Showing NP-Card for Hypsiziprenol-A13 (NP0001824)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001824 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-A13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-A13 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-trien-3,11,15,19,23,27,31,35,39,43,47-undecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001824 (Hypsiziprenol-A13)
Mrv1652307012117063D
202201 0 0 0 0 999 V2000
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76202 1 0 0 0 0
M END
3D MOL for NP0001824 (Hypsiziprenol-A13)
RDKit 3D
202201 0 0 0 0 0 0 0 0999 V2000
13.0870 5.6600 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2103 4.4623 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3555 3.2364 -0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4799 3.3766 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1296 3.0027 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6129 2.0595 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7815 0.7603 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0657 -0.3126 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1997 -0.9704 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2577 -0.6514 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -1.9721 -2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8319 -3.3094 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0728 -3.9480 -0.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6806 -3.4822 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7463 -5.3906 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6791 -3.4450 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0239 -3.1917 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6384 -2.6788 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -3.5307 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6360 -3.9871 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3494 -4.6812 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2346 -2.7323 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2337 -1.4845 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0659 -0.5879 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 -0.1008 1.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4469 -1.1733 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2042 0.3206 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 1.1268 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 1.7114 2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 3.0037 2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 3.3044 2.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3588 2.9542 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 4.7928 2.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 3.1428 3.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 1.9181 4.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 0.8480 3.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 1.3503 3.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3986 1.9237 4.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 0.0358 3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 1.9498 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 1.0822 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 0.3293 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -0.6575 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.4543 -1.7264 -0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 -1.2208 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -0.1383 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0932 -1.0833 -3.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5346 -1.7440 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1299 1.0985 -2.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3423 2.1555 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1300 1.9243 -0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7058 0.8553 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 3.1521 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6314 1.8998 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4247 1.6715 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8934 1.7304 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6050 0.8114 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0
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-19.2721 0.4152 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5588 1.1311 3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7387 0.7224 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9817 6.5516 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0914 5.7265 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1975 4.3945 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5726 4.4430 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4477 3.0934 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 2.8228 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8460 3.8283 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6782 1.9779 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4881 2.2259 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5640 0.8856 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7887 0.5377 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2784 -0.5346 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7816 0.3136 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8867 -0.5679 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0583 -1.4441 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6805 -2.0114 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3749 -1.5319 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8049 -3.2463 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3130 -3.8647 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4841 -5.2164 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1663 -4.5896 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0896 -3.8948 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7214 -3.8508 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6126 -2.3760 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 -5.6742 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1305 -4.3030 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6164 -2.5961 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6271 -2.4043 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 -4.1187 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3632 -2.2584 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6859 -1.7535 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0016 -5.0320 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2497 -3.3165 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5999 -4.0208 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1594 -4.7653 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3402 -2.4925 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -3.4447 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1217 -0.8234 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3946 -1.6202 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 -1.0601 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2269 0.2990 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 -2.1300 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4307 -0.8511 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 -1.3231 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 0.2250 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 0.8007 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 1.9067 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 1.8440 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 0.9323 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 3.7093 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 3.4615 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 3.7219 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 2.9900 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 1.9292 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 4.9801 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 3.8107 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 3.7708 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 1.3495 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 2.1466 5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 0.0231 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.4326 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.5806 5.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 1.6489 4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 3.0506 4.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -0.6147 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 2.8385 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 2.3553 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 1.7209 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 0.3717 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 1.2028 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.0192 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5048 -0.6487 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -2.8008 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 -3.1253 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 -3.4551 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 0.1457 -2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 1
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 1
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 1
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 1
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 6
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 6
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 1
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 6
50 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 6
56 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 1
62 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 6
68 71 1 0
71 72 1 0
72 73 1 0
73 74 2 3
74 75 1 0
74 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
4 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
8 88 1 0
10 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
15 98 1 0
15 99 1 0
15100 1 0
16101 1 0
17102 1 0
17103 1 0
18104 1 0
18105 1 0
19106 1 0
19107 1 0
21108 1 0
21109 1 0
21110 1 0
22111 1 0
23112 1 0
23113 1 0
24114 1 0
24115 1 0
25116 1 0
25117 1 0
27118 1 0
27119 1 0
27120 1 0
28121 1 0
29122 1 0
29123 1 0
30124 1 0
30125 1 0
31126 1 0
31127 1 0
33128 1 0
33129 1 0
33130 1 0
34131 1 0
35132 1 0
35133 1 0
36134 1 0
36135 1 0
37136 1 0
37137 1 0
39138 1 0
39139 1 0
39140 1 0
40141 1 0
41142 1 0
41143 1 0
42144 1 0
42145 1 0
43146 1 0
43147 1 0
45148 1 0
45149 1 0
45150 1 0
46151 1 0
47152 1 0
47153 1 0
48154 1 0
48155 1 0
49156 1 0
49157 1 0
51158 1 0
51159 1 0
51160 1 0
52161 1 0
53162 1 0
53163 1 0
54164 1 0
54165 1 0
55166 1 0
55167 1 0
57168 1 0
57169 1 0
57170 1 0
58171 1 0
59172 1 0
59173 1 0
60174 1 0
60175 1 0
61176 1 0
61177 1 0
63178 1 0
63179 1 0
63180 1 0
64181 1 0
65182 1 0
65183 1 0
66184 1 0
66185 1 0
67186 1 0
67187 1 0
69188 1 0
69189 1 0
69190 1 0
70191 1 0
71192 1 0
71193 1 0
72194 1 0
72195 1 0
73196 1 0
75197 1 0
75198 1 0
75199 1 0
76200 1 0
76201 1 0
76202 1 0
M END
3D SDF for NP0001824 (Hypsiziprenol-A13)
Mrv1652307012117063D
202201 0 0 0 0 999 V2000
13.0870 5.6600 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2103 4.4623 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3555 3.2364 -0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4799 3.3766 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1296 3.0027 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6129 2.0595 -1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7815 0.7603 -0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0657 -0.3126 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1997 -0.9704 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2577 -0.6514 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 -1.9721 -2.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8319 -3.3094 -2.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8958 -4.2245 -1.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0728 -3.9480 -0.3589 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6806 -3.4822 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7463 -5.3906 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6791 -3.4450 -0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0239 -3.1917 0.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6384 -2.6788 0.6356 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5693 -3.5307 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6360 -3.9871 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3494 -4.6812 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2346 -2.7323 0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2337 -1.4845 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0659 -0.5879 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8698 -0.1008 1.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4469 -1.1733 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2042 0.3206 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 1.1268 1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8702 1.7114 2.5146 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2172 3.0037 2.6254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7996 3.3044 2.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3588 2.9542 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 4.7928 2.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 3.1428 3.4649 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5621 1.9181 4.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7095 0.8480 3.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2983 1.3503 3.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3986 1.9237 4.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 0.0358 3.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 1.9498 1.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1203 1.0822 0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1270 0.0238 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2685 -1.2255 -1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.2844 -2.2503 -2.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0932 -1.0833 -3.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5346 -1.7440 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7907 -0.4850 -4.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3463 -0.1037 -2.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1299 1.0985 -2.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3423 2.1555 -1.7143 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1300 1.9243 -0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7058 0.8553 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 3.1521 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6314 1.8998 -0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4247 1.6715 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8934 1.7304 0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
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-16.6186 -0.6365 -0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.2869 -0.8622 1.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.6975 -0.4336 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2721 0.4152 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5588 1.1311 3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7387 0.7224 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9817 6.5516 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0914 5.7265 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1975 4.3945 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5726 4.4430 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4477 3.0934 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 2.8228 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8460 3.8283 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6782 1.9779 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4881 2.2259 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5640 0.8856 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7887 0.5377 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2784 -0.5346 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7816 0.3136 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8867 -0.5679 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0583 -1.4441 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6805 -2.0114 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3749 -1.5319 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8049 -3.2463 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3130 -3.8647 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4841 -5.2164 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1663 -4.5896 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0896 -3.8948 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7214 -3.8508 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6126 -2.3760 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 -5.6742 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1305 -4.3030 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6164 -2.5961 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6271 -2.4043 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 -4.1187 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3632 -2.2584 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6859 -1.7535 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0016 -5.0320 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2497 -3.3165 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5999 -4.0208 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1594 -4.7653 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3402 -2.4925 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -3.4447 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1217 -0.8234 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3946 -1.6202 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 -1.0601 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2269 0.2990 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 -2.1300 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4307 -0.8511 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 -1.3231 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 0.2250 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 0.8007 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 1.9067 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 1.8440 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 0.9323 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 3.7093 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 3.4615 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 3.7219 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 2.9900 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 1.9292 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 4.9801 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 3.8107 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 3.7708 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 1.3495 4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 2.1466 5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 0.0231 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.4326 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.5806 5.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 1.6489 4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 3.0506 4.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -0.6147 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 2.8385 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 2.3553 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 1.7209 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 0.3717 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 1.2028 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.0192 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2038 1.1254 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -0.1900 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.4016 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 -2.1843 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -1.7293 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -1.9975 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 0.4582 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 0.6028 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 0.6344 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 -0.6487 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -2.8008 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 -3.1253 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 -3.4551 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 0.1457 -2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6862 -1.3919 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4865 -0.1313 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 -3.1851 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4102 -1.8484 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4053 -3.0676 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7711 -2.7083 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8805 -2.0491 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3241 -2.6427 -4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1601 -1.0392 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9878 -1.0413 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9981 -0.6966 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4797 0.1788 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0479 0.7859 -3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4676 1.5299 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7510 3.0680 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2955 2.5110 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6204 0.6355 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3274 -0.0727 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8862 1.1650 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5428 3.8197 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7651 1.0396 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8863 2.8770 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0731 0.7477 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1219 2.4953 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1626 2.7950 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3001 1.5300 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8279 1.8880 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6748 0.0343 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2136 0.8551 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9994 2.1513 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2729 -1.1667 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6316 -1.0989 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6986 -0.3628 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2548 -1.9552 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3462 -0.9097 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1530 2.0778 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2454 1.3509 3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7275 0.5031 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.9110 1.8213 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3265 0.1713 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1114 0.4759 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 1 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 1 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 1 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 6 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 1 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 6 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 6 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 1 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 6 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 3 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 0 0 0 0
18105 1 0 0 0 0
19106 1 0 0 0 0
19107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 0 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
28121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
33128 1 0 0 0 0
33129 1 0 0 0 0
33130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
35133 1 0 0 0 0
36134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
37137 1 0 0 0 0
39138 1 0 0 0 0
39139 1 0 0 0 0
39140 1 0 0 0 0
40141 1 0 0 0 0
41142 1 0 0 0 0
41143 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
45148 1 0 0 0 0
45149 1 0 0 0 0
45150 1 0 0 0 0
46151 1 0 0 0 0
47152 1 0 0 0 0
47153 1 0 0 0 0
48154 1 0 0 0 0
48155 1 0 0 0 0
49156 1 0 0 0 0
49157 1 0 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
52161 1 0 0 0 0
53162 1 0 0 0 0
53163 1 0 0 0 0
54164 1 0 0 0 0
54165 1 0 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
57168 1 0 0 0 0
57169 1 0 0 0 0
57170 1 0 0 0 0
58171 1 0 0 0 0
59172 1 0 0 0 0
59173 1 0 0 0 0
60174 1 0 0 0 0
60175 1 0 0 0 0
61176 1 0 0 0 0
61177 1 0 0 0 0
63178 1 0 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
64181 1 0 0 0 0
65182 1 0 0 0 0
65183 1 0 0 0 0
66184 1 0 0 0 0
66185 1 0 0 0 0
67186 1 0 0 0 0
67187 1 0 0 0 0
69188 1 0 0 0 0
69189 1 0 0 0 0
69190 1 0 0 0 0
70191 1 0 0 0 0
71192 1 0 0 0 0
71193 1 0 0 0 0
72194 1 0 0 0 0
72195 1 0 0 0 0
73196 1 0 0 0 0
75197 1 0 0 0 0
75198 1 0 0 0 0
75199 1 0 0 0 0
76200 1 0 0 0 0
76201 1 0 0 0 0
76202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001824
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(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@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H126O11/c1-16-55(5,66)32-18-30-54(4)31-19-34-57(7,68)36-21-38-59(9,70)40-23-42-61(11,72)44-25-46-63(13,74)48-27-50-65(15,76)52-28-51-64(14,75)49-26-47-62(12,73)45-24-43-60(10,71)41-22-39-58(8,69)37-20-35-56(6,67)33-17-29-53(2)3/h16,29-30,66-76H,1,17-28,31-52H2,2-15H3/b54-30+/t55-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65+/m1/s1
> <INCHI_KEY>
JILZPCUSDQSSJH-NKOQDATPSA-N
> <FORMULA>
C65H126O11
> <MOLECULAR_WEIGHT>
1083.712
> <EXACT_MASS>
1082.930014877
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
134.481059874341
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,11S,15R,19R,23S,27S,31R,35S,39S,43R,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-trien-3,11,15,19,23,27,31,35,39,43,47-undecol
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
11.028534741
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319943
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233319943
> <JCHEM_PKA_STRONGEST_BASIC>
-0.004374029567217441
> <JCHEM_POLAR_SURFACE_AREA>
222.52999999999997
> <JCHEM_REFRACTIVITY>
321.12619999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,11S,15R,19R,23S,27S,31R,35S,39S,43R,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-trien-3,11,15,19,23,27,31,35,39,43,47-undecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001824 (Hypsiziprenol-A13)
RDKit 3D
202201 0 0 0 0 0 0 0 0999 V2000
13.0870 5.6600 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001824 (Hypsiziprenol-A13)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 13.087 5.660 -0.713 0.00 0.00 C+0 HETATM 2 C UNK 0 13.210 4.462 -1.263 0.00 0.00 C+0 HETATM 3 C UNK 0 13.355 3.236 -0.445 0.00 0.00 C+0 HETATM 4 C UNK 0 14.480 3.377 0.548 0.00 0.00 C+0 HETATM 5 O UNK 0 12.130 3.003 0.211 0.00 0.00 O+0 HETATM 6 C UNK 0 13.613 2.059 -1.375 0.00 0.00 C+0 HETATM 7 C UNK 0 13.781 0.760 -0.606 0.00 0.00 C+0 HETATM 8 C UNK 0 14.066 -0.313 -1.602 0.00 0.00 C+0 HETATM 9 C UNK 0 15.200 -0.970 -1.631 0.00 0.00 C+0 HETATM 10 C UNK 0 16.258 -0.651 -0.637 0.00 0.00 C+0 HETATM 11 C UNK 0 15.513 -1.972 -2.654 0.00 0.00 C+0 HETATM 12 C UNK 0 15.832 -3.309 -2.147 0.00 0.00 C+0 HETATM 13 C UNK 0 14.896 -4.224 -1.522 0.00 0.00 C+0 HETATM 14 C UNK 0 14.073 -3.948 -0.359 0.00 0.00 C+0 HETATM 15 C UNK 0 14.681 -3.482 0.900 0.00 0.00 C+0 HETATM 16 O UNK 0 13.746 -5.391 0.069 0.00 0.00 O+0 HETATM 17 C UNK 0 12.679 -3.445 -0.585 0.00 0.00 C+0 HETATM 18 C UNK 0 12.024 -3.192 0.722 0.00 0.00 C+0 HETATM 19 C UNK 0 10.638 -2.679 0.636 0.00 0.00 C+0 HETATM 20 C UNK 0 9.569 -3.531 0.090 0.00 0.00 C+0 HETATM 21 C UNK 0 9.636 -3.987 -1.306 0.00 0.00 C+0 HETATM 22 O UNK 0 9.349 -4.681 0.913 0.00 0.00 O+0 HETATM 23 C UNK 0 8.235 -2.732 0.321 0.00 0.00 C+0 HETATM 24 C UNK 0 8.234 -1.484 -0.417 0.00 0.00 C+0 HETATM 25 C UNK 0 7.066 -0.588 -0.289 0.00 0.00 C+0 HETATM 26 C UNK 0 6.870 -0.101 1.114 0.00 0.00 C+0 HETATM 27 C UNK 0 6.447 -1.173 2.046 0.00 0.00 C+0 HETATM 28 O UNK 0 8.204 0.321 1.558 0.00 0.00 O+0 HETATM 29 C UNK 0 6.015 1.127 1.124 0.00 0.00 C+0 HETATM 30 C UNK 0 5.870 1.711 2.515 0.00 0.00 C+0 HETATM 31 C UNK 0 5.217 3.004 2.625 0.00 0.00 C+0 HETATM 32 C UNK 0 3.800 3.304 2.324 0.00 0.00 C+0 HETATM 33 C UNK 0 3.359 2.954 0.955 0.00 0.00 C+0 HETATM 34 O UNK 0 3.850 4.793 2.223 0.00 0.00 O+0 HETATM 35 C UNK 0 2.880 3.143 3.465 0.00 0.00 C+0 HETATM 36 C UNK 0 2.562 1.918 4.130 0.00 0.00 C+0 HETATM 37 C UNK 0 1.710 0.848 3.518 0.00 0.00 C+0 HETATM 38 C UNK 0 0.298 1.350 3.243 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.399 1.924 4.431 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.377 0.036 3.161 0.00 0.00 O+0 HETATM 41 C UNK 0 0.061 1.950 1.927 0.00 0.00 C+0 HETATM 42 C UNK 0 0.120 1.082 0.695 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.189 0.329 0.600 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.312 -0.658 -0.502 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.127 0.024 -1.844 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.454 -1.726 -0.426 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.773 -1.221 -0.446 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.747 -0.138 -0.642 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.199 -0.371 -0.634 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.754 -1.331 -1.630 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.277 -2.701 -1.398 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.319 -0.842 -2.903 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.269 -1.226 -1.705 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.824 -2.139 -2.713 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.284 -2.250 -2.929 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.093 -1.083 -3.339 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.535 -1.744 -3.579 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.791 -0.485 -4.520 0.00 0.00 O+0 HETATM 59 C UNK 0 -10.346 -0.104 -2.206 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.130 1.099 -2.707 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.342 2.155 -1.714 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.130 1.924 -0.495 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.706 0.855 0.438 0.00 0.00 C+0 HETATM 64 O UNK 0 -11.923 3.152 0.284 0.00 0.00 O+0 HETATM 65 C UNK 0 -13.631 1.900 -0.794 0.00 0.00 C+0 HETATM 66 C UNK 0 -14.425 1.672 0.448 0.00 0.00 C+0 HETATM 67 C UNK 0 -15.893 1.730 0.334 0.00 0.00 C+0 HETATM 68 C UNK 0 -16.605 0.811 -0.575 0.00 0.00 C+0 HETATM 69 C UNK 0 -16.252 0.900 -2.022 0.00 0.00 C+0 HETATM 70 O UNK 0 -17.992 1.196 -0.510 0.00 0.00 O+0 HETATM 71 C UNK 0 -16.619 -0.637 -0.148 0.00 0.00 C+0 HETATM 72 C UNK 0 -17.287 -0.862 1.191 0.00 0.00 C+0 HETATM 73 C UNK 0 -18.698 -0.434 1.228 0.00 0.00 C+0 HETATM 74 C UNK 0 -19.272 0.415 2.033 0.00 0.00 C+0 HETATM 75 C UNK 0 -18.559 1.131 3.108 0.00 0.00 C+0 HETATM 76 C UNK 0 -20.739 0.722 1.889 0.00 0.00 C+0 HETATM 77 H UNK 0 12.982 6.552 -1.317 0.00 0.00 H+0 HETATM 78 H UNK 0 13.091 5.726 0.367 0.00 0.00 H+0 HETATM 79 H UNK 0 13.197 4.394 -2.334 0.00 0.00 H+0 HETATM 80 H UNK 0 14.573 4.443 0.829 0.00 0.00 H+0 HETATM 81 H UNK 0 15.448 3.093 0.083 0.00 0.00 H+0 HETATM 82 H UNK 0 14.297 2.823 1.501 0.00 0.00 H+0 HETATM 83 H UNK 0 11.846 3.828 0.687 0.00 0.00 H+0 HETATM 84 H UNK 0 12.678 1.978 -1.991 0.00 0.00 H+0 HETATM 85 H UNK 0 14.488 2.226 -2.015 0.00 0.00 H+0 HETATM 86 H UNK 0 14.564 0.886 0.129 0.00 0.00 H+0 HETATM 87 H UNK 0 12.789 0.538 -0.127 0.00 0.00 H+0 HETATM 88 H UNK 0 13.278 -0.535 -2.317 0.00 0.00 H+0 HETATM 89 H UNK 0 16.782 0.314 -0.918 0.00 0.00 H+0 HETATM 90 H UNK 0 15.887 -0.568 0.389 0.00 0.00 H+0 HETATM 91 H UNK 0 17.058 -1.444 -0.596 0.00 0.00 H+0 HETATM 92 H UNK 0 14.681 -2.011 -3.434 0.00 0.00 H+0 HETATM 93 H UNK 0 16.375 -1.532 -3.254 0.00 0.00 H+0 HETATM 94 H UNK 0 16.805 -3.246 -1.499 0.00 0.00 H+0 HETATM 95 H UNK 0 16.313 -3.865 -3.059 0.00 0.00 H+0 HETATM 96 H UNK 0 15.484 -5.216 -1.364 0.00 0.00 H+0 HETATM 97 H UNK 0 14.166 -4.590 -2.349 0.00 0.00 H+0 HETATM 98 H UNK 0 14.090 -3.895 1.773 0.00 0.00 H+0 HETATM 99 H UNK 0 15.721 -3.851 1.073 0.00 0.00 H+0 HETATM 100 H UNK 0 14.613 -2.376 1.054 0.00 0.00 H+0 HETATM 101 H UNK 0 13.166 -5.674 -0.688 0.00 0.00 H+0 HETATM 102 H UNK 0 12.130 -4.303 -1.105 0.00 0.00 H+0 HETATM 103 H UNK 0 12.616 -2.596 -1.253 0.00 0.00 H+0 HETATM 104 H UNK 0 12.627 -2.404 1.293 0.00 0.00 H+0 HETATM 105 H UNK 0 12.083 -4.119 1.372 0.00 0.00 H+0 HETATM 106 H UNK 0 10.363 -2.258 1.659 0.00 0.00 H+0 HETATM 107 H UNK 0 10.686 -1.754 -0.042 0.00 0.00 H+0 HETATM 108 H UNK 0 10.002 -5.032 -1.431 0.00 0.00 H+0 HETATM 109 H UNK 0 10.250 -3.317 -1.931 0.00 0.00 H+0 HETATM 110 H UNK 0 8.600 -4.021 -1.788 0.00 0.00 H+0 HETATM 111 H UNK 0 10.159 -4.765 1.476 0.00 0.00 H+0 HETATM 112 H UNK 0 8.340 -2.493 1.423 0.00 0.00 H+0 HETATM 113 H UNK 0 7.442 -3.445 0.094 0.00 0.00 H+0 HETATM 114 H UNK 0 9.122 -0.823 -0.148 0.00 0.00 H+0 HETATM 115 H UNK 0 8.395 -1.620 -1.536 0.00 0.00 H+0 HETATM 116 H UNK 0 6.125 -1.060 -0.689 0.00 0.00 H+0 HETATM 117 H UNK 0 7.227 0.299 -0.985 0.00 0.00 H+0 HETATM 118 H UNK 0 6.123 -2.130 1.536 0.00 0.00 H+0 HETATM 119 H UNK 0 5.431 -0.851 2.494 0.00 0.00 H+0 HETATM 120 H UNK 0 7.059 -1.323 2.942 0.00 0.00 H+0 HETATM 121 H UNK 0 8.149 0.225 2.531 0.00 0.00 H+0 HETATM 122 H UNK 0 5.003 0.801 0.796 0.00 0.00 H+0 HETATM 123 H UNK 0 6.441 1.907 0.451 0.00 0.00 H+0 HETATM 124 H UNK 0 6.944 1.844 2.861 0.00 0.00 H+0 HETATM 125 H UNK 0 5.490 0.932 3.225 0.00 0.00 H+0 HETATM 126 H UNK 0 5.819 3.709 1.911 0.00 0.00 H+0 HETATM 127 H UNK 0 5.440 3.462 3.648 0.00 0.00 H+0 HETATM 128 H UNK 0 2.655 3.722 0.567 0.00 0.00 H+0 HETATM 129 H UNK 0 4.234 2.990 0.281 0.00 0.00 H+0 HETATM 130 H UNK 0 2.938 1.929 0.861 0.00 0.00 H+0 HETATM 131 H UNK 0 2.911 4.980 2.046 0.00 0.00 H+0 HETATM 132 H UNK 0 3.391 3.811 4.292 0.00 0.00 H+0 HETATM 133 H UNK 0 1.952 3.771 3.321 0.00 0.00 H+0 HETATM 134 H UNK 0 3.483 1.349 4.495 0.00 0.00 H+0 HETATM 135 H UNK 0 2.065 2.147 5.135 0.00 0.00 H+0 HETATM 136 H UNK 0 1.637 0.023 4.246 0.00 0.00 H+0 HETATM 137 H UNK 0 2.084 0.433 2.569 0.00 0.00 H+0 HETATM 138 H UNK 0 0.041 1.581 5.395 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.483 1.649 4.489 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.429 3.051 4.430 0.00 0.00 H+0 HETATM 141 H UNK 0 0.268 -0.615 2.816 0.00 0.00 H+0 HETATM 142 H UNK 0 0.708 2.838 1.667 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.037 2.355 1.880 0.00 0.00 H+0 HETATM 144 H UNK 0 0.212 1.721 -0.206 0.00 0.00 H+0 HETATM 145 H UNK 0 0.973 0.372 0.707 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.919 1.203 0.285 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.602 0.019 1.536 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.204 1.125 -1.782 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.072 -0.190 -2.164 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.854 -0.402 -2.575 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.365 -2.184 -1.286 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.859 -1.729 0.529 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.762 -1.998 -1.243 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.433 0.458 -1.552 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.588 0.603 0.216 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.699 0.634 -0.762 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.505 -0.649 0.425 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.764 -2.801 -0.380 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.600 -3.125 -2.159 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.115 -3.455 -1.294 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.436 0.146 -2.830 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.686 -1.392 -0.705 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.487 -0.131 -1.951 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.376 -3.185 -2.638 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.410 -1.848 -3.765 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.405 -3.068 -3.726 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.771 -2.708 -1.983 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.880 -2.049 -2.574 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.324 -2.643 -4.161 0.00 0.00 H+0 HETATM 170 H UNK 0 -12.160 -1.039 -4.111 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.988 -1.041 -5.321 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.998 -0.697 -1.497 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.480 0.179 -1.688 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.048 0.786 -3.258 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.468 1.530 -3.523 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.751 3.068 -2.251 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.296 2.511 -1.406 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.620 0.636 0.386 0.00 0.00 H+0 HETATM 179 H UNK 0 -12.327 -0.073 0.336 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.886 1.165 1.521 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.543 3.820 -0.107 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.765 1.040 -1.472 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.886 2.877 -1.218 0.00 0.00 H+0 HETATM 184 H UNK 0 -14.073 0.748 1.005 0.00 0.00 H+0 HETATM 185 H UNK 0 -14.122 2.495 1.162 0.00 0.00 H+0 HETATM 186 H UNK 0 -16.163 2.795 0.108 0.00 0.00 H+0 HETATM 187 H UNK 0 -16.300 1.530 1.371 0.00 0.00 H+0 HETATM 188 H UNK 0 -15.828 1.888 -2.296 0.00 0.00 H+0 HETATM 189 H UNK 0 -15.675 0.034 -2.414 0.00 0.00 H+0 HETATM 190 H UNK 0 -17.214 0.855 -2.620 0.00 0.00 H+0 HETATM 191 H UNK 0 -17.999 2.151 -0.846 0.00 0.00 H+0 HETATM 192 H UNK 0 -17.273 -1.167 -0.901 0.00 0.00 H+0 HETATM 193 H UNK 0 -15.632 -1.099 -0.230 0.00 0.00 H+0 HETATM 194 H UNK 0 -16.699 -0.363 1.973 0.00 0.00 H+0 HETATM 195 H UNK 0 -17.255 -1.955 1.397 0.00 0.00 H+0 HETATM 196 H UNK 0 -19.346 -0.910 0.459 0.00 0.00 H+0 HETATM 197 H UNK 0 -18.153 2.078 2.711 0.00 0.00 H+0 HETATM 198 H UNK 0 -19.245 1.351 3.967 0.00 0.00 H+0 HETATM 199 H UNK 0 -17.727 0.503 3.474 0.00 0.00 H+0 HETATM 200 H UNK 0 -20.911 1.821 2.043 0.00 0.00 H+0 HETATM 201 H UNK 0 -21.326 0.171 2.634 0.00 0.00 H+0 HETATM 202 H UNK 0 -21.111 0.476 0.883 0.00 0.00 H+0 CONECT 1 2 77 78 CONECT 2 1 3 79 CONECT 3 2 4 5 6 CONECT 4 3 80 81 82 CONECT 5 3 83 CONECT 6 3 7 84 85 CONECT 7 6 8 86 87 CONECT 8 7 9 88 CONECT 9 8 10 11 CONECT 10 9 89 90 91 CONECT 11 9 12 92 93 CONECT 12 11 13 94 95 CONECT 13 12 14 96 97 CONECT 14 13 15 16 17 CONECT 15 14 98 99 100 CONECT 16 14 101 CONECT 17 14 18 102 103 CONECT 18 17 19 104 105 CONECT 19 18 20 106 107 CONECT 20 19 21 22 23 CONECT 21 20 108 109 110 CONECT 22 20 111 CONECT 23 20 24 112 113 CONECT 24 23 25 114 115 CONECT 25 24 26 116 117 CONECT 26 25 27 28 29 CONECT 27 26 118 119 120 CONECT 28 26 121 CONECT 29 26 30 122 123 CONECT 30 29 31 124 125 CONECT 31 30 32 126 127 CONECT 32 31 33 34 35 CONECT 33 32 128 129 130 CONECT 34 32 131 CONECT 35 32 36 132 133 CONECT 36 35 37 134 135 CONECT 37 36 38 136 137 CONECT 38 37 39 40 41 CONECT 39 38 138 139 140 CONECT 40 38 141 CONECT 41 38 42 142 143 CONECT 42 41 43 144 145 CONECT 43 42 44 146 147 CONECT 44 43 45 46 47 CONECT 45 44 148 149 150 CONECT 46 44 151 CONECT 47 44 48 152 153 CONECT 48 47 49 154 155 CONECT 49 48 50 156 157 CONECT 50 49 51 52 53 CONECT 51 50 158 159 160 CONECT 52 50 161 CONECT 53 50 54 162 163 CONECT 54 53 55 164 165 CONECT 55 54 56 166 167 CONECT 56 55 57 58 59 CONECT 57 56 168 169 170 CONECT 58 56 171 CONECT 59 56 60 172 173 CONECT 60 59 61 174 175 CONECT 61 60 62 176 177 CONECT 62 61 63 64 65 CONECT 63 62 178 179 180 CONECT 64 62 181 CONECT 65 62 66 182 183 CONECT 66 65 67 184 185 CONECT 67 66 68 186 187 CONECT 68 67 69 70 71 CONECT 69 68 188 189 190 CONECT 70 68 191 CONECT 71 68 72 192 193 CONECT 72 71 73 194 195 CONECT 73 72 74 196 CONECT 74 73 75 76 CONECT 75 74 197 198 199 CONECT 76 74 200 201 202 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 6 CONECT 85 6 CONECT 86 7 CONECT 87 7 CONECT 88 8 CONECT 89 10 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 18 CONECT 106 19 CONECT 107 19 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 31 CONECT 128 33 CONECT 129 33 CONECT 130 33 CONECT 131 34 CONECT 132 35 CONECT 133 35 CONECT 134 36 CONECT 135 36 CONECT 136 37 CONECT 137 37 CONECT 138 39 CONECT 139 39 CONECT 140 39 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 45 CONECT 149 45 CONECT 150 45 CONECT 151 46 CONECT 152 47 CONECT 153 47 CONECT 154 48 CONECT 155 48 CONECT 156 49 CONECT 157 49 CONECT 158 51 CONECT 159 51 CONECT 160 51 CONECT 161 52 CONECT 162 53 CONECT 163 53 CONECT 164 54 CONECT 165 54 CONECT 166 55 CONECT 167 55 CONECT 168 57 CONECT 169 57 CONECT 170 57 CONECT 171 58 CONECT 172 59 CONECT 173 59 CONECT 174 60 CONECT 175 60 CONECT 176 61 CONECT 177 61 CONECT 178 63 CONECT 179 63 CONECT 180 63 CONECT 181 64 CONECT 182 65 CONECT 183 65 CONECT 184 66 CONECT 185 66 CONECT 186 67 CONECT 187 67 CONECT 188 69 CONECT 189 69 CONECT 190 69 CONECT 191 70 CONECT 192 71 CONECT 193 71 CONECT 194 72 CONECT 195 72 CONECT 196 73 CONECT 197 75 CONECT 198 75 CONECT 199 75 CONECT 200 76 CONECT 201 76 CONECT 202 76 MASTER 0 0 0 0 0 0 0 0 202 0 402 0 END SMILES for NP0001824 (Hypsiziprenol-A13)[H]O[C@@](C([H])=C([H])[H])(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@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001824 (Hypsiziprenol-A13)InChI=1S/C65H126O11/c1-16-55(5,66)32-18-30-54(4)31-19-34-57(7,68)36-21-38-59(9,70)40-23-42-61(11,72)44-25-46-63(13,74)48-27-50-65(15,76)52-28-51-64(14,75)49-26-47-62(12,73)45-24-43-60(10,71)41-22-39-58(8,69)37-20-35-56(6,67)33-17-29-53(2)3/h16,29-30,66-76H,1,17-28,31-52H2,2-15H3/b54-30+/t55-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65+/m1/s1 3D Structure for NP0001824 (Hypsiziprenol-A13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H126O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1083.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1082.93001 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,11S,15R,19R,23S,27S,31R,35S,39S,43R,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-trien-3,11,15,19,23,27,31,35,39,43,47-undecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,11S,15R,19R,23S,27S,31R,35S,39S,43R,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-trien-3,11,15,19,23,27,31,35,39,43,47-undecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H126O11/c1-16-55(5,66)32-18-30-54(4)31-19-34-57(7,68)36-21-38-59(9,70)40-23-42-61(11,72)44-25-46-63(13,74)48-27-50-65(15,76)52-28-51-64(14,75)49-26-47-62(12,73)45-24-43-60(10,71)41-22-39-58(8,69)37-20-35-56(6,67)33-17-29-53(2)3/h16,29-30,66-76H,1,17-28,31-52H2,2-15H3/b54-30+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JILZPCUSDQSSJH-NKOQDATPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9832874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11658139 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
