Showing NP-Card for Coenzyme Q10 (NP0004806)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:12:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004806 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Coenzyme Q10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Coenzyme Q10 belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Coenzyme Q10 exists in all living species, ranging from bacteria to plants to humans. In humans, coenzyme Q10 is involved in the ubiquinone biosynthesis pathway. Coenzyme Q10 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Coenzyme Q10 is found in Calendula officinalis, Fusarium fujikuroi, Hevea brasiliensis, Homo sapiens and Vitis labrusca. It was first documented in 1963 (PMID: 13946231). Based on a literature review a significant number of articles have been published on Coenzyme Q10 (PMID: 34404004) (PMID: 34400868) (PMID: 34396255) (PMID: 34363248) (PMID: 34362038) (PMID: 34357552). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004806 (Coenzyme Q10)
Mrv1652307012117553D
153153 0 0 0 0 999 V2000
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M END
3D MOL for NP0004806 (Coenzyme Q10)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
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12.9713 -0.8989 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5527 0.2407 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3766 0.1063 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7772 -1.2189 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8955 1.3574 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3910 1.3713 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0186 2.5805 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9397 2.4203 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5688 3.6276 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3547 1.0605 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4888 -0.4083 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0902 -1.5140 -3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3644 1.1943 4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6471 1.4893 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0537 -1.0805 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9439 0.3890 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 0.1518 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -2.3444 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -1.2485 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -0.8490 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 0.0158 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 -3.9353 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 -3.8909 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 -3.0386 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -4.6187 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 -2.0196 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1939 -5.8443 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 -5.3618 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 -5.7625 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9259 -4.1215 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6495 -3.6920 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 -2.0034 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 -1.8983 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 -1.1354 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 2.1387 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0971 0.9154 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 0.8170 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 1.1280 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8877 1.8433 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0863 -0.5588 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 1.1118 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8372 0.9512 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2565 -2.8279 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7487 -1.6797 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9696 -2.4034 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2020 -1.7699 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2157 0.0360 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3038 -1.8777 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4089 -0.8682 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2905 1.2437 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9592 -1.6473 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6738 -1.1343 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0455 -1.8933 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5865 1.3915 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4893 2.2652 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6186 1.3924 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8302 0.4593 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7334 3.5598 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8344 4.3954 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2763 4.0552 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1485 3.3230 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1029 1.1781 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8677 0.5234 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4977 0.4520 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.8538 -2.4244 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2870 -1.2407 -3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
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27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
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32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 3
57 58 1 0
57 59 1 0
9 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
62 3 1 0
1 64 1 0
1 65 1 0
1 66 1 0
6 67 1 0
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6 69 1 0
10 70 1 0
10 71 1 0
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13 73 1 0
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13 75 1 0
14 76 1 0
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15 78 1 0
15 79 1 0
16 80 1 0
18 81 1 0
18 82 1 0
18 83 1 0
19 84 1 0
19 85 1 0
20 86 1 0
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21 88 1 0
23 89 1 0
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23 91 1 0
24 92 1 0
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25 94 1 0
25 95 1 0
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28 97 1 0
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29100 1 0
29101 1 0
30102 1 0
30103 1 0
31104 1 0
33105 1 0
33106 1 0
33107 1 0
34108 1 0
34109 1 0
35110 1 0
35111 1 0
36112 1 0
38113 1 0
38114 1 0
38115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
41120 1 0
43121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
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48131 1 0
49132 1 0
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50134 1 0
50135 1 0
51136 1 0
53137 1 0
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54140 1 0
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55142 1 0
55143 1 0
56144 1 0
58145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
59150 1 0
61151 1 0
61152 1 0
61153 1 0
M END
3D SDF for NP0004806 (Coenzyme Q10)
Mrv1652307012117553D
153153 0 0 0 0 999 V2000
-20.1326 2.7770 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6483 1.4594 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.3301 1.0847 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4363 1.6948 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7733 2.7428 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.1400 2.3994 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0208 1.2685 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2219 1.8814 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5858 0.1865 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1607 -0.2691 -1.4116 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6692 -0.6600 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5866 -0.0833 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8717 0.9709 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1342 -0.4171 1.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7758 -1.0035 1.9237 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6592 -0.2112 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7854 0.4534 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9488 0.4015 3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 1.1961 1.6139 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3943 1.1118 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2141 1.9222 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 1.3983 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 -0.0860 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 2.2346 -1.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6696 2.1716 -0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9852 0.9007 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0456 -0.5678 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3575 -0.3091 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9967 -1.6572 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -1.9950 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 -0.9839 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -3.3457 1.3810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5330 -3.5581 1.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4975 -3.0522 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0232 -3.8403 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6138 -5.2951 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 -3.4429 -1.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.5709 -0.9751 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 0.1734 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 1.1008 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 0.7562 0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0707 0.2714 0.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9121 0.1308 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7332 -0.8521 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9211 -2.0180 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4948 -0.8638 -2.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9713 -0.8989 -2.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5527 0.2407 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3766 0.1063 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7772 -1.2189 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8955 1.3574 0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3910 1.3713 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0186 2.5805 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9397 2.4203 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5688 3.6276 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3547 1.0605 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
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-16.0902 -1.5140 -3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8993 -0.0112 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.7659 -0.5841 -2.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.2547 2.7918 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
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-19.0441 1.7348 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2913 1.8304 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4002 3.2971 2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.1611 -1.4251 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1501 1.5030 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6471 1.4893 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0537 -1.0805 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9439 0.3890 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 0.1518 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -2.3444 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -1.2485 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -0.8490 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 0.0158 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 -3.9353 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 -3.8909 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2703 1.1280 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3038 -1.8777 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5865 1.3915 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.7334 3.5598 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8344 4.3954 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2763 4.0552 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1485 3.3230 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1029 1.1781 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8677 0.5234 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4977 0.4520 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9517 -1.8342 -3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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4 7 1 0 0 0 0
7 8 2 0 0 0 0
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10 11 1 0 0 0 0
11 12 2 0 0 0 0
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12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
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20 21 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
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32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 3 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
9 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 3 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
6 67 1 0 0 0 0
6 68 1 0 0 0 0
6 69 1 0 0 0 0
10 70 1 0 0 0 0
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11 72 1 0 0 0 0
13 73 1 0 0 0 0
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20 86 1 0 0 0 0
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21 88 1 0 0 0 0
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24 92 1 0 0 0 0
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25 94 1 0 0 0 0
25 95 1 0 0 0 0
26 96 1 0 0 0 0
28 97 1 0 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
29100 1 0 0 0 0
29101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
31104 1 0 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
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40119 1 0 0 0 0
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46128 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
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55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004806
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
> <INCHI_KEY>
ACTIUHUUMQJHFO-NBZSDRGLSA-N
> <FORMULA>
C59H90O4
> <MOLECULAR_WEIGHT>
863.3435
> <EXACT_MASS>
862.683911368
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
111.44509815586822
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
9.94
> <JCHEM_LOGP>
17.156128291
> <ALOGPS_LOGS>
-6.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
286.60519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ubisemiquinone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004806 (Coenzyme Q10)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
-20.1326 2.7770 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6483 1.4594 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4363 1.6948 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7733 2.7428 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.1400 2.3994 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0208 1.2685 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2219 1.8814 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9967 -1.6572 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -1.9950 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 -0.9839 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -3.3457 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 -3.5581 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6138 -5.2951 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5709 -0.9751 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 0.1734 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 1.1008 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 0.7562 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0707 0.2714 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9121 0.1308 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9713 -0.8989 -2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5527 0.2407 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3766 0.1063 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8955 1.3574 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.0186 2.5805 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9397 2.4203 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5688 3.6276 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3547 1.0605 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
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59148 1 0
59149 1 0
59150 1 0
61151 1 0
61152 1 0
61153 1 0
M END
PDB for NP0004806 (Coenzyme Q10)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 -20.133 2.777 -1.311 0.00 0.00 C+0 HETATM 2 O UNK 0 -19.648 1.459 -1.181 0.00 0.00 O+0 HETATM 3 C UNK 0 -18.330 1.085 -1.206 0.00 0.00 C+0 HETATM 4 C UNK 0 -17.436 1.695 -0.444 0.00 0.00 C+0 HETATM 5 O UNK 0 -17.773 2.743 0.420 0.00 0.00 O+0 HETATM 6 C UNK 0 -18.140 2.399 1.730 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.021 1.268 -0.492 0.00 0.00 C+0 HETATM 8 O UNK 0 -15.222 1.881 0.252 0.00 0.00 O+0 HETATM 9 C UNK 0 -15.586 0.187 -1.361 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.161 -0.269 -1.412 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.669 -0.660 -0.080 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.587 -0.083 0.471 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.872 0.971 -0.298 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.134 -0.417 1.823 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.776 -1.004 1.924 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.659 -0.211 1.385 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.785 0.453 2.121 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.949 0.402 3.613 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.617 1.196 1.614 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.394 1.112 0.151 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.214 1.922 -0.255 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.057 1.398 -0.670 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.919 -0.086 -0.732 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.928 2.235 -1.128 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.670 2.172 -0.366 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.985 0.901 -0.201 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.806 0.704 -0.820 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.290 1.824 -1.647 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.046 -0.568 -0.642 0.00 0.00 C+0 HETATM 30 C UNK 0 1.357 -0.309 -0.098 0.00 0.00 C+0 HETATM 31 C UNK 0 1.997 -1.657 0.087 0.00 0.00 C+0 HETATM 32 C UNK 0 2.569 -1.995 1.270 0.00 0.00 C+0 HETATM 33 C UNK 0 2.535 -0.984 2.330 0.00 0.00 C+0 HETATM 34 C UNK 0 3.102 -3.346 1.381 0.00 0.00 C+0 HETATM 35 C UNK 0 4.533 -3.558 1.649 0.00 0.00 C+0 HETATM 36 C UNK 0 5.497 -3.052 0.642 0.00 0.00 C+0 HETATM 37 C UNK 0 6.023 -3.840 -0.263 0.00 0.00 C+0 HETATM 38 C UNK 0 5.614 -5.295 -0.259 0.00 0.00 C+0 HETATM 39 C UNK 0 7.010 -3.443 -1.262 0.00 0.00 C+0 HETATM 40 C UNK 0 7.566 -2.056 -1.239 0.00 0.00 C+0 HETATM 41 C UNK 0 6.571 -0.975 -1.331 0.00 0.00 C+0 HETATM 42 C UNK 0 6.662 0.173 -0.707 0.00 0.00 C+0 HETATM 43 C UNK 0 5.438 1.101 -0.994 0.00 0.00 C+0 HETATM 44 C UNK 0 7.706 0.756 0.067 0.00 0.00 C+0 HETATM 45 C UNK 0 9.071 0.271 0.318 0.00 0.00 C+0 HETATM 46 C UNK 0 9.912 0.131 -0.873 0.00 0.00 C+0 HETATM 47 C UNK 0 10.733 -0.852 -1.152 0.00 0.00 C+0 HETATM 48 C UNK 0 10.921 -2.018 -0.222 0.00 0.00 C+0 HETATM 49 C UNK 0 11.495 -0.864 -2.438 0.00 0.00 C+0 HETATM 50 C UNK 0 12.971 -0.899 -2.274 0.00 0.00 C+0 HETATM 51 C UNK 0 13.553 0.241 -1.547 0.00 0.00 C+0 HETATM 52 C UNK 0 14.377 0.106 -0.516 0.00 0.00 C+0 HETATM 53 C UNK 0 14.777 -1.219 -0.014 0.00 0.00 C+0 HETATM 54 C UNK 0 14.896 1.357 0.124 0.00 0.00 C+0 HETATM 55 C UNK 0 16.391 1.371 -0.019 0.00 0.00 C+0 HETATM 56 C UNK 0 17.019 2.580 0.595 0.00 0.00 C+0 HETATM 57 C UNK 0 17.940 2.420 1.527 0.00 0.00 C+0 HETATM 58 C UNK 0 18.569 3.628 2.145 0.00 0.00 C+0 HETATM 59 C UNK 0 18.355 1.061 1.942 0.00 0.00 C+0 HETATM 60 C UNK 0 -16.489 -0.408 -2.111 0.00 0.00 C+0 HETATM 61 C UNK 0 -16.090 -1.514 -3.009 0.00 0.00 C+0 HETATM 62 C UNK 0 -17.899 -0.011 -2.089 0.00 0.00 C+0 HETATM 63 O UNK 0 -18.766 -0.584 -2.808 0.00 0.00 O+0 HETATM 64 H UNK 0 -21.255 2.792 -1.255 0.00 0.00 H+0 HETATM 65 H UNK 0 -19.804 3.418 -0.459 0.00 0.00 H+0 HETATM 66 H UNK 0 -19.858 3.281 -2.244 0.00 0.00 H+0 HETATM 67 H UNK 0 -19.044 1.735 1.758 0.00 0.00 H+0 HETATM 68 H UNK 0 -17.291 1.830 2.193 0.00 0.00 H+0 HETATM 69 H UNK 0 -18.400 3.297 2.339 0.00 0.00 H+0 HETATM 70 H UNK 0 -14.095 -1.177 -2.083 0.00 0.00 H+0 HETATM 71 H UNK 0 -13.573 0.511 -1.923 0.00 0.00 H+0 HETATM 72 H UNK 0 -14.161 -1.425 0.498 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.150 1.503 0.367 0.00 0.00 H+0 HETATM 74 H UNK 0 -11.329 0.571 -1.160 0.00 0.00 H+0 HETATM 75 H UNK 0 -12.652 1.730 -0.606 0.00 0.00 H+0 HETATM 76 H UNK 0 -12.249 0.492 2.469 0.00 0.00 H+0 HETATM 77 H UNK 0 -12.887 -1.148 2.266 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.526 -1.284 2.981 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.835 -2.010 1.385 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.518 -0.168 0.318 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.506 -0.569 3.979 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.998 0.523 3.888 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.364 1.194 4.125 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.756 2.257 1.897 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.733 0.838 2.178 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.297 1.560 -0.365 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.300 0.117 -0.263 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.247 3.025 -0.227 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.000 -0.431 -1.226 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.748 -0.515 -1.378 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.961 -0.546 0.271 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.286 3.313 -1.061 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.751 2.116 -2.233 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.014 2.987 -0.756 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.922 2.550 0.685 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.380 0.091 0.409 0.00 0.00 H+0 HETATM 97 H UNK 0 0.647 1.489 -2.148 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.040 2.731 -1.089 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.986 2.042 -2.503 0.00 0.00 H+0 HETATM 100 H UNK 0 0.054 -1.081 -1.612 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.553 -1.257 0.042 0.00 0.00 H+0 HETATM 102 H UNK 0 1.944 0.389 -0.678 0.00 0.00 H+0 HETATM 103 H UNK 0 1.202 0.152 0.914 0.00 0.00 H+0 HETATM 104 H UNK 0 1.988 -2.344 -0.745 0.00 0.00 H+0 HETATM 105 H UNK 0 3.167 -1.248 3.208 0.00 0.00 H+0 HETATM 106 H UNK 0 1.502 -0.849 2.728 0.00 0.00 H+0 HETATM 107 H UNK 0 2.910 0.016 2.004 0.00 0.00 H+0 HETATM 108 H UNK 0 2.820 -3.935 0.457 0.00 0.00 H+0 HETATM 109 H UNK 0 2.499 -3.891 2.184 0.00 0.00 H+0 HETATM 110 H UNK 0 4.745 -3.039 2.643 0.00 0.00 H+0 HETATM 111 H UNK 0 4.754 -4.619 1.861 0.00 0.00 H+0 HETATM 112 H UNK 0 5.758 -2.020 0.693 0.00 0.00 H+0 HETATM 113 H UNK 0 6.194 -5.844 -1.050 0.00 0.00 H+0 HETATM 114 H UNK 0 4.535 -5.362 -0.599 0.00 0.00 H+0 HETATM 115 H UNK 0 5.826 -5.763 0.692 0.00 0.00 H+0 HETATM 116 H UNK 0 7.926 -4.122 -1.173 0.00 0.00 H+0 HETATM 117 H UNK 0 6.649 -3.692 -2.313 0.00 0.00 H+0 HETATM 118 H UNK 0 8.122 -2.003 -0.269 0.00 0.00 H+0 HETATM 119 H UNK 0 8.294 -1.898 -2.062 0.00 0.00 H+0 HETATM 120 H UNK 0 5.675 -1.135 -1.976 0.00 0.00 H+0 HETATM 121 H UNK 0 5.724 2.139 -0.786 0.00 0.00 H+0 HETATM 122 H UNK 0 5.097 0.915 -2.007 0.00 0.00 H+0 HETATM 123 H UNK 0 4.636 0.817 -0.283 0.00 0.00 H+0 HETATM 124 H UNK 0 7.270 1.128 1.100 0.00 0.00 H+0 HETATM 125 H UNK 0 7.888 1.843 -0.369 0.00 0.00 H+0 HETATM 126 H UNK 0 9.086 -0.559 1.032 0.00 0.00 H+0 HETATM 127 H UNK 0 9.645 1.112 0.926 0.00 0.00 H+0 HETATM 128 H UNK 0 9.837 0.951 -1.612 0.00 0.00 H+0 HETATM 129 H UNK 0 10.257 -2.828 -0.521 0.00 0.00 H+0 HETATM 130 H UNK 0 10.749 -1.680 0.810 0.00 0.00 H+0 HETATM 131 H UNK 0 11.970 -2.403 -0.343 0.00 0.00 H+0 HETATM 132 H UNK 0 11.202 -1.770 -3.049 0.00 0.00 H+0 HETATM 133 H UNK 0 11.216 0.036 -3.035 0.00 0.00 H+0 HETATM 134 H UNK 0 13.304 -1.878 -1.837 0.00 0.00 H+0 HETATM 135 H UNK 0 13.409 -0.868 -3.322 0.00 0.00 H+0 HETATM 136 H UNK 0 13.290 1.244 -1.877 0.00 0.00 H+0 HETATM 137 H UNK 0 13.959 -1.647 0.640 0.00 0.00 H+0 HETATM 138 H UNK 0 15.674 -1.134 0.664 0.00 0.00 H+0 HETATM 139 H UNK 0 15.046 -1.893 -0.854 0.00 0.00 H+0 HETATM 140 H UNK 0 14.586 1.391 1.196 0.00 0.00 H+0 HETATM 141 H UNK 0 14.489 2.265 -0.372 0.00 0.00 H+0 HETATM 142 H UNK 0 16.619 1.392 -1.105 0.00 0.00 H+0 HETATM 143 H UNK 0 16.830 0.459 0.400 0.00 0.00 H+0 HETATM 144 H UNK 0 16.733 3.560 0.291 0.00 0.00 H+0 HETATM 145 H UNK 0 17.834 4.395 2.389 0.00 0.00 H+0 HETATM 146 H UNK 0 19.276 4.055 1.399 0.00 0.00 H+0 HETATM 147 H UNK 0 19.148 3.323 3.036 0.00 0.00 H+0 HETATM 148 H UNK 0 19.103 1.178 2.781 0.00 0.00 H+0 HETATM 149 H UNK 0 18.868 0.523 1.092 0.00 0.00 H+0 HETATM 150 H UNK 0 17.498 0.452 2.319 0.00 0.00 H+0 HETATM 151 H UNK 0 -16.952 -1.834 -3.671 0.00 0.00 H+0 HETATM 152 H UNK 0 -15.854 -2.424 -2.400 0.00 0.00 H+0 HETATM 153 H UNK 0 -15.287 -1.241 -3.708 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 CONECT 3 2 4 62 CONECT 4 3 5 7 CONECT 5 4 6 CONECT 6 5 67 68 69 CONECT 7 4 8 9 CONECT 8 7 CONECT 9 7 10 60 CONECT 10 9 11 70 71 CONECT 11 10 12 72 CONECT 12 11 13 14 CONECT 13 12 73 74 75 CONECT 14 12 15 76 77 CONECT 15 14 16 78 79 CONECT 16 15 17 80 CONECT 17 16 18 19 CONECT 18 17 81 82 83 CONECT 19 17 20 84 85 CONECT 20 19 21 86 87 CONECT 21 20 22 88 CONECT 22 21 23 24 CONECT 23 22 89 90 91 CONECT 24 22 25 92 93 CONECT 25 24 26 94 95 CONECT 26 25 27 96 CONECT 27 26 28 29 CONECT 28 27 97 98 99 CONECT 29 27 30 100 101 CONECT 30 29 31 102 103 CONECT 31 30 32 104 CONECT 32 31 33 34 CONECT 33 32 105 106 107 CONECT 34 32 35 108 109 CONECT 35 34 36 110 111 CONECT 36 35 37 112 CONECT 37 36 38 39 CONECT 38 37 113 114 115 CONECT 39 37 40 116 117 CONECT 40 39 41 118 119 CONECT 41 40 42 120 CONECT 42 41 43 44 CONECT 43 42 121 122 123 CONECT 44 42 45 124 125 CONECT 45 44 46 126 127 CONECT 46 45 47 128 CONECT 47 46 48 49 CONECT 48 47 129 130 131 CONECT 49 47 50 132 133 CONECT 50 49 51 134 135 CONECT 51 50 52 136 CONECT 52 51 53 54 CONECT 53 52 137 138 139 CONECT 54 52 55 140 141 CONECT 55 54 56 142 143 CONECT 56 55 57 144 CONECT 57 56 58 59 CONECT 58 57 145 146 147 CONECT 59 57 148 149 150 CONECT 60 9 61 62 CONECT 61 60 151 152 153 CONECT 62 60 63 3 CONECT 63 62 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 6 CONECT 68 6 CONECT 69 6 CONECT 70 10 CONECT 71 10 CONECT 72 11 CONECT 73 13 CONECT 74 13 CONECT 75 13 CONECT 76 14 CONECT 77 14 CONECT 78 15 CONECT 79 15 CONECT 80 16 CONECT 81 18 CONECT 82 18 CONECT 83 18 CONECT 84 19 CONECT 85 19 CONECT 86 20 CONECT 87 20 CONECT 88 21 CONECT 89 23 CONECT 90 23 CONECT 91 23 CONECT 92 24 CONECT 93 24 CONECT 94 25 CONECT 95 25 CONECT 96 26 CONECT 97 28 CONECT 98 28 CONECT 99 28 CONECT 100 29 CONECT 101 29 CONECT 102 30 CONECT 103 30 CONECT 104 31 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 36 CONECT 113 38 CONECT 114 38 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 41 CONECT 121 43 CONECT 122 43 CONECT 123 43 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 46 CONECT 129 48 CONECT 130 48 CONECT 131 48 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 53 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 58 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 59 CONECT 151 61 CONECT 152 61 CONECT 153 61 MASTER 0 0 0 0 0 0 0 0 153 0 306 0 END SMILES for NP0004806 (Coenzyme Q10)[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C(C(=O)C(OC([H])([H])[H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] INCHI for NP0004806 (Coenzyme Q10)InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ 3D Structure for NP0004806 (Coenzyme Q10) | 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| Synonyms |
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| Chemical Formula | C59H90O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 863.3435 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 862.68391 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | ubisemiquinone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ACTIUHUUMQJHFO-NBZSDRGLSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Quinone and hydroquinone lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Ubiquinones | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001577 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0002139 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 13628299 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Coenzyme Q10 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5926222 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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