Showing NP-Card for Hypsiziprenol-B12 (NP0001834)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:46:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-B12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-B12 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E,10E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,10,46-tetraene-3,15,19,23,27,31,35,39,43-nonol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001834 (Hypsiziprenol-B12)
Mrv1652307012117063D
183182 0 0 0 0 999 V2000
-20.6253 0.6540 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6346 0.3398 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0077 1.3511 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7969 2.6163 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8987 1.5934 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6767 0.8434 -0.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7261 0.5148 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4477 0.0373 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0417 -1.2123 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9518 -2.0669 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8082 -1.7664 -0.7016 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9166 -0.7918 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3300 0.2053 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9664 0.2532 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1663 -0.7534 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 1.2756 0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7168 2.3828 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3162 2.5863 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4636 1.8456 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0822 2.6392 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 1.8601 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0357 0.4771 -0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1566 0.6139 1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8411 -0.7817 1.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.9453 -3.0070 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7305 -1.0825 0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.1544 0.6910 3.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7736 2.1104 3.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7708 3.1180 3.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0380 3.3492 2.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7559 3.6298 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3606 4.7437 3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2614 2.6502 2.9638 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5366 1.2356 2.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6249 0.6104 1.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7514 1.1209 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1245 0.9172 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5589 2.4485 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7054 0.3299 -0.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.0047 -0.8200 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
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-21.0010 1.6579 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0621 -0.1114 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2805 -0.6936 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.7780 3.1155 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2491 2.4943 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2944 -2.3250 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9071 0.9606 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4120 -0.3658 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6178 -1.3238 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7484 -1.5984 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5036 1.6952 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1488 0.6613 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2228 2.9010 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0176 3.2894 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7530 2.6490 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1981 3.7390 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2645 3.4726 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 3.0318 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6525 1.1289 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.1627 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 -0.6207 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2017 -2.9142 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0590 1.0098 -3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 0.5848 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.2600 0.9992 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0586 2.5384 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.7563 1.8783 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8821 0.0749 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4737 0.1556 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7871 -1.4369 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7857 -1.2778 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2563 -0.9665 -5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2234 -2.4889 -4.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -1.7370 -4.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
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69183 1 0 0 0 0
M END
3D MOL for NP0001834 (Hypsiziprenol-B12)
RDKit 3D
183182 0 0 0 0 0 0 0 0999 V2000
-20.6253 0.6540 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6346 0.3398 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0077 1.3511 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7969 2.6163 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8987 1.5934 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6767 0.8434 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7261 0.5148 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4477 0.0373 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0417 -1.2123 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9518 -2.0669 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8082 -1.7664 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9166 -0.7918 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3300 0.2053 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9664 0.2532 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1663 -0.7534 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 1.2756 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7168 2.3828 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3162 2.5863 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 1.8456 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0822 2.6392 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 1.8601 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1566 0.6139 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2349 -0.9168 -3.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4706 -2.3668 -3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -0.4891 -4.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1544 0.6910 3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7736 2.1104 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7708 3.1180 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0380 3.3492 2.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7559 3.6298 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3606 4.7437 3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2614 2.6502 2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5366 1.2356 2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6249 0.6104 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7514 1.1209 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1245 0.9172 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5589 2.4485 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7054 0.3299 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8343 0.7949 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7784 0.0245 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.0047 -0.8200 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7253 -1.5058 -4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0010 1.6579 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2164 0.5848 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4518 -2.0630 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0385 -0.3457 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8918 0.9295 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3945 -1.6703 3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7397 -2.3057 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.1395 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1858 -0.6065 4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6084 0.3924 4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8887 0.4691 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 2.2415 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1906 2.3286 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2354 4.1577 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0466 3.0099 4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5428 4.2942 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5481 2.7495 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8190 4.2593 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5448 5.2189 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4730 2.9263 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 3.1874 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.2600 0.9992 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5678 -0.0797 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0586 2.5384 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8367 -0.7527 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7800 0.4902 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7563 1.8783 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8088 0.5753 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8821 0.0749 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.6843 -1.7370 -4.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 6
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 2 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 6
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 6
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 1
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34 35 1 0
35 36 1 0
36 37 1 0
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37 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 6
43 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 1
49 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 1
55 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 6
61 64 1 0
64 65 1 0
65 66 1 0
66 67 2 3
67 68 1 0
67 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
4 73 1 0
4 74 1 0
4 75 1 0
5 76 1 0
6 77 1 0
6 78 1 0
7 79 1 0
7 80 1 0
8 81 1 0
10 82 1 0
10 83 1 0
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12 88 1 0
13 89 1 0
15 90 1 0
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16 93 1 0
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20 99 1 0
20100 1 0
20101 1 0
21102 1 0
22103 1 0
22104 1 0
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23106 1 0
24107 1 0
24108 1 0
26109 1 0
26110 1 0
26111 1 0
27112 1 0
28113 1 0
28114 1 0
29115 1 0
29116 1 0
30117 1 0
30118 1 0
32119 1 0
32120 1 0
32121 1 0
33122 1 0
34123 1 0
34124 1 0
35125 1 0
35126 1 0
36127 1 0
36128 1 0
38129 1 0
38130 1 0
38131 1 0
39132 1 0
40133 1 0
40134 1 0
41135 1 0
41136 1 0
42137 1 0
42138 1 0
44139 1 0
44140 1 0
44141 1 0
45142 1 0
46143 1 0
46144 1 0
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48147 1 0
48148 1 0
50149 1 0
50150 1 0
50151 1 0
51152 1 0
52153 1 0
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53155 1 0
53156 1 0
54157 1 0
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56159 1 0
56160 1 0
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57162 1 0
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60167 1 0
60168 1 0
62169 1 0
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63172 1 0
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65175 1 0
65176 1 0
66177 1 0
68178 1 0
68179 1 0
68180 1 0
69181 1 0
69182 1 0
69183 1 0
M END
3D SDF for NP0001834 (Hypsiziprenol-B12)
Mrv1652307012117063D
183182 0 0 0 0 999 V2000
-20.6253 0.6540 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6346 0.3398 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0077 1.3511 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7969 2.6163 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.6767 0.8434 -0.7581 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.7261 0.5148 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4477 0.0373 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0417 -1.2123 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9518 -2.0669 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8082 -1.7664 -0.7016 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9166 -0.7918 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3300 0.2053 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9664 0.2532 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1663 -0.7534 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 1.2756 0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7168 2.3828 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3162 2.5863 0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4636 1.8456 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0822 2.6392 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 1.8601 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0357 0.4771 -0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1566 0.6139 1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8411 -0.7817 1.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.4484 -3.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -0.9048 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -0.8952 0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4590 -0.4891 -4.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -0.0616 -3.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4220 -0.0475 -2.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0107 -1.4047 -2.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0151 -1.4146 -0.9929 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5376 -2.8537 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0003 -0.5161 -1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3229 -1.0477 0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1547 -1.0436 1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3232 -0.0900 1.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9902 -0.2504 2.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4503 -1.6785 2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 -0.0567 3.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1544 0.6910 3.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7736 2.1104 3.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7708 3.1180 3.3340 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0380 3.3492 2.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7559 3.6298 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3606 4.7437 3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2614 2.6502 2.9638 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5366 1.2356 2.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6249 0.6104 1.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7514 1.1209 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1245 0.9172 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5589 2.4485 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7054 0.3299 -0.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8343 0.7949 -1.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7784 0.0245 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7897 -0.7340 -3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0047 -0.8200 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7253 -1.5058 -4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0010 1.6579 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0621 -0.1114 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2805 -0.6936 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1852 3.2959 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7780 3.1155 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0176 3.2894 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7530 2.6490 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2645 3.4726 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5002 1.1447 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8899 -0.0728 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6525 1.1289 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 1.1627 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 -0.6207 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 -1.2408 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -3.1941 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2017 -2.9142 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8735 -0.0594 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4405 -3.0699 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1918 -1.1236 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 0.2401 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -0.6733 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 -2.2798 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -0.8851 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 0.4891 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 -2.5102 -4.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -2.7008 -4.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -3.0520 -2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 -0.9044 -5.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 -0.2060 -4.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 1.0098 -3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 0.5848 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 0.5228 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 -1.7168 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -2.1538 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 -2.9217 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -3.5554 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7167 -3.1435 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5991 -0.8803 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 -0.0444 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -1.7332 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 -2.0630 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 -0.6840 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0385 -0.3457 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8918 0.9295 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3945 -1.6703 3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7397 -2.3057 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7238 -2.1395 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1858 -0.6065 4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6084 0.3924 4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8887 0.4691 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 2.2415 3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1906 2.3286 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2354 4.1577 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0466 3.0099 4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5428 4.2942 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5481 2.7495 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8190 4.2593 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5448 5.2189 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4730 2.9263 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1638 3.1874 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9337 0.5373 3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5786 1.0677 3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7952 -0.4865 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7179 0.6869 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2600 0.9992 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8249 1.6571 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5678 -0.0797 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0586 2.5384 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8367 -0.7527 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7800 0.4902 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8821 0.0749 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4737 0.1556 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7871 -1.4369 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7857 -1.2778 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2563 -0.9665 -5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2234 -2.4889 -4.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6843 -1.7370 -4.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 1 0 0 0 0
55 57 1 1 0 0 0
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59 60 1 0 0 0 0
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61 62 1 0 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
67 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
2 72 1 0 0 0 0
4 73 1 0 0 0 0
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4 75 1 0 0 0 0
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10 82 1 0 0 0 0
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10 84 1 0 0 0 0
11 85 1 0 0 0 0
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12 88 1 0 0 0 0
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20 99 1 0 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
32119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
33122 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
44141 1 0 0 0 0
45142 1 0 0 0 0
46143 1 0 0 0 0
46144 1 0 0 0 0
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48148 1 0 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
51152 1 0 0 0 0
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53155 1 0 0 0 0
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56161 1 0 0 0 0
57162 1 0 0 0 0
58163 1 0 0 0 0
58164 1 0 0 0 0
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60168 1 0 0 0 0
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63172 1 0 0 0 0
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68178 1 0 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
69181 1 0 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001834
> <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])=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])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H114O9/c1-15-52(6,61)32-18-30-50(4)28-16-29-51(5)31-19-34-54(8,63)36-21-38-56(10,65)40-23-42-58(12,67)44-25-46-60(14,69)48-26-47-59(13,68)45-24-43-57(11,66)41-22-39-55(9,64)37-20-35-53(7,62)33-17-27-49(2)3/h15,27,29-30,61-69H,1,16-26,28,31-48H2,2-14H3/b50-30+,51-29+/t52-,53+,54-,55-,56+,57+,58-,59-,60+/m0/s1
> <INCHI_KEY>
JXAAXOPDHDGIKS-XGKWXWRRSA-N
> <FORMULA>
C60H114O9
> <MOLECULAR_WEIGHT>
979.563
> <EXACT_MASS>
978.846285251
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
123.2410900981437
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6E,10E,15S,19R,23S,27R,31R,35S,39R,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,10,46-tetraene-3,15,19,23,27,31,35,39,43-nonol
> <ALOGPS_LOGP>
5.88
> <JCHEM_LOGP>
11.34398341333333
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319695
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233146667
> <JCHEM_PKA_STRONGEST_BASIC>
-0.0043740295765132275
> <JCHEM_POLAR_SURFACE_AREA>
182.07
> <JCHEM_REFRACTIVITY>
295.50539999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.99e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,10E,15S,19R,23S,27R,31R,35S,39R,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,10,46-tetraene-3,15,19,23,27,31,35,39,43-nonol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001834 (Hypsiziprenol-B12)
RDKit 3D
183182 0 0 0 0 0 0 0 0999 V2000
-20.6253 0.6540 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6346 0.3398 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0077 1.3511 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7969 2.6163 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8987 1.5934 -1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6767 0.8434 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7261 0.5148 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4477 0.0373 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0417 -1.2123 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9518 -2.0669 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8082 -1.7664 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9166 -0.7918 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3300 0.2053 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9664 0.2532 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1663 -0.7534 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 1.2756 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7168 2.3828 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3162 2.5863 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 1.8456 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0822 2.6392 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8913 1.8601 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0357 0.4771 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 0.6139 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -0.7817 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.6714 0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9453 -3.0070 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 -1.9830 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -1.0825 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 -1.8838 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -1.4313 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 -1.5425 0.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4484 -3.0001 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -0.9048 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -0.8952 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -1.1755 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -0.6540 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -0.9168 -3.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4706 -2.3668 -3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -0.4891 -4.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -0.0616 -3.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -0.0475 -2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -1.4047 -2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0151 -1.4146 -0.9929 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5376 -2.8537 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0003 -0.5161 -1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3229 -1.0477 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -1.0436 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3232 -0.0900 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9902 -0.2504 2.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4503 -1.6785 2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9962 -0.0567 3.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1544 0.6910 3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7736 2.1104 3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7708 3.1180 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0380 3.3492 2.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7559 3.6298 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3606 4.7437 3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2614 2.6502 2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5366 1.2356 2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6249 0.6104 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7514 1.1209 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1245 0.9172 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5589 2.4485 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7054 0.3299 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8343 0.7949 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7784 0.0245 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7897 -0.7340 -3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0047 -0.8200 -2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7253 -1.5058 -4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0010 1.6579 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0621 -0.1114 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2805 -0.6936 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1852 3.2959 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7780 3.1155 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001834 (Hypsiziprenol-B12)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 -20.625 0.654 1.497 0.00 0.00 C+0 HETATM 2 C UNK 0 -19.635 0.340 0.657 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.008 1.351 -0.207 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.797 2.616 0.559 0.00 0.00 C+0 HETATM 5 O UNK 0 -19.899 1.593 -1.262 0.00 0.00 O+0 HETATM 6 C UNK 0 -17.677 0.843 -0.758 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.726 0.515 0.367 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.448 0.037 -0.294 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.042 -1.212 -0.145 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.952 -2.067 0.713 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.808 -1.766 -0.702 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.917 -0.792 -1.381 0.00 0.00 C+0 HETATM 13 C UNK 0 -12.330 0.205 -0.477 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.966 0.253 -0.201 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.166 -0.753 -0.870 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.572 1.276 0.769 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.717 2.383 0.466 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.316 2.586 0.238 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.464 1.846 -0.712 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.082 2.639 -0.682 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.891 1.860 -1.980 0.00 0.00 O+0 HETATM 22 C UNK 0 -7.036 0.477 -0.163 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.157 0.614 1.086 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.841 -0.782 1.591 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.125 -1.671 0.641 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.945 -3.007 1.391 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.744 -1.983 -0.529 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.731 -1.083 0.386 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.970 -1.884 -0.582 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.573 -1.431 -0.911 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.624 -1.543 0.203 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.448 -3.000 0.658 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.222 -0.905 1.353 0.00 0.00 O+0 HETATM 34 C UNK 0 0.698 -0.895 0.125 0.00 0.00 C+0 HETATM 35 C UNK 0 1.667 -1.176 -0.946 0.00 0.00 C+0 HETATM 36 C UNK 0 1.279 -0.654 -2.269 0.00 0.00 C+0 HETATM 37 C UNK 0 2.235 -0.917 -3.409 0.00 0.00 C+0 HETATM 38 C UNK 0 2.471 -2.367 -3.658 0.00 0.00 C+0 HETATM 39 O UNK 0 1.459 -0.489 -4.567 0.00 0.00 O+0 HETATM 40 C UNK 0 3.434 -0.062 -3.479 0.00 0.00 C+0 HETATM 41 C UNK 0 4.422 -0.048 -2.376 0.00 0.00 C+0 HETATM 42 C UNK 0 5.011 -1.405 -2.118 0.00 0.00 C+0 HETATM 43 C UNK 0 6.015 -1.415 -0.993 0.00 0.00 C+0 HETATM 44 C UNK 0 6.538 -2.854 -0.891 0.00 0.00 C+0 HETATM 45 O UNK 0 7.000 -0.516 -1.319 0.00 0.00 O+0 HETATM 46 C UNK 0 5.323 -1.048 0.286 0.00 0.00 C+0 HETATM 47 C UNK 0 6.155 -1.044 1.513 0.00 0.00 C+0 HETATM 48 C UNK 0 7.323 -0.090 1.516 0.00 0.00 C+0 HETATM 49 C UNK 0 7.990 -0.250 2.854 0.00 0.00 C+0 HETATM 50 C UNK 0 8.450 -1.679 2.993 0.00 0.00 C+0 HETATM 51 O UNK 0 6.996 -0.057 3.836 0.00 0.00 O+0 HETATM 52 C UNK 0 9.154 0.691 3.093 0.00 0.00 C+0 HETATM 53 C UNK 0 8.774 2.110 3.026 0.00 0.00 C+0 HETATM 54 C UNK 0 9.771 3.118 3.334 0.00 0.00 C+0 HETATM 55 C UNK 0 11.038 3.349 2.625 0.00 0.00 C+0 HETATM 56 C UNK 0 10.756 3.630 1.158 0.00 0.00 C+0 HETATM 57 O UNK 0 11.361 4.744 3.056 0.00 0.00 O+0 HETATM 58 C UNK 0 12.261 2.650 2.964 0.00 0.00 C+0 HETATM 59 C UNK 0 12.537 1.236 2.860 0.00 0.00 C+0 HETATM 60 C UNK 0 12.625 0.610 1.502 0.00 0.00 C+0 HETATM 61 C UNK 0 13.751 1.121 0.653 0.00 0.00 C+0 HETATM 62 C UNK 0 15.124 0.917 1.202 0.00 0.00 C+0 HETATM 63 O UNK 0 13.559 2.449 0.271 0.00 0.00 O+0 HETATM 64 C UNK 0 13.705 0.330 -0.667 0.00 0.00 C+0 HETATM 65 C UNK 0 14.834 0.795 -1.572 0.00 0.00 C+0 HETATM 66 C UNK 0 14.778 0.025 -2.836 0.00 0.00 C+0 HETATM 67 C UNK 0 15.790 -0.734 -3.220 0.00 0.00 C+0 HETATM 68 C UNK 0 17.005 -0.820 -2.373 0.00 0.00 C+0 HETATM 69 C UNK 0 15.725 -1.506 -4.485 0.00 0.00 C+0 HETATM 70 H UNK 0 -21.001 1.658 1.573 0.00 0.00 H+0 HETATM 71 H UNK 0 -21.062 -0.111 2.115 0.00 0.00 H+0 HETATM 72 H UNK 0 -19.281 -0.694 0.608 0.00 0.00 H+0 HETATM 73 H UNK 0 -18.185 3.296 -0.082 0.00 0.00 H+0 HETATM 74 H UNK 0 -19.778 3.115 0.715 0.00 0.00 H+0 HETATM 75 H UNK 0 -18.249 2.494 1.498 0.00 0.00 H+0 HETATM 76 H UNK 0 -19.518 2.281 -1.856 0.00 0.00 H+0 HETATM 77 H UNK 0 -17.226 1.559 -1.454 0.00 0.00 H+0 HETATM 78 H UNK 0 -17.938 -0.090 -1.309 0.00 0.00 H+0 HETATM 79 H UNK 0 -17.091 -0.222 1.072 0.00 0.00 H+0 HETATM 80 H UNK 0 -16.416 1.458 0.887 0.00 0.00 H+0 HETATM 81 H UNK 0 -14.925 0.772 -0.900 0.00 0.00 H+0 HETATM 82 H UNK 0 -16.975 -2.104 0.321 0.00 0.00 H+0 HETATM 83 H UNK 0 -15.533 -3.087 0.693 0.00 0.00 H+0 HETATM 84 H UNK 0 -15.941 -1.738 1.765 0.00 0.00 H+0 HETATM 85 H UNK 0 -14.098 -2.530 -1.477 0.00 0.00 H+0 HETATM 86 H UNK 0 -13.294 -2.325 0.122 0.00 0.00 H+0 HETATM 87 H UNK 0 -12.261 -1.216 -2.152 0.00 0.00 H+0 HETATM 88 H UNK 0 -13.644 -0.171 -2.047 0.00 0.00 H+0 HETATM 89 H UNK 0 -12.907 0.961 0.025 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.412 -0.366 -1.550 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.618 -1.324 -0.044 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.748 -1.598 -1.331 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.504 1.695 1.307 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.149 0.661 1.675 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.223 2.901 -0.502 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.018 3.289 1.194 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.753 2.649 1.269 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.198 3.739 -0.015 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.264 3.473 -1.382 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.935 3.032 0.320 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.325 1.983 -1.090 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.500 1.145 -2.549 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.457 0.020 -0.973 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.890 -0.073 0.198 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.652 1.129 1.907 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.248 1.163 0.818 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.191 -0.621 2.494 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.801 -1.241 1.947 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.931 -3.194 1.875 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.773 -3.845 0.689 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.202 -2.914 2.195 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.393 -2.737 -0.354 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.874 -0.059 -0.032 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.236 -0.942 1.353 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.882 -2.967 -0.302 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.490 -1.942 -1.597 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.623 -0.382 -1.257 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.209 -2.111 -1.765 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.322 -3.348 1.225 0.00 0.00 H+0 HETATM 120 H UNK 0 0.441 -3.070 1.303 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.246 -3.588 -0.253 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.955 0.029 1.384 0.00 0.00 H+0 HETATM 123 H UNK 0 1.192 -1.124 1.149 0.00 0.00 H+0 HETATM 124 H UNK 0 0.581 0.240 0.234 0.00 0.00 H+0 HETATM 125 H UNK 0 2.629 -0.673 -0.630 0.00 0.00 H+0 HETATM 126 H UNK 0 1.868 -2.280 -1.057 0.00 0.00 H+0 HETATM 127 H UNK 0 0.286 -0.885 -2.647 0.00 0.00 H+0 HETATM 128 H UNK 0 1.239 0.489 -2.155 0.00 0.00 H+0 HETATM 129 H UNK 0 3.512 -2.510 -4.075 0.00 0.00 H+0 HETATM 130 H UNK 0 1.820 -2.701 -4.506 0.00 0.00 H+0 HETATM 131 H UNK 0 2.259 -3.052 -2.843 0.00 0.00 H+0 HETATM 132 H UNK 0 1.837 -0.904 -5.364 0.00 0.00 H+0 HETATM 133 H UNK 0 3.994 -0.206 -4.440 0.00 0.00 H+0 HETATM 134 H UNK 0 3.059 1.010 -3.578 0.00 0.00 H+0 HETATM 135 H UNK 0 4.216 0.585 -1.519 0.00 0.00 H+0 HETATM 136 H UNK 0 5.335 0.523 -2.848 0.00 0.00 H+0 HETATM 137 H UNK 0 5.516 -1.717 -3.067 0.00 0.00 H+0 HETATM 138 H UNK 0 4.233 -2.154 -1.825 0.00 0.00 H+0 HETATM 139 H UNK 0 7.458 -2.922 -1.483 0.00 0.00 H+0 HETATM 140 H UNK 0 5.766 -3.555 -1.302 0.00 0.00 H+0 HETATM 141 H UNK 0 6.717 -3.143 0.148 0.00 0.00 H+0 HETATM 142 H UNK 0 7.599 -0.880 -2.003 0.00 0.00 H+0 HETATM 143 H UNK 0 4.856 -0.044 0.188 0.00 0.00 H+0 HETATM 144 H UNK 0 4.461 -1.733 0.478 0.00 0.00 H+0 HETATM 145 H UNK 0 6.452 -2.063 1.849 0.00 0.00 H+0 HETATM 146 H UNK 0 5.477 -0.684 2.349 0.00 0.00 H+0 HETATM 147 H UNK 0 8.039 -0.346 0.703 0.00 0.00 H+0 HETATM 148 H UNK 0 6.892 0.930 1.397 0.00 0.00 H+0 HETATM 149 H UNK 0 9.395 -1.670 3.609 0.00 0.00 H+0 HETATM 150 H UNK 0 7.740 -2.306 3.568 0.00 0.00 H+0 HETATM 151 H UNK 0 8.724 -2.139 2.023 0.00 0.00 H+0 HETATM 152 H UNK 0 7.186 -0.607 4.644 0.00 0.00 H+0 HETATM 153 H UNK 0 9.608 0.392 4.052 0.00 0.00 H+0 HETATM 154 H UNK 0 9.889 0.469 2.271 0.00 0.00 H+0 HETATM 155 H UNK 0 7.934 2.241 3.804 0.00 0.00 H+0 HETATM 156 H UNK 0 8.191 2.329 2.075 0.00 0.00 H+0 HETATM 157 H UNK 0 9.235 4.158 3.394 0.00 0.00 H+0 HETATM 158 H UNK 0 10.047 3.010 4.448 0.00 0.00 H+0 HETATM 159 H UNK 0 11.543 4.294 0.747 0.00 0.00 H+0 HETATM 160 H UNK 0 10.548 2.749 0.562 0.00 0.00 H+0 HETATM 161 H UNK 0 9.819 4.259 1.157 0.00 0.00 H+0 HETATM 162 H UNK 0 10.545 5.219 2.794 0.00 0.00 H+0 HETATM 163 H UNK 0 12.473 2.926 4.073 0.00 0.00 H+0 HETATM 164 H UNK 0 13.164 3.187 2.489 0.00 0.00 H+0 HETATM 165 H UNK 0 11.934 0.537 3.502 0.00 0.00 H+0 HETATM 166 H UNK 0 13.579 1.068 3.310 0.00 0.00 H+0 HETATM 167 H UNK 0 12.795 -0.487 1.654 0.00 0.00 H+0 HETATM 168 H UNK 0 11.718 0.687 0.882 0.00 0.00 H+0 HETATM 169 H UNK 0 15.260 0.999 2.269 0.00 0.00 H+0 HETATM 170 H UNK 0 15.825 1.657 0.704 0.00 0.00 H+0 HETATM 171 H UNK 0 15.568 -0.080 0.906 0.00 0.00 H+0 HETATM 172 H UNK 0 13.059 2.538 -0.555 0.00 0.00 H+0 HETATM 173 H UNK 0 13.837 -0.753 -0.510 0.00 0.00 H+0 HETATM 174 H UNK 0 12.780 0.490 -1.224 0.00 0.00 H+0 HETATM 175 H UNK 0 14.756 1.878 -1.764 0.00 0.00 H+0 HETATM 176 H UNK 0 15.809 0.575 -1.084 0.00 0.00 H+0 HETATM 177 H UNK 0 13.882 0.075 -3.484 0.00 0.00 H+0 HETATM 178 H UNK 0 17.474 0.156 -2.172 0.00 0.00 H+0 HETATM 179 H UNK 0 17.787 -1.437 -2.894 0.00 0.00 H+0 HETATM 180 H UNK 0 16.786 -1.278 -1.387 0.00 0.00 H+0 HETATM 181 H UNK 0 16.256 -0.967 -5.290 0.00 0.00 H+0 HETATM 182 H UNK 0 16.223 -2.489 -4.274 0.00 0.00 H+0 HETATM 183 H UNK 0 14.684 -1.737 -4.775 0.00 0.00 H+0 CONECT 1 2 70 71 CONECT 2 1 3 72 CONECT 3 2 4 5 6 CONECT 4 3 73 74 75 CONECT 5 3 76 CONECT 6 3 7 77 78 CONECT 7 6 8 79 80 CONECT 8 7 9 81 CONECT 9 8 10 11 CONECT 10 9 82 83 84 CONECT 11 9 12 85 86 CONECT 12 11 13 87 88 CONECT 13 12 14 89 CONECT 14 13 15 16 CONECT 15 14 90 91 92 CONECT 16 14 17 93 94 CONECT 17 16 18 95 96 CONECT 18 17 19 97 98 CONECT 19 18 20 21 22 CONECT 20 19 99 100 101 CONECT 21 19 102 CONECT 22 19 23 103 104 CONECT 23 22 24 105 106 CONECT 24 23 25 107 108 CONECT 25 24 26 27 28 CONECT 26 25 109 110 111 CONECT 27 25 112 CONECT 28 25 29 113 114 CONECT 29 28 30 115 116 CONECT 30 29 31 117 118 CONECT 31 30 32 33 34 CONECT 32 31 119 120 121 CONECT 33 31 122 CONECT 34 31 35 123 124 CONECT 35 34 36 125 126 CONECT 36 35 37 127 128 CONECT 37 36 38 39 40 CONECT 38 37 129 130 131 CONECT 39 37 132 CONECT 40 37 41 133 134 CONECT 41 40 42 135 136 CONECT 42 41 43 137 138 CONECT 43 42 44 45 46 CONECT 44 43 139 140 141 CONECT 45 43 142 CONECT 46 43 47 143 144 CONECT 47 46 48 145 146 CONECT 48 47 49 147 148 CONECT 49 48 50 51 52 CONECT 50 49 149 150 151 CONECT 51 49 152 CONECT 52 49 53 153 154 CONECT 53 52 54 155 156 CONECT 54 53 55 157 158 CONECT 55 54 56 57 58 CONECT 56 55 159 160 161 CONECT 57 55 162 CONECT 58 55 59 163 164 CONECT 59 58 60 165 166 CONECT 60 59 61 167 168 CONECT 61 60 62 63 64 CONECT 62 61 169 170 171 CONECT 63 61 172 CONECT 64 61 65 173 174 CONECT 65 64 66 175 176 CONECT 66 65 67 177 CONECT 67 66 68 69 CONECT 68 67 178 179 180 CONECT 69 67 181 182 183 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 4 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 6 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 8 CONECT 82 10 CONECT 83 10 CONECT 84 10 CONECT 85 11 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 15 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 20 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 26 CONECT 110 26 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 28 CONECT 115 29 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 32 CONECT 120 32 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 35 CONECT 127 36 CONECT 128 36 CONECT 129 38 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 44 CONECT 140 44 CONECT 141 44 CONECT 142 45 CONECT 143 46 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 50 CONECT 150 50 CONECT 151 50 CONECT 152 51 CONECT 153 52 CONECT 154 52 CONECT 155 53 CONECT 156 53 CONECT 157 54 CONECT 158 54 CONECT 159 56 CONECT 160 56 CONECT 161 56 CONECT 162 57 CONECT 163 58 CONECT 164 58 CONECT 165 59 CONECT 166 59 CONECT 167 60 CONECT 168 60 CONECT 169 62 CONECT 170 62 CONECT 171 62 CONECT 172 63 CONECT 173 64 CONECT 174 64 CONECT 175 65 CONECT 176 65 CONECT 177 66 CONECT 178 68 CONECT 179 68 CONECT 180 68 CONECT 181 69 CONECT 182 69 CONECT 183 69 MASTER 0 0 0 0 0 0 0 0 183 0 364 0 END SMILES for NP0001834 (Hypsiziprenol-B12)[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])=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])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001834 (Hypsiziprenol-B12)InChI=1S/C60H114O9/c1-15-52(6,61)32-18-30-50(4)28-16-29-51(5)31-19-34-54(8,63)36-21-38-56(10,65)40-23-42-58(12,67)44-25-46-60(14,69)48-26-47-59(13,68)45-24-43-57(11,66)41-22-39-55(9,64)37-20-35-53(7,62)33-17-27-49(2)3/h15,27,29-30,61-69H,1,16-26,28,31-48H2,2-14H3/b50-30+,51-29+/t52-,53+,54-,55-,56+,57+,58-,59-,60+/m0/s1 3D Structure for NP0001834 (Hypsiziprenol-B12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H114O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 979.5630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 978.84629 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6E,10E,15S,19R,23S,27R,31R,35S,39R,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,10,46-tetraene-3,15,19,23,27,31,35,39,43-nonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6E,10E,15S,19R,23S,27R,31R,35S,39R,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,10,46-tetraene-3,15,19,23,27,31,35,39,43-nonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H114O9/c1-15-52(6,61)32-18-30-50(4)28-16-29-51(5)31-19-34-54(8,63)36-21-38-56(10,65)40-23-42-58(12,67)44-25-46-60(14,69)48-26-47-59(13,68)45-24-43-57(11,66)41-22-39-55(9,64)37-20-35-53(7,62)33-17-27-49(2)3/h15,27,29-30,61-69H,1,16-26,28,31-48H2,2-14H3/b50-30+,51-29+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JXAAXOPDHDGIKS-XGKWXWRRSA-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 | NPA015854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
