 0.00 0.00 H+0 HETATM 142 H UNK 0 1.098 -5.024 3.657 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.503 -5.720 1.692 0.00 0.00 H+0 HETATM 144 H UNK 0 1.416 -2.940 0.729 0.00 0.00 H+0 HETATM 145 H UNK 0 0.756 -3.326 2.327 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.225 -3.602 0.857 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.587 -4.135 -1.789 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.559 -4.454 -1.154 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.419 -3.462 -0.260 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.809 -3.044 -1.939 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.719 -6.010 -2.969 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.901 -5.852 -5.228 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.930 -4.331 -6.792 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.424 -3.914 -5.140 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.475 -2.147 -7.040 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.262 -0.748 -5.284 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.139 -2.354 -5.080 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.197 -0.408 -5.200 0.00 0.00 H+0 HETATM 159 H UNK 0 0.936 0.697 -6.942 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.467 0.837 -7.953 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.307 2.720 -6.940 0.00 0.00 H+0 HETATM 162 H UNK 0 1.329 5.073 -7.213 0.00 0.00 H+0 HETATM 163 H UNK 0 0.608 4.801 -5.622 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.432 4.888 -7.083 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.816 3.419 -4.577 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.153 2.208 -2.346 0.00 0.00 H+0 HETATM 167 H UNK 0 2.819 1.781 -3.002 0.00 0.00 H+0 HETATM 168 H UNK 0 1.742 0.593 -2.316 0.00 0.00 H+0 HETATM 169 H UNK 0 1.456 1.992 -0.259 0.00 0.00 H+0 HETATM 170 H UNK 0 2.487 0.131 0.550 0.00 0.00 H+0 HETATM 171 H UNK 0 4.263 0.039 0.526 0.00 0.00 H+0 HETATM 172 H UNK 0 3.354 -0.330 -0.949 0.00 0.00 H+0 HETATM 173 H UNK 0 3.352 3.971 -1.616 0.00 0.00 H+0 HETATM 174 H UNK 0 3.347 3.683 0.666 0.00 0.00 H+0 HETATM 175 H UNK 0 0.327 4.213 -1.073 0.00 0.00 H+0 HETATM 176 H UNK 0 2.245 6.100 -2.522 0.00 0.00 H+0 HETATM 177 H UNK 0 0.507 6.304 -2.369 0.00 0.00 H+0 HETATM 178 H UNK 0 1.529 6.388 -0.918 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.658 0.965 -3.602 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.059 3.041 -3.682 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.369 2.749 -5.411 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.963 1.607 -4.215 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.336 -3.685 -7.843 0.00 0.00 H+0 HETATM 184 H UNK 0 0.967 -3.632 -5.848 0.00 0.00 H+0 HETATM 185 H UNK 0 0.926 -2.804 -7.418 0.00 0.00 H+0 HETATM 186 H UNK 0 0.919 -4.577 -7.331 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 4 54 2 88 CONECT 4 5 3 89 90 CONECT 5 4 51 6 91 CONECT 6 7 5 CONECT 7 48 8 6 92 CONECT 8 7 10 9 93 CONECT 9 8 94 95 96 CONECT 10 8 11 CONECT 11 47 10 12 46 CONECT 12 13 11 97 98 CONECT 13 14 12 CONECT 14 15 44 13 99 CONECT 15 16 14 100 101 CONECT 16 41 15 17 102 CONECT 17 18 16 CONECT 18 19 20 17 103 CONECT 19 18 104 105 106 CONECT 20 39 22 18 21 CONECT 21 20 107 CONECT 22 23 20 108 109 CONECT 23 24 22 110 111 CONECT 24 25 112 39 23 CONECT 25 24 26 36 113 CONECT 26 27 25 114 115 CONECT 27 28 26 116 CONECT 28 27 34 29 CONECT 29 28 30 117 118 CONECT 30 32 29 31 119 CONECT 31 30 120 CONECT 32 33 30 121 122 CONECT 33 34 32 123 124 CONECT 34 36 35 28 33 CONECT 35 34 125 126 127 CONECT 36 37 34 25 128 CONECT 37 36 38 129 130 CONECT 38 37 39 131 132 CONECT 39 38 24 20 40 CONECT 40 39 133 134 135 CONECT 41 42 16 CONECT 42 44 41 43 136 CONECT 43 42 137 138 139 CONECT 44 42 14 45 140 CONECT 45 44 46 CONECT 46 45 11 CONECT 47 11 48 141 142 CONECT 48 47 7 49 143 CONECT 49 48 50 CONECT 50 49 144 145 146 CONECT 51 52 5 CONECT 52 54 51 53 147 CONECT 53 52 148 149 150 CONECT 54 3 52 55 151 CONECT 55 54 56 CONECT 56 57 84 55 152 CONECT 57 56 58 153 154 CONECT 58 57 60 59 155 CONECT 59 58 156 CONECT 60 58 82 61 157 CONECT 61 60 62 CONECT 62 63 81 61 158 CONECT 63 62 64 159 160 CONECT 64 63 67 65 161 CONECT 65 66 64 CONECT 66 65 162 163 164 CONECT 67 64 79 68 165 CONECT 68 67 69 CONECT 69 70 78 68 166 CONECT 70 69 71 167 168 CONECT 71 70 74 72 169 CONECT 72 73 71 CONECT 73 72 170 171 172 CONECT 74 71 76 75 173 CONECT 75 74 174 CONECT 76 74 78 77 175 CONECT 77 76 176 177 178 CONECT 78 76 69 CONECT 79 67 81 80 179 CONECT 80 79 180 181 182 CONECT 81 79 62 CONECT 82 60 84 83 183 CONECT 83 82 184 185 186 CONECT 84 82 56 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 7 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 9 CONECT 97 12 CONECT 98 12 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 18 CONECT 104 19 CONECT 105 19 CONECT 106 19 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 35 CONECT 126 35 CONECT 127 35 CONECT 128 36 CONECT 129 37 CONECT 130 37 CONECT 131 38 CONECT 132 38 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 42 CONECT 137 43 CONECT 138 43 CONECT 139 43 CONECT 140 44 CONECT 141 47 CONECT 142 47 CONECT 143 48 CONECT 144 50 CONECT 145 50 CONECT 146 50 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 53 CONECT 151 54 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 64 CONECT 162 66 CONECT 163 66 CONECT 164 66 CONECT 165 67 CONECT 166 69 CONECT 167 70 CONECT 168 70 CONECT 169 71 CONECT 170 73 CONECT 171 73 CONECT 172 73 CONECT 173 74 CONECT 174 75 CONECT 175 76 CONECT 176 77 CONECT 177 77 CONECT 178 77 CONECT 179 79 CONECT 180 80 CONECT 181 80 CONECT 182 80 CONECT 183 82 CONECT 184 83 CONECT 185 83 CONECT 186 83 MASTER 0 0 0 0 0 0 0 0 186 0 392 0 END SMILES for NP0037660 (periperoxide D)[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@](O[H])([C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]6([H])OO[C@]7(O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%11([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C%11([H])[H])[C@@]([H])(OC([H])([H])[H])C%10([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])[C@]([H])(OC([H])([H])[H])C7([H])[H])C([H])([H])O[C@]6([H])C5([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0037660 (periperoxide D)InChI=1S/C62H102O22/c1-30-53(65)43(67-10)24-50(72-30)80-56-33(4)74-51(25-44(56)68-11)78-54-31(2)73-48(23-42(54)64)79-55-32(3)75-52(26-45(55)69-12)81-57-35(6)82-61(28-47(57)70-13)29-71-46-27-49(76-34(5)58(46)83-84-61)77-36(7)62(66)21-18-41-39-15-14-37-22-38(63)16-19-59(37,8)40(39)17-20-60(41,62)9/h14,30-36,38-58,63-66H,15-29H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,38+,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1 3D Structure for NP0037660 (periperoxide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H102O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.4760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.68627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-[(2S,4R,5R,5'aR,6R,7'R,9'R,9'aR)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]-7'-yloxy]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-[(2S,4R,5R,5'aR,6R,7'R,9'R,9'aR)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]-7'-yloxy]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@](O[H])([C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]6([H])OO[C@]7(O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]%11([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C%11([H])[H])[C@@]([H])(OC([H])([H])[H])C%10([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]([H])(OC([H])([H])[H])C8([H])[H])[C@]([H])(OC([H])([H])[H])C7([H])[H])C([H])([H])O[C@]6([H])C5([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H102O22/c1-30-53(65)43(67-10)24-50(72-30)80-56-33(4)74-51(25-44(56)68-11)78-54-31(2)73-48(23-42(54)64)79-55-32(3)75-52(26-45(55)69-12)81-57-35(6)82-61(28-47(57)70-13)29-71-46-27-49(76-34(5)58(46)83-84-61)77-36(7)62(66)21-18-41-39-15-14-37-22-38(63)16-19-59(37,8)40(39)17-20-60(41,62)9/h14,30-36,38-58,63-66H,15-29H2,1-13H3/t30-,31-,32-,33-,34-,35-,36+,38+,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QQCQUZGXPCJXCH-PHCVUXFRSA-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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