Showing metabocard for 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA (HMDB0062249)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-16 03:38:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062249 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is classified as a member of the Very long-chain fatty acyl CoAs. Very long-chain fatty acyl CoAs are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is considered to be practically insoluble (in water) and acidic. 9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA is a fatty ester lipid molecule | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)
Mrv1652303161704382D
86 88 0 0 1 0 999 V2000
7.2365 18.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 17.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 18.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 17.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2661 18.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 18.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 17.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3167 17.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 16.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 16.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 16.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 15.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 13.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 13.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 13.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 12.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 13.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0467 14.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 14.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8568 14.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1269 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3969 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1269 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6669 12.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3969 11.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 10.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7471 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0172 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8273 12.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3674 11.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0973 12.8141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.9075 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1775 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9877 13.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2577 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7176 15.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0678 14.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3379 15.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1480 15.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4181 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8780 17.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2282 16.7118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9581 15.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7683 16.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4982 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7187 17.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2778 17.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7683 18.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5784 18.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8485 19.2064 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.0689 19.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6280 18.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1185 19.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9286 20.1418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.7727 20.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0846 19.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7388 20.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0088 21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8190 21.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3122 21.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4213 20.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1436 21.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7946 21.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8906 20.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6129 21.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2153 20.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8652 19.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1861 19.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0048 18.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6884 18.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8698 18.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5488 19.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0465 19.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9877 21.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7069 22.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5514 22.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1690 21.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5676 21.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7704 22.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1966 23.4089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.6228 24.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4902 23.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9030 22.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 4 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 1 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
62 61 1 6 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 6 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
67 76 1 0 0 0 0
70 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
77 80 1 0 0 0 0
62 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
83 86 2 0 0 0 0
M END
3D MOL for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)HMDB0062249
RDKit 3D
9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA
147149 0 0 0 0 0 0 0 0999 V2000
18.5515 0.8035 3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1287 -0.1979 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8690 -0.0863 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4093 0.0426 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9410 -0.2886 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3024 0.0706 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4411 0.7524 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 1.0966 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9117 0.5188 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2131 -0.4849 -2.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6954 -0.4953 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5116 -1.6492 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2413 -1.5307 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1316 -0.1361 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8376 -0.0432 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 0.5915 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7698 1.2861 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0107 0.7574 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 0.5037 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -0.4309 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -0.3763 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 -1.1945 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -0.9302 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -1.4960 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -2.4348 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -1.0061 -2.1226 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -0.4625 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 0.7636 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 1.0140 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 0.1360 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -1.1996 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 0.5792 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.8141 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 1.3836 0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 0.4715 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 0.7128 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -0.7978 0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2762 -1.7462 -0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 -0.5902 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1188 0.3772 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -1.9055 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 0.0155 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6543 0.3001 -0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 0.9635 -2.2004 P 0 0 0 0 0 5 0 0 0 0 0 0
-7.1224 0.8449 -3.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 2.5415 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5839 0.0258 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4302 0.3496 -1.0568 P 0 0 0 0 0 5 0 0 0 0 0 0
-11.1998 1.7270 -1.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3887 0.9076 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6437 -0.5539 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6347 -1.0256 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0053 -0.5810 1.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9958 -0.9690 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9885 0.0114 0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.0327 0.0771 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.3462 0.3330 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9948 0.2963 -1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.1093 0.0156 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1948 -0.1516 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4727 -0.0292 -4.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.1013 -0.4266 -4.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9126 -0.5535 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8171 -0.3990 -2.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.8975 -0.1157 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1172 -0.6231 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9106 -0.0078 2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5834 -0.5397 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2823 -1.4387 3.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1882 -0.5868 4.9307 P 0 0 0 0 0 5 0 0 0 0 0 0
-13.6778 0.8549 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2131 -1.2926 6.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6247 -0.4896 5.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7679 1.4465 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0020 0.2095 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2292 1.4345 3.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9969 -1.2753 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2690 -0.0681 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3857 -0.8948 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4148 0.8739 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9167 -0.7021 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1009 1.0780 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7419 -0.3687 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0297 -1.5131 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2637 -0.1513 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8064 0.9249 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4120 1.4352 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0198 2.2281 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1249 1.2055 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6090 -1.2462 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3102 0.4582 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2273 -0.8073 -3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5532 -2.6712 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0996 -2.3546 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9463 -0.0103 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2546 0.6663 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7534 -0.5493 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8880 0.6469 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1821 2.2979 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7613 1.7643 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3442 1.5317 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.1993 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.1565 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 1.4855 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -0.2223 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 -1.4749 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 -0.8950 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6216 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 -2.2564 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -0.8022 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 0.2269 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.2075 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -1.3448 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -0.2308 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 0.8043 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 1.6892 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 -1.8678 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 0.9104 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -0.1849 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 2.3202 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 2.5063 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 0.0302 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -1.2836 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -1.8063 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 1.1969 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 0.8284 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 -0.2386 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 -2.4777 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 -2.5541 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4597 -1.7246 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 -0.6619 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 0.9644 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9159 2.9893 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4812 0.5345 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8272 -0.6710 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5694 -2.1483 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9229 0.5828 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4295 0.9814 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8048 0.5489 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9263 0.8805 -4.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9833 -0.8750 -4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0560 -0.7770 -4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2483 -1.7354 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6791 -0.6517 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5781 0.5304 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1117 -1.3835 5.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6129 -0.4529 6.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 3
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
55 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
70 73 1 0
68 53 1 0
65 56 1 0
65 59 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
11 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
14 96 1 0
15 97 1 0
16 98 1 0
17 99 1 0
17100 1 0
18101 1 0
18102 1 0
19103 1 0
19104 1 0
20105 1 0
20106 1 0
21107 1 0
21108 1 0
22109 1 0
22110 1 0
23111 1 0
23112 1 0
27113 1 0
27114 1 0
28115 1 0
28116 1 0
31117 1 0
32118 1 0
32119 1 0
33120 1 0
33121 1 0
36122 1 0
37123 1 1
38124 1 0
40125 1 0
40126 1 0
40127 1 0
41128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
46133 1 0
50134 1 0
52135 1 0
52136 1 0
53137 1 6
55138 1 1
57139 1 0
61140 1 0
61141 1 0
63142 1 0
66143 1 0
67144 1 0
68145 1 0
72146 1 0
73147 1 0
M END
3D SDF for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)
Mrv1652303161704382D
86 88 0 0 1 0 999 V2000
7.2365 18.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 17.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 18.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 17.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2661 18.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 18.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 17.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3167 17.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 16.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 16.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 16.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 15.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 13.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 13.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 13.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 12.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7766 13.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0467 14.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 14.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8568 14.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1269 15.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3969 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1269 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6669 12.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3969 11.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9370 10.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7471 11.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0172 11.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8273 12.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3674 11.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0973 12.8141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.9075 12.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1775 13.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9877 13.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2577 14.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7176 15.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0678 14.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3379 15.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1480 15.7763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4181 16.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8780 17.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2282 16.7118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9581 15.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7683 16.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4982 17.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7187 17.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2778 17.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7683 18.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5784 18.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8485 19.2064 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.0689 19.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6280 18.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1185 19.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9286 20.1418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.7727 20.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0846 19.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7388 20.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0088 21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8190 21.2332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3122 21.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4213 20.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1436 21.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7946 21.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8906 20.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6129 21.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2153 20.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8652 19.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1861 19.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0048 18.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6884 18.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8698 18.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5488 19.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0465 19.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9877 21.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7069 22.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5514 22.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1690 21.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5676 21.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7704 22.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1966 23.4089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.6228 24.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4902 23.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9030 22.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 4 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 4 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 1 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
62 61 1 6 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 6 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
67 76 1 0 0 0 0
70 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
77 80 1 0 0 0 0
62 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
83 86 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062249
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11?,15-14-,18-17-/t34-,38?,39?,40+,44-/m1/s1
> <INCHI_KEY>
OKOXEYTYHDPTEW-BDTIKYAMSA-N
> <FORMULA>
C45H74N7O17P3S
> <MOLECULAR_WEIGHT>
1110.1
> <EXACT_MASS>
1109.407476119
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
111.49339949972473
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
> <ALOGPS_LOGP>
4.56
> <JCHEM_LOGP>
2.969442779639569
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8864429258961062
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191568826489903
> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740967
> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996
> <JCHEM_REFRACTIVITY>
278.9657
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)HMDB0062249
RDKit 3D
9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA
147149 0 0 0 0 0 0 0 0999 V2000
18.5515 0.8035 3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1287 -0.1979 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8690 -0.0863 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4093 0.0426 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9410 -0.2886 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3024 0.0706 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4411 0.7524 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1759 1.0966 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9117 0.5188 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2131 -0.4849 -2.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6954 -0.4953 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5116 -1.6492 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2413 -1.5307 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1316 -0.1361 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8376 -0.0432 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7604 0.5915 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7698 1.2861 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0107 0.7574 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 0.5037 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -0.4309 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -0.3763 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 -1.1945 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -0.9302 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -1.4960 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -2.4348 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -1.0061 -2.1226 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 -0.4625 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 0.7636 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 1.0140 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 0.1360 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -1.1996 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 0.5792 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.8141 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 1.3836 0.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 0.4715 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 0.7128 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -0.7978 0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2762 -1.7462 -0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 -0.5902 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1188 0.3772 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -1.9055 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 0.0155 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6543 0.3001 -0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 0.9635 -2.2004 P 0 0 0 0 0 5 0 0 0 0 0 0
-7.1224 0.8449 -3.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 2.5415 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5839 0.0258 -2.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4302 0.3496 -1.0568 P 0 0 0 0 0 5 0 0 0 0 0 0
-11.1998 1.7270 -1.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3887 0.9076 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6437 -0.5539 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6347 -1.0256 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0053 -0.5810 1.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9958 -0.9690 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9885 0.0114 0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.0327 0.0771 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.3462 0.3330 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9948 0.2963 -1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.1093 0.0156 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1948 -0.1516 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4727 -0.0292 -4.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.1013 -0.4266 -4.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.9126 -0.5535 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8171 -0.3990 -2.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.8975 -0.1157 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1172 -0.6231 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9106 -0.0078 2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5834 -0.5397 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2823 -1.4387 3.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1882 -0.5868 4.9307 P 0 0 0 0 0 5 0 0 0 0 0 0
-13.6778 0.8549 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2131 -1.2926 6.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6247 -0.4896 5.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7679 1.4465 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0020 0.2095 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2292 1.4345 3.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9969 -1.2753 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2690 -0.0681 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3857 -0.8948 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4148 0.8739 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9167 -0.7021 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1009 1.0780 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7419 -0.3687 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0297 -1.5131 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2637 -0.1513 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8064 0.9249 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4120 1.4352 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0198 2.2281 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1249 1.2055 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6090 -1.2462 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3102 0.4582 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2273 -0.8073 -3.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5532 -2.6712 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0996 -2.3546 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9463 -0.0103 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2546 0.6663 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7534 -0.5493 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8880 0.6469 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1821 2.2979 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7613 1.7643 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3442 1.5317 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.1993 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 0.1565 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 1.4855 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -0.2223 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 -1.4749 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 -0.8950 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6216 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 -2.2564 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -0.8022 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 0.2269 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.2075 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -1.3448 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -0.2308 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 0.8043 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 1.6892 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 -1.8678 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 0.9104 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -0.1849 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 2.3202 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 2.5063 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 0.0302 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -1.2836 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -1.8063 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 1.1969 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 0.8284 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 -0.2386 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 -2.4777 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 -2.5541 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4597 -1.7246 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 -0.6619 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 0.9644 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9159 2.9893 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4812 0.5345 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8272 -0.6710 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5694 -2.1483 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9229 0.5828 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4295 0.9814 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8048 0.5489 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9263 0.8805 -4.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9833 -0.8750 -4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0560 -0.7770 -4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2483 -1.7354 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6791 -0.6517 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5781 0.5304 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1117 -1.3835 5.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6129 -0.4529 6.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 3
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 3
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 3
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
55 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
70 73 1 0
68 53 1 0
65 56 1 0
65 59 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
4 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
6 85 1 0
7 86 1 0
8 87 1 0
8 88 1 0
9 89 1 0
10 90 1 0
11 91 1 0
11 92 1 0
12 93 1 0
13 94 1 0
14 95 1 0
14 96 1 0
15 97 1 0
16 98 1 0
17 99 1 0
17100 1 0
18101 1 0
18102 1 0
19103 1 0
19104 1 0
20105 1 0
20106 1 0
21107 1 0
21108 1 0
22109 1 0
22110 1 0
23111 1 0
23112 1 0
27113 1 0
27114 1 0
28115 1 0
28116 1 0
31117 1 0
32118 1 0
32119 1 0
33120 1 0
33121 1 0
36122 1 0
37123 1 1
38124 1 0
40125 1 0
40126 1 0
40127 1 0
41128 1 0
41129 1 0
41130 1 0
42131 1 0
42132 1 0
46133 1 0
50134 1 0
52135 1 0
52136 1 0
53137 1 6
55138 1 1
57139 1 0
61140 1 0
61141 1 0
63142 1 0
66143 1 0
67144 1 0
68145 1 0
72146 1 0
73147 1 0
M END
PDB for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)HEADER PROTEIN 16-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAR-17 0 HETATM 1 H UNK 0 13.508 34.397 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 13.004 32.942 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.492 32.651 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.484 33.815 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.971 33.524 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.963 34.688 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.451 34.397 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.012 31.777 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 15.525 32.068 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 13.508 30.322 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.996 30.031 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 10.988 31.195 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 11.492 28.576 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 9.980 28.285 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 12.500 27.412 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.996 25.957 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 10.484 25.666 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 13.004 24.793 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 12.500 23.337 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 14.516 25.084 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.020 26.539 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 14.012 27.703 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 16.533 26.830 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 17.037 28.285 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 17.541 25.666 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 17.037 24.211 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.045 23.046 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.541 21.591 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.549 20.427 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.061 20.718 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.565 22.173 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.078 22.464 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 23.086 21.300 0.000 0.00 0.00 O+0 HETATM 34 S UNK 0 22.582 23.920 0.000 0.00 0.00 S+0 HETATM 35 C UNK 0 24.094 24.211 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 24.598 25.666 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 26.110 25.957 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 26.614 27.412 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 25.606 28.576 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 28.127 27.703 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.631 29.158 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 30.143 29.449 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 30.647 30.904 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 29.639 32.068 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 32.159 31.195 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 31.655 29.740 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 33.167 30.031 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 32.663 32.651 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 31.208 33.155 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 34.119 32.146 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.167 34.106 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 34.680 34.397 0.000 0.00 0.00 O+0 HETATM 53 P UNK 0 35.184 35.852 0.000 0.00 0.00 P+0 HETATM 54 O UNK 0 33.729 36.356 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 36.639 35.348 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 35.688 37.307 0.000 0.00 0.00 O+0 HETATM 57 P UNK 0 37.200 37.598 0.000 0.00 0.00 P+0 HETATM 58 O UNK 0 36.909 39.110 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 37.491 36.086 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 38.712 37.889 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 39.216 39.344 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 40.729 39.635 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 39.783 40.851 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 41.853 38.583 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 43.201 39.327 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 44.417 40.273 0.000 0.00 0.00 H+0 HETATM 67 N UNK 0 44.596 38.674 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 45.944 39.418 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 47.068 38.365 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 46.415 36.971 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 47.014 35.552 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 48.542 35.362 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 46.085 34.324 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 44.557 34.515 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 43.958 35.933 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 44.887 37.161 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 42.910 40.839 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 42.386 42.287 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 43.963 41.964 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 41.382 41.030 0.000 0.00 0.00 C+0 HETATM 81 H UNK 0 42.126 39.682 0.000 0.00 0.00 H+0 HETATM 82 O UNK 0 40.638 42.378 0.000 0.00 0.00 O+0 HETATM 83 P UNK 0 41.434 43.697 0.000 0.00 0.00 P+0 HETATM 84 O UNK 0 42.229 45.015 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 40.115 44.492 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 42.752 42.901 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 CONECT 8 2 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 CONECT 52 51 53 CONECT 53 52 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 61 CONECT 61 60 62 CONECT 62 61 63 64 80 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 67 77 CONECT 66 65 CONECT 67 65 68 76 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 76 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 67 70 CONECT 77 65 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 62 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 85 86 CONECT 84 83 CONECT 85 83 CONECT 86 83 MASTER 0 0 0 0 0 0 0 0 86 0 176 0 END 3D PDB for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)COMPND HMDB0062249 HETATM 1 C1 UNL 1 18.551 0.803 3.198 1.00 0.00 C HETATM 2 C2 UNL 1 19.129 -0.198 2.293 1.00 0.00 C HETATM 3 C3 UNL 1 18.869 -0.086 0.819 1.00 0.00 C HETATM 4 C4 UNL 1 17.409 0.043 0.506 1.00 0.00 C HETATM 5 C5 UNL 1 16.941 -0.289 -0.807 1.00 0.00 C HETATM 6 C6 UNL 1 17.302 0.071 -2.141 1.00 0.00 C HETATM 7 C7 UNL 1 16.441 0.752 -2.966 1.00 0.00 C HETATM 8 C8 UNL 1 15.176 1.097 -2.333 1.00 0.00 C HETATM 9 C9 UNL 1 13.912 0.519 -2.402 1.00 0.00 C HETATM 10 C10 UNL 1 13.213 -0.485 -2.879 1.00 0.00 C HETATM 11 C11 UNL 1 11.695 -0.495 -2.507 1.00 0.00 C HETATM 12 C12 UNL 1 11.512 -1.649 -1.610 1.00 0.00 C HETATM 13 C13 UNL 1 11.241 -1.531 -0.305 1.00 0.00 C HETATM 14 C14 UNL 1 11.132 -0.136 0.229 1.00 0.00 C HETATM 15 C15 UNL 1 9.838 -0.043 0.932 1.00 0.00 C HETATM 16 C16 UNL 1 8.760 0.591 0.519 1.00 0.00 C HETATM 17 C17 UNL 1 8.770 1.286 -0.747 1.00 0.00 C HETATM 18 C18 UNL 1 8.011 0.757 -1.900 1.00 0.00 C HETATM 19 C19 UNL 1 6.629 0.504 -2.042 1.00 0.00 C HETATM 20 C20 UNL 1 5.717 -0.431 -1.378 1.00 0.00 C HETATM 21 C21 UNL 1 5.601 -0.376 0.075 1.00 0.00 C HETATM 22 C22 UNL 1 4.593 -1.194 0.845 1.00 0.00 C HETATM 23 C23 UNL 1 3.163 -0.930 0.369 1.00 0.00 C HETATM 24 C24 UNL 1 2.921 -1.496 -0.945 1.00 0.00 C HETATM 25 O1 UNL 1 3.651 -2.435 -1.333 1.00 0.00 O HETATM 26 S1 UNL 1 1.652 -1.006 -2.123 1.00 0.00 S HETATM 27 C25 UNL 1 0.232 -0.463 -1.113 1.00 0.00 C HETATM 28 C26 UNL 1 0.458 0.764 -0.336 1.00 0.00 C HETATM 29 N1 UNL 1 -0.568 1.014 0.700 1.00 0.00 N HETATM 30 C27 UNL 1 -0.988 0.136 1.497 1.00 0.00 C HETATM 31 O2 UNL 1 -0.592 -1.200 1.578 1.00 0.00 O HETATM 32 C28 UNL 1 -2.035 0.579 2.482 1.00 0.00 C HETATM 33 C29 UNL 1 -2.700 1.814 1.827 1.00 0.00 C HETATM 34 N2 UNL 1 -3.140 1.384 0.591 1.00 0.00 N HETATM 35 C30 UNL 1 -3.732 0.471 -0.002 1.00 0.00 C HETATM 36 O3 UNL 1 -3.851 0.713 -1.426 1.00 0.00 O HETATM 37 C31 UNL 1 -4.336 -0.798 0.422 1.00 0.00 C HETATM 38 O4 UNL 1 -4.276 -1.746 -0.633 1.00 0.00 O HETATM 39 C32 UNL 1 -5.844 -0.590 0.675 1.00 0.00 C HETATM 40 C33 UNL 1 -6.119 0.377 1.780 1.00 0.00 C HETATM 41 C34 UNL 1 -6.527 -1.906 0.971 1.00 0.00 C HETATM 42 C35 UNL 1 -6.352 0.016 -0.637 1.00 0.00 C HETATM 43 O5 UNL 1 -7.654 0.300 -0.679 1.00 0.00 O HETATM 44 P1 UNL 1 -8.117 0.963 -2.200 1.00 0.00 P HETATM 45 O6 UNL 1 -7.122 0.845 -3.248 1.00 0.00 O HETATM 46 O7 UNL 1 -8.659 2.542 -2.005 1.00 0.00 O HETATM 47 O8 UNL 1 -9.584 0.026 -2.507 1.00 0.00 O HETATM 48 P2 UNL 1 -10.430 0.350 -1.057 1.00 0.00 P HETATM 49 O9 UNL 1 -11.200 1.727 -1.523 1.00 0.00 O HETATM 50 O10 UNL 1 -9.389 0.908 0.151 1.00 0.00 O HETATM 51 O11 UNL 1 -11.644 -0.554 -0.581 1.00 0.00 O HETATM 52 C36 UNL 1 -11.635 -1.026 0.783 1.00 0.00 C HETATM 53 C37 UNL 1 -13.005 -0.581 1.182 1.00 0.00 C HETATM 54 O12 UNL 1 -13.996 -0.969 0.241 1.00 0.00 O HETATM 55 C38 UNL 1 -14.988 0.011 0.724 1.00 0.00 C HETATM 56 N3 UNL 1 -16.033 0.077 -0.162 1.00 0.00 N HETATM 57 C39 UNL 1 -17.346 0.333 0.040 1.00 0.00 C HETATM 58 N4 UNL 1 -17.995 0.296 -1.134 1.00 0.00 N HETATM 59 C40 UNL 1 -17.109 0.016 -2.121 1.00 0.00 C HETATM 60 C41 UNL 1 -17.195 -0.152 -3.492 1.00 0.00 C HETATM 61 N5 UNL 1 -18.473 -0.029 -4.070 1.00 0.00 N HETATM 62 N6 UNL 1 -16.101 -0.427 -4.195 1.00 0.00 N HETATM 63 C42 UNL 1 -14.913 -0.554 -3.590 1.00 0.00 C HETATM 64 N7 UNL 1 -14.817 -0.399 -2.262 1.00 0.00 N HETATM 65 C43 UNL 1 -15.898 -0.116 -1.515 1.00 0.00 C HETATM 66 C44 UNL 1 -15.117 -0.623 2.074 1.00 0.00 C HETATM 67 O13 UNL 1 -15.911 -0.008 2.983 1.00 0.00 O HETATM 68 C45 UNL 1 -13.583 -0.540 2.487 1.00 0.00 C HETATM 69 O14 UNL 1 -13.282 -1.439 3.452 1.00 0.00 O HETATM 70 P3 UNL 1 -13.188 -0.587 4.931 1.00 0.00 P HETATM 71 O15 UNL 1 -13.678 0.855 4.767 1.00 0.00 O HETATM 72 O16 UNL 1 -14.213 -1.293 6.076 1.00 0.00 O HETATM 73 O17 UNL 1 -11.625 -0.490 5.517 1.00 0.00 O HETATM 74 H1 UNL 1 17.768 1.447 2.730 1.00 0.00 H HETATM 75 H2 UNL 1 18.002 0.210 4.031 1.00 0.00 H HETATM 76 H3 UNL 1 19.229 1.435 3.772 1.00 0.00 H HETATM 77 H4 UNL 1 18.997 -1.275 2.626 1.00 0.00 H HETATM 78 H5 UNL 1 20.269 -0.068 2.374 1.00 0.00 H HETATM 79 H6 UNL 1 19.386 -0.895 0.285 1.00 0.00 H HETATM 80 H7 UNL 1 19.415 0.874 0.475 1.00 0.00 H HETATM 81 H8 UNL 1 16.917 -0.702 1.237 1.00 0.00 H HETATM 82 H9 UNL 1 17.101 1.078 0.865 1.00 0.00 H HETATM 83 H10 UNL 1 15.742 -0.369 -0.747 1.00 0.00 H HETATM 84 H11 UNL 1 17.030 -1.513 -0.831 1.00 0.00 H HETATM 85 H12 UNL 1 18.264 -0.151 -2.573 1.00 0.00 H HETATM 86 H13 UNL 1 16.806 0.925 -3.961 1.00 0.00 H HETATM 87 H14 UNL 1 15.412 1.435 -1.222 1.00 0.00 H HETATM 88 H15 UNL 1 15.020 2.228 -2.737 1.00 0.00 H HETATM 89 H16 UNL 1 13.125 1.206 -1.792 1.00 0.00 H HETATM 90 H17 UNL 1 13.609 -1.246 -3.466 1.00 0.00 H HETATM 91 H18 UNL 1 11.310 0.458 -2.286 1.00 0.00 H HETATM 92 H19 UNL 1 11.227 -0.807 -3.502 1.00 0.00 H HETATM 93 H20 UNL 1 11.553 -2.671 -1.969 1.00 0.00 H HETATM 94 H21 UNL 1 11.100 -2.355 0.348 1.00 0.00 H HETATM 95 H22 UNL 1 11.946 -0.010 1.048 1.00 0.00 H HETATM 96 H23 UNL 1 11.255 0.666 -0.468 1.00 0.00 H HETATM 97 H24 UNL 1 9.753 -0.549 1.881 1.00 0.00 H HETATM 98 H25 UNL 1 7.888 0.647 1.209 1.00 0.00 H HETATM 99 H26 UNL 1 8.182 2.298 -0.501 1.00 0.00 H HETATM 100 H27 UNL 1 9.761 1.764 -1.046 1.00 0.00 H HETATM 101 H28 UNL 1 8.344 1.532 -2.758 1.00 0.00 H HETATM 102 H29 UNL 1 8.574 -0.199 -2.302 1.00 0.00 H HETATM 103 H30 UNL 1 6.569 0.157 -3.222 1.00 0.00 H HETATM 104 H31 UNL 1 6.029 1.486 -2.225 1.00 0.00 H HETATM 105 H32 UNL 1 4.671 -0.222 -1.863 1.00 0.00 H HETATM 106 H33 UNL 1 5.971 -1.475 -1.768 1.00 0.00 H HETATM 107 H34 UNL 1 6.590 -0.895 0.444 1.00 0.00 H HETATM 108 H35 UNL 1 5.601 0.622 0.498 1.00 0.00 H HETATM 109 H36 UNL 1 4.811 -2.256 0.883 1.00 0.00 H HETATM 110 H37 UNL 1 4.686 -0.802 1.918 1.00 0.00 H HETATM 111 H38 UNL 1 3.137 0.227 0.271 1.00 0.00 H HETATM 112 H39 UNL 1 2.466 -1.207 1.142 1.00 0.00 H HETATM 113 H40 UNL 1 -0.119 -1.345 -0.582 1.00 0.00 H HETATM 114 H41 UNL 1 -0.579 -0.231 -1.868 1.00 0.00 H HETATM 115 H42 UNL 1 1.389 0.804 0.189 1.00 0.00 H HETATM 116 H43 UNL 1 0.479 1.689 -1.015 1.00 0.00 H HETATM 117 H44 UNL 1 -1.353 -1.868 1.289 1.00 0.00 H HETATM 118 H45 UNL 1 -1.456 0.910 3.406 1.00 0.00 H HETATM 119 H46 UNL 1 -2.708 -0.185 2.794 1.00 0.00 H HETATM 120 H47 UNL 1 -3.351 2.320 2.524 1.00 0.00 H HETATM 121 H48 UNL 1 -1.804 2.506 1.696 1.00 0.00 H HETATM 122 H49 UNL 1 -3.507 0.030 -2.055 1.00 0.00 H HETATM 123 H50 UNL 1 -3.935 -1.284 1.273 1.00 0.00 H HETATM 124 H51 UNL 1 -3.346 -1.806 -0.913 1.00 0.00 H HETATM 125 H52 UNL 1 -5.431 1.197 1.921 1.00 0.00 H HETATM 126 H53 UNL 1 -7.140 0.828 1.616 1.00 0.00 H HETATM 127 H54 UNL 1 -6.234 -0.239 2.722 1.00 0.00 H HETATM 128 H55 UNL 1 -5.863 -2.478 1.701 1.00 0.00 H HETATM 129 H56 UNL 1 -6.666 -2.554 0.089 1.00 0.00 H HETATM 130 H57 UNL 1 -7.460 -1.725 1.531 1.00 0.00 H HETATM 131 H58 UNL 1 -6.078 -0.662 -1.471 1.00 0.00 H HETATM 132 H59 UNL 1 -5.768 0.964 -0.785 1.00 0.00 H HETATM 133 H60 UNL 1 -8.916 2.989 -2.848 1.00 0.00 H HETATM 134 H61 UNL 1 -9.481 0.535 1.005 1.00 0.00 H HETATM 135 H62 UNL 1 -10.827 -0.671 1.333 1.00 0.00 H HETATM 136 H63 UNL 1 -11.569 -2.148 0.719 1.00 0.00 H HETATM 137 H64 UNL 1 -12.923 0.583 0.861 1.00 0.00 H HETATM 138 H65 UNL 1 -14.429 0.981 0.895 1.00 0.00 H HETATM 139 H66 UNL 1 -17.805 0.549 0.981 1.00 0.00 H HETATM 140 H67 UNL 1 -18.926 0.881 -4.214 1.00 0.00 H HETATM 141 H68 UNL 1 -18.983 -0.875 -4.370 1.00 0.00 H HETATM 142 H69 UNL 1 -14.056 -0.777 -4.238 1.00 0.00 H HETATM 143 H70 UNL 1 -15.248 -1.735 1.986 1.00 0.00 H HETATM 144 H71 UNL 1 -16.679 -0.652 3.161 1.00 0.00 H HETATM 145 H72 UNL 1 -13.578 0.530 2.912 1.00 0.00 H HETATM 146 H73 UNL 1 -15.112 -1.383 5.625 1.00 0.00 H HETATM 147 H74 UNL 1 -11.613 -0.453 6.527 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 77 78 CONECT 3 4 79 80 CONECT 4 5 81 82 CONECT 5 6 83 84 CONECT 6 7 7 85 CONECT 7 8 86 CONECT 8 9 87 88 CONECT 9 10 10 89 CONECT 10 11 90 CONECT 11 12 91 92 CONECT 12 13 13 93 CONECT 13 14 94 CONECT 14 15 95 96 CONECT 15 16 16 97 CONECT 16 17 98 CONECT 17 18 99 100 CONECT 18 19 101 102 CONECT 19 20 103 104 CONECT 20 21 105 106 CONECT 21 22 107 108 CONECT 22 23 109 110 CONECT 23 24 111 112 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 113 114 CONECT 28 29 115 116 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 117 CONECT 32 33 118 119 CONECT 33 34 120 121 CONECT 34 35 35 CONECT 35 36 37 CONECT 36 122 CONECT 37 38 39 123 CONECT 38 124 CONECT 39 40 41 42 CONECT 40 125 126 127 CONECT 41 128 129 130 CONECT 42 43 131 132 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 133 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 134 CONECT 51 52 CONECT 52 53 135 136 CONECT 53 54 68 137 CONECT 54 55 CONECT 55 56 66 138 CONECT 56 57 65 CONECT 57 58 58 139 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 140 141 CONECT 62 63 63 CONECT 63 64 142 CONECT 64 65 65 CONECT 66 67 68 143 CONECT 67 144 CONECT 68 69 145 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 146 CONECT 73 147 END SMILES for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)[H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O INCHI for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA)InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11?,15-14-,18-17-/t34-,38?,39?,40+,44-/m1/s1 3D Structure for HMDB0062249 (9Z,12Z,15Z,18Z-tetracosatetraenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H74N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1110.1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1109.407476119 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-({[({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-[({[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(9Z,12Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11?,15-14-,18-17-/t34-,38?,39?,40+,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKOXEYTYHDPTEW-BDTIKYAMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Phenol ethers | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Anisoles | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anisoles | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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