Showing metabocard for 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA (HMDB0062240)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-16 03:37:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062240 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-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. 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA is considered to be practically insoluble (in water) and acidic. 6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA is a fatty ester lipid molecule | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)
Mrv1652303161704372D
88 90 0 0 1 0 999 V2000
2.2718 16.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 14.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 14.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 17.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4165 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4165 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1310 15.6618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5599 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2744 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9888 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9888 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7033 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4178 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1323 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5612 15.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8467 14.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5612 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2757 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8632 16.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6882 14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9901 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7046 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4191 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0066 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1336 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8480 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.2605 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4355 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5625 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2770 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9914 15.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0346 16.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0777 14.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8846 14.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7085 14.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2202 13.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0272 13.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1134 12.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3597 12.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1048 11.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6568 11.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2978 11.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7458 12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0007 13.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8077 13.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2971 15.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5928 16.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1176 15.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7451 15.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5736 15.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9166 16.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7013 17.0593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4859 17.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4463 17.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9562 16.2747 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 0 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
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 1 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 6 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
69 78 1 0 0 0 0
72 78 1 0 0 0 0
67 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 0 0 0 0
64 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
85 88 2 0 0 0 0
M END
3D MOL for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)HMDB0062240
RDKit 3D
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
145147 0 0 0 0 0 0 0 0999 V2000
17.0616 3.0480 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3321 2.2875 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2765 0.8279 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6747 0.3166 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2168 0.5756 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4507 -0.0787 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5353 -0.9822 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1545 -1.4680 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4310 -2.9171 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5148 -3.7733 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -3.5425 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -4.1107 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2735 -3.5351 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9250 -2.1440 -3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1521 -1.1347 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2687 -0.3933 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -0.4967 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3711 0.8233 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 1.5345 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 1.0942 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0480 2.0302 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 1.5632 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 1.5690 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 1.0869 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 0.5814 3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.1754 3.1840 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 2.0328 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 1.3062 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 2.1447 -0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 1.7280 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 2.7557 -1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 0.3231 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 -0.1026 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 0.0188 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 0.1295 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 0.2327 1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 0.1595 -0.7774 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4560 1.3332 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5539 -1.0852 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -2.2430 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 -0.8993 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 -1.4329 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -0.4492 1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3597 -0.9242 2.7343 P 0 0 0 0 0 5 0 0 0 0 0 0
-7.2206 0.2101 3.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 -2.1566 3.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9453 -1.4915 2.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7339 -0.9787 1.3785 P 0 0 0 0 0 5 0 0 0 0 0 0
-9.3406 -1.9545 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1886 0.5892 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4108 -0.9713 1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0646 -0.1376 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5334 -0.1309 0.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1963 0.7405 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5020 0.6074 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4595 1.3058 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.9668 1.0023 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8444 1.9733 -1.8065 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.9088 2.9128 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6218 4.0820 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5174 4.5400 -1.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.4532 4.8062 0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.5958 4.3768 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9013 3.2338 1.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0250 2.4659 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7101 -0.8898 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3269 -1.2031 1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2546 -1.4041 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9253 -2.0499 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5790 -3.6733 -0.1915 P 0 0 0 0 0 5 0 0 0 0 0 0
-12.5090 -3.7603 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9558 -4.5146 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0080 -4.4290 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8522 3.6056 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1733 2.5038 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1453 3.9129 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8451 2.4464 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0464 2.7996 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7829 0.3016 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3336 0.4109 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7863 -0.8101 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2631 0.5987 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0123 0.1558 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9698 1.6575 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6802 0.2223 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0216 -1.4065 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -1.3000 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5358 -0.8926 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -3.2178 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8546 -4.8418 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5232 -4.2145 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7401 -2.5647 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9342 -5.2468 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0894 -4.2358 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4927 -1.7848 -4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8678 -2.0867 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2213 -0.9051 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6254 0.3405 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6106 -1.2109 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 -0.8823 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8393 1.2143 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1682 2.5413 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 1.2454 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 0.0652 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8195 3.0608 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 1.9588 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6007 0.5228 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 2.1864 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 0.8033 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 2.5407 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 3.0497 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 2.1806 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 1.1363 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 0.3177 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 2.8784 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 0.2495 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 -0.3198 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 0.5254 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 -1.1413 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8780 1.1568 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 0.2115 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 1.5569 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -2.0632 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -2.3083 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 -3.1827 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2130 -0.4636 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 -1.8258 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3360 -0.1020 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6184 -2.4001 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 -1.5859 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3765 -2.1678 4.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9029 1.0580 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6580 0.9053 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8643 -0.4921 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8446 0.2170 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4341 0.9999 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7214 0.1418 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1720 3.8904 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4904 5.5398 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4692 4.9628 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2243 -1.2738 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0123 -0.5734 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1503 -2.0671 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6741 -5.1803 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8909 -5.3901 -1.3544 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 0
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 2 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
19102 1 0
20103 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
23109 1 0
23110 1 0
27111 1 0
27112 1 0
28113 1 0
28114 1 0
31115 1 0
32116 1 0
32117 1 0
33118 1 0
33119 1 0
36120 1 0
37121 1 6
38122 1 0
40123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
41128 1 0
42129 1 0
42130 1 0
46131 1 0
50132 1 0
52133 1 0
52134 1 0
53135 1 1
55136 1 1
57137 1 0
61138 1 0
61139 1 0
63140 1 0
66141 1 0
67142 1 0
68143 1 0
72144 1 0
73145 1 0
M END
3D SDF for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)
Mrv1652303161704372D
88 90 0 0 1 0 999 V2000
2.2718 16.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 14.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 14.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 17.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 19.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 20.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 18.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 19.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 18.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 17.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 18.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 16.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 16.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 16.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4165 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4165 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1310 15.6618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8454 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5599 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2744 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9888 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9888 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7033 15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4178 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1323 15.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8467 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5612 15.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8467 14.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5612 14.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2757 15.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8632 16.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6882 14.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9901 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7046 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4191 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0066 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1336 16.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8480 16.0743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.2605 16.7888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4355 15.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5625 15.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2770 16.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9914 15.6618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0346 16.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0777 14.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8846 14.6698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7085 14.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2202 13.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0272 13.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1134 12.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3597 12.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1048 11.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6568 11.1908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2978 11.6324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7458 12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0007 13.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8077 13.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2971 15.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5928 16.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1176 15.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7451 15.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5736 15.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9166 16.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7013 17.0593 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.4859 17.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4463 17.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9562 16.2747 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 0 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
26 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 1 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
55 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
64 63 1 6 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 6 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
69 78 1 0 0 0 0
72 78 1 0 0 0 0
67 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 0 0 0 0
64 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
85 88 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062240
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=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/C45H72N7O17P3S/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/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1
> <INCHI_KEY>
XZYNVQDKYRHKFG-MNPBKAPBSA-N
> <FORMULA>
C45H72N7O17P3S
> <MOLECULAR_WEIGHT>
1108.08
> <EXACT_MASS>
1107.391826054
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
109.88648683634018
> <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-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
> <ALOGPS_LOGP>
4.52
> <JCHEM_LOGP>
2.6074087405167905
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8864567874571305
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191581754166588
> <JCHEM_PKA_STRONGEST_BASIC>
6.437325124268604
> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996
> <JCHEM_REFRACTIVITY>
280.08230000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e-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-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)HMDB0062240
RDKit 3D
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
145147 0 0 0 0 0 0 0 0999 V2000
17.0616 3.0480 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3321 2.2875 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2765 0.8279 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6747 0.3166 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2168 0.5756 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4507 -0.0787 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5353 -0.9822 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1545 -1.4680 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4310 -2.9171 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5148 -3.7733 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0967 -3.5425 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7439 -4.1107 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2735 -3.5351 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9250 -2.1440 -3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1521 -1.1347 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2687 -0.3933 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8144 -0.4967 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3711 0.8233 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 1.5345 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 1.0942 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0480 2.0302 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 1.5632 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 1.5690 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 1.0869 2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 0.5814 3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.1754 3.1840 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 2.0328 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 1.3062 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 2.1447 -0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 1.7280 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 2.7557 -1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 0.3231 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 -0.1026 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 0.0188 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 0.1295 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 0.2327 1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7086 0.1595 -0.7774 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4560 1.3332 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5539 -1.0852 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 -2.2430 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 -0.8993 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 -1.4329 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -0.4492 1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3597 -0.9242 2.7343 P 0 0 0 0 0 5 0 0 0 0 0 0
-7.2206 0.2101 3.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 -2.1566 3.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9453 -1.4915 2.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7339 -0.9787 1.3785 P 0 0 0 0 0 5 0 0 0 0 0 0
-9.3406 -1.9545 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1886 0.5892 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4108 -0.9713 1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0646 -0.1376 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5334 -0.1309 0.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1963 0.7405 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5020 0.6074 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4595 1.3058 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.9668 1.0023 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8444 1.9733 -1.8065 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.9088 2.9128 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6218 4.0820 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5174 4.5400 -1.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.4532 4.8062 0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.5958 4.3768 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9013 3.2338 1.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0250 2.4659 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7101 -0.8898 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3269 -1.2031 1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2546 -1.4041 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9253 -2.0499 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5790 -3.6733 -0.1915 P 0 0 0 0 0 5 0 0 0 0 0 0
-12.5090 -3.7603 0.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9558 -4.5146 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0080 -4.4290 -1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8522 3.6056 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1733 2.5038 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1453 3.9129 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8451 2.4464 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0464 2.7996 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7829 0.3016 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3336 0.4109 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7863 -0.8101 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2631 0.5987 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0123 0.1558 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9698 1.6575 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6802 0.2223 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0216 -1.4065 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0341 -1.3000 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5358 -0.8926 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 -3.2178 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8546 -4.8418 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5232 -4.2145 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7401 -2.5647 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9342 -5.2468 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0894 -4.2358 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4927 -1.7848 -4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8678 -2.0867 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2213 -0.9051 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6254 0.3405 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6106 -1.2109 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 -0.8823 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8393 1.2143 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1682 2.5413 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 1.2454 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8520 0.0652 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8195 3.0608 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 1.9588 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6007 0.5228 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5245 2.1864 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 0.8033 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 2.5407 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 3.0497 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 2.1806 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 1.1363 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 0.3177 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 2.8784 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 0.2495 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 -0.3198 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 0.5254 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 -1.1413 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8780 1.1568 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 0.2115 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 1.5569 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -2.0632 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -2.3083 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 -3.1827 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2130 -0.4636 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 -1.8258 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3360 -0.1020 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6184 -2.4001 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 -1.5859 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3765 -2.1678 4.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9029 1.0580 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6580 0.9053 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8643 -0.4921 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8446 0.2170 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4341 0.9999 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7214 0.1418 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.1720 3.8904 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4904 5.5398 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4692 4.9628 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2243 -1.2738 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0123 -0.5734 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1503 -2.0671 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6741 -5.1803 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8909 -5.3901 -1.3544 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 0
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 2 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
19102 1 0
20103 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
23109 1 0
23110 1 0
27111 1 0
27112 1 0
28113 1 0
28114 1 0
31115 1 0
32116 1 0
32117 1 0
33118 1 0
33119 1 0
36120 1 0
37121 1 6
38122 1 0
40123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
41128 1 0
42129 1 0
42130 1 0
46131 1 0
50132 1 0
52133 1 0
52134 1 0
53135 1 1
55136 1 1
57137 1 0
61138 1 0
61139 1 0
63140 1 0
66141 1 0
67142 1 0
68143 1 0
72144 1 0
73145 1 0
M END
PDB for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-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 4.241 31.545 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 5.574 30.775 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.574 29.235 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.241 28.465 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.241 26.925 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.907 26.155 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.907 24.615 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.908 31.545 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 6.908 33.085 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 8.242 30.775 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.575 31.545 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 10.909 30.775 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 9.575 33.085 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 10.909 33.855 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 8.242 33.855 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.242 35.395 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 6.908 36.165 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 9.575 36.165 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 9.575 37.705 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 10.909 35.395 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.243 36.165 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 12.243 37.705 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 13.576 35.395 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 14.910 36.165 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 13.576 33.855 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.910 33.085 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 16.244 33.855 0.000 0.00 0.00 H+0 HETATM 28 C UNK 0 14.910 31.545 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 16.244 30.775 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 13.576 30.775 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.576 29.235 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.910 28.465 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.244 29.235 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.577 28.465 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 17.577 26.925 0.000 0.00 0.00 O+0 HETATM 36 S UNK 0 18.911 29.235 0.000 0.00 0.00 S+0 HETATM 37 C UNK 0 20.245 28.465 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.578 29.235 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 22.912 28.465 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 24.246 29.235 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 24.246 30.775 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 25.580 28.465 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.913 29.235 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 28.247 28.465 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 29.581 29.235 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 29.581 30.775 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 30.914 28.465 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 29.581 27.695 0.000 0.00 0.00 H+0 HETATM 49 O UNK 0 30.914 26.925 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 32.248 29.235 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 31.478 30.569 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.018 27.902 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.582 30.005 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 34.915 29.235 0.000 0.00 0.00 O+0 HETATM 55 P UNK 0 36.249 30.005 0.000 0.00 0.00 P+0 HETATM 56 O UNK 0 35.479 31.339 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 37.019 28.672 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 37.583 30.775 0.000 0.00 0.00 O+0 HETATM 59 P UNK 0 38.916 30.005 0.000 0.00 0.00 P+0 HETATM 60 O UNK 0 39.686 31.339 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 38.146 28.672 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 40.250 29.235 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 41.584 30.005 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 42.917 29.235 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 42.998 30.773 0.000 0.00 0.00 H+0 HETATM 66 O UNK 0 43.078 27.704 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 44.585 27.384 0.000 0.00 0.00 C+0 HETATM 68 H UNK 0 46.123 27.303 0.000 0.00 0.00 H+0 HETATM 69 N UNK 0 45.211 25.977 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 46.717 25.657 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 46.878 24.125 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 45.472 23.499 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 44.996 22.034 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 46.026 20.890 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 43.489 21.714 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 42.459 22.858 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 42.935 24.323 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 44.441 24.643 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 45.355 28.717 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 45.907 30.155 0.000 0.00 0.00 H+0 HETATM 81 O UNK 0 46.886 28.878 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 44.324 29.862 0.000 0.00 0.00 C+0 HETATM 83 H UNK 0 44.004 28.355 0.000 0.00 0.00 H+0 HETATM 84 O UNK 0 44.644 31.368 0.000 0.00 0.00 O+0 HETATM 85 P UNK 0 46.109 31.844 0.000 0.00 0.00 P+0 HETATM 86 O UNK 0 47.574 32.320 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 45.633 33.309 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 46.585 30.379 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 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 50 CONECT 48 47 CONECT 49 47 CONECT 50 47 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 54 CONECT 54 53 55 CONECT 55 54 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 CONECT 59 58 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 CONECT 63 62 64 CONECT 64 63 65 66 82 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 69 79 CONECT 68 67 CONECT 69 67 70 78 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 78 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 69 72 CONECT 79 67 80 81 82 CONECT 80 79 CONECT 81 79 CONECT 82 79 64 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 87 88 CONECT 86 85 CONECT 87 85 CONECT 88 85 MASTER 0 0 0 0 0 0 0 0 88 0 180 0 END 3D PDB for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)COMPND HMDB0062240 HETATM 1 C1 UNL 1 17.062 3.048 2.238 1.00 0.00 C HETATM 2 C2 UNL 1 18.332 2.287 2.172 1.00 0.00 C HETATM 3 C3 UNL 1 18.276 0.828 1.949 1.00 0.00 C HETATM 4 C4 UNL 1 17.675 0.317 0.700 1.00 0.00 C HETATM 5 C5 UNL 1 16.217 0.576 0.469 1.00 0.00 C HETATM 6 C6 UNL 1 15.451 -0.079 1.529 1.00 0.00 C HETATM 7 C7 UNL 1 14.535 -0.982 1.384 1.00 0.00 C HETATM 8 C8 UNL 1 14.154 -1.468 0.013 1.00 0.00 C HETATM 9 C9 UNL 1 14.431 -2.917 -0.079 1.00 0.00 C HETATM 10 C10 UNL 1 13.515 -3.773 -0.384 1.00 0.00 C HETATM 11 C11 UNL 1 12.097 -3.543 -0.698 1.00 0.00 C HETATM 12 C12 UNL 1 11.744 -4.111 -2.009 1.00 0.00 C HETATM 13 C13 UNL 1 11.273 -3.535 -3.034 1.00 0.00 C HETATM 14 C14 UNL 1 10.925 -2.144 -3.280 1.00 0.00 C HETATM 15 C15 UNL 1 11.152 -1.135 -2.278 1.00 0.00 C HETATM 16 C16 UNL 1 10.269 -0.393 -1.663 1.00 0.00 C HETATM 17 C17 UNL 1 8.814 -0.497 -1.930 1.00 0.00 C HETATM 18 C18 UNL 1 8.371 0.823 -2.399 1.00 0.00 C HETATM 19 C19 UNL 1 7.463 1.534 -1.796 1.00 0.00 C HETATM 20 C20 UNL 1 6.780 1.094 -0.584 1.00 0.00 C HETATM 21 C21 UNL 1 7.048 2.030 0.586 1.00 0.00 C HETATM 22 C22 UNL 1 6.305 1.563 1.810 1.00 0.00 C HETATM 23 C23 UNL 1 4.799 1.569 1.597 1.00 0.00 C HETATM 24 C24 UNL 1 4.144 1.087 2.844 1.00 0.00 C HETATM 25 O1 UNL 1 4.841 0.581 3.740 1.00 0.00 O HETATM 26 S1 UNL 1 2.403 1.175 3.184 1.00 0.00 S HETATM 27 C25 UNL 1 1.454 2.033 1.930 1.00 0.00 C HETATM 28 C26 UNL 1 1.351 1.306 0.611 1.00 0.00 C HETATM 29 N1 UNL 1 0.558 2.145 -0.264 1.00 0.00 N HETATM 30 C27 UNL 1 -0.172 1.728 -1.228 1.00 0.00 C HETATM 31 O2 UNL 1 -0.848 2.756 -1.931 1.00 0.00 O HETATM 32 C28 UNL 1 -0.346 0.323 -1.634 1.00 0.00 C HETATM 33 C29 UNL 1 -1.801 -0.103 -1.584 1.00 0.00 C HETATM 34 N2 UNL 1 -2.335 0.019 -0.272 1.00 0.00 N HETATM 35 C30 UNL 1 -3.534 0.130 0.107 1.00 0.00 C HETATM 36 O3 UNL 1 -3.748 0.233 1.497 1.00 0.00 O HETATM 37 C31 UNL 1 -4.709 0.160 -0.777 1.00 0.00 C HETATM 38 O4 UNL 1 -5.456 1.333 -0.621 1.00 0.00 O HETATM 39 C32 UNL 1 -5.554 -1.085 -0.724 1.00 0.00 C HETATM 40 C33 UNL 1 -4.644 -2.243 -1.154 1.00 0.00 C HETATM 41 C34 UNL 1 -6.676 -0.899 -1.723 1.00 0.00 C HETATM 42 C35 UNL 1 -6.059 -1.433 0.637 1.00 0.00 C HETATM 43 O5 UNL 1 -6.860 -0.449 1.205 1.00 0.00 O HETATM 44 P1 UNL 1 -7.360 -0.924 2.734 1.00 0.00 P HETATM 45 O6 UNL 1 -7.221 0.210 3.750 1.00 0.00 O HETATM 46 O7 UNL 1 -6.319 -2.157 3.307 1.00 0.00 O HETATM 47 O8 UNL 1 -8.945 -1.492 2.783 1.00 0.00 O HETATM 48 P2 UNL 1 -9.734 -0.979 1.379 1.00 0.00 P HETATM 49 O9 UNL 1 -9.341 -1.955 0.281 1.00 0.00 O HETATM 50 O10 UNL 1 -9.189 0.589 1.051 1.00 0.00 O HETATM 51 O11 UNL 1 -11.411 -0.971 1.599 1.00 0.00 O HETATM 52 C36 UNL 1 -12.065 -0.138 0.732 1.00 0.00 C HETATM 53 C37 UNL 1 -13.533 -0.131 0.940 1.00 0.00 C HETATM 54 O12 UNL 1 -14.196 0.740 0.042 1.00 0.00 O HETATM 55 C38 UNL 1 -15.502 0.607 0.569 1.00 0.00 C HETATM 56 N3 UNL 1 -16.460 1.306 -0.237 1.00 0.00 N HETATM 57 C39 UNL 1 -16.967 1.002 -1.442 1.00 0.00 C HETATM 58 N4 UNL 1 -17.844 1.973 -1.806 1.00 0.00 N HETATM 59 C40 UNL 1 -17.909 2.913 -0.834 1.00 0.00 C HETATM 60 C41 UNL 1 -18.622 4.082 -0.694 1.00 0.00 C HETATM 61 N5 UNL 1 -19.517 4.540 -1.689 1.00 0.00 N HETATM 62 N6 UNL 1 -18.453 4.806 0.424 1.00 0.00 N HETATM 63 C42 UNL 1 -17.596 4.377 1.378 1.00 0.00 C HETATM 64 N7 UNL 1 -16.901 3.234 1.236 1.00 0.00 N HETATM 65 C43 UNL 1 -17.025 2.466 0.143 1.00 0.00 C HETATM 66 C44 UNL 1 -15.710 -0.890 0.604 1.00 0.00 C HETATM 67 O13 UNL 1 -16.327 -1.203 1.791 1.00 0.00 O HETATM 68 C45 UNL 1 -14.255 -1.404 0.670 1.00 0.00 C HETATM 69 O14 UNL 1 -13.925 -2.050 -0.496 1.00 0.00 O HETATM 70 P3 UNL 1 -13.579 -3.673 -0.191 1.00 0.00 P HETATM 71 O15 UNL 1 -12.509 -3.760 0.861 1.00 0.00 O HETATM 72 O16 UNL 1 -14.956 -4.515 0.318 1.00 0.00 O HETATM 73 O17 UNL 1 -13.008 -4.429 -1.589 1.00 0.00 O HETATM 74 H1 UNL 1 16.852 3.606 1.289 1.00 0.00 H HETATM 75 H2 UNL 1 16.173 2.504 2.541 1.00 0.00 H HETATM 76 H3 UNL 1 17.145 3.913 2.993 1.00 0.00 H HETATM 77 H4 UNL 1 18.845 2.446 3.176 1.00 0.00 H HETATM 78 H5 UNL 1 19.046 2.800 1.462 1.00 0.00 H HETATM 79 H6 UNL 1 17.783 0.302 2.816 1.00 0.00 H HETATM 80 H7 UNL 1 19.334 0.411 1.981 1.00 0.00 H HETATM 81 H8 UNL 1 17.786 -0.810 0.724 1.00 0.00 H HETATM 82 H9 UNL 1 18.263 0.599 -0.218 1.00 0.00 H HETATM 83 H10 UNL 1 16.012 0.156 -0.559 1.00 0.00 H HETATM 84 H11 UNL 1 15.970 1.658 0.354 1.00 0.00 H HETATM 85 H12 UNL 1 15.680 0.222 2.568 1.00 0.00 H HETATM 86 H13 UNL 1 14.022 -1.407 2.268 1.00 0.00 H HETATM 87 H14 UNL 1 13.034 -1.300 0.021 1.00 0.00 H HETATM 88 H15 UNL 1 14.536 -0.893 -0.801 1.00 0.00 H HETATM 89 H16 UNL 1 15.479 -3.218 0.131 1.00 0.00 H HETATM 90 H17 UNL 1 13.855 -4.842 -0.412 1.00 0.00 H HETATM 91 H18 UNL 1 11.523 -4.214 0.061 1.00 0.00 H HETATM 92 H19 UNL 1 11.740 -2.565 -0.461 1.00 0.00 H HETATM 93 H20 UNL 1 11.934 -5.247 -2.080 1.00 0.00 H HETATM 94 H21 UNL 1 11.089 -4.236 -3.932 1.00 0.00 H HETATM 95 H22 UNL 1 11.493 -1.785 -4.237 1.00 0.00 H HETATM 96 H23 UNL 1 9.868 -2.087 -3.681 1.00 0.00 H HETATM 97 H24 UNL 1 12.221 -0.905 -2.016 1.00 0.00 H HETATM 98 H25 UNL 1 10.625 0.341 -0.912 1.00 0.00 H HETATM 99 H26 UNL 1 8.611 -1.211 -2.737 1.00 0.00 H HETATM 100 H27 UNL 1 8.273 -0.882 -1.035 1.00 0.00 H HETATM 101 H28 UNL 1 8.839 1.214 -3.303 1.00 0.00 H HETATM 102 H29 UNL 1 7.168 2.541 -2.203 1.00 0.00 H HETATM 103 H30 UNL 1 5.663 1.245 -0.803 1.00 0.00 H HETATM 104 H31 UNL 1 6.852 0.065 -0.281 1.00 0.00 H HETATM 105 H32 UNL 1 6.820 3.061 0.314 1.00 0.00 H HETATM 106 H33 UNL 1 8.129 1.959 0.813 1.00 0.00 H HETATM 107 H34 UNL 1 6.601 0.523 2.044 1.00 0.00 H HETATM 108 H35 UNL 1 6.525 2.186 2.686 1.00 0.00 H HETATM 109 H36 UNL 1 4.533 0.803 0.819 1.00 0.00 H HETATM 110 H37 UNL 1 4.431 2.541 1.246 1.00 0.00 H HETATM 111 H38 UNL 1 1.880 3.050 1.703 1.00 0.00 H HETATM 112 H39 UNL 1 0.393 2.181 2.283 1.00 0.00 H HETATM 113 H40 UNL 1 2.324 1.136 0.126 1.00 0.00 H HETATM 114 H41 UNL 1 0.863 0.318 0.796 1.00 0.00 H HETATM 115 H42 UNL 1 -0.607 2.878 -2.908 1.00 0.00 H HETATM 116 H43 UNL 1 -0.009 0.249 -2.707 1.00 0.00 H HETATM 117 H44 UNL 1 0.311 -0.320 -1.035 1.00 0.00 H HETATM 118 H45 UNL 1 -2.372 0.525 -2.322 1.00 0.00 H HETATM 119 H46 UNL 1 -1.891 -1.141 -1.943 1.00 0.00 H HETATM 120 H47 UNL 1 -3.878 1.157 1.930 1.00 0.00 H HETATM 121 H48 UNL 1 -4.300 0.212 -1.827 1.00 0.00 H HETATM 122 H49 UNL 1 -5.990 1.557 -1.419 1.00 0.00 H HETATM 123 H50 UNL 1 -4.277 -2.063 -2.174 1.00 0.00 H HETATM 124 H51 UNL 1 -3.845 -2.308 -0.401 1.00 0.00 H HETATM 125 H52 UNL 1 -5.240 -3.183 -1.117 1.00 0.00 H HETATM 126 H53 UNL 1 -6.213 -0.464 -2.654 1.00 0.00 H HETATM 127 H54 UNL 1 -7.188 -1.826 -1.997 1.00 0.00 H HETATM 128 H55 UNL 1 -7.336 -0.102 -1.339 1.00 0.00 H HETATM 129 H56 UNL 1 -6.618 -2.400 0.541 1.00 0.00 H HETATM 130 H57 UNL 1 -5.194 -1.586 1.313 1.00 0.00 H HETATM 131 H58 UNL 1 -6.377 -2.168 4.284 1.00 0.00 H HETATM 132 H59 UNL 1 -8.903 1.058 1.880 1.00 0.00 H HETATM 133 H60 UNL 1 -11.658 0.905 0.756 1.00 0.00 H HETATM 134 H61 UNL 1 -11.864 -0.492 -0.311 1.00 0.00 H HETATM 135 H62 UNL 1 -13.845 0.217 1.947 1.00 0.00 H HETATM 136 H63 UNL 1 -15.434 1.000 1.602 1.00 0.00 H HETATM 137 H64 UNL 1 -16.721 0.142 -2.017 1.00 0.00 H HETATM 138 H65 UNL 1 -20.172 3.890 -2.123 1.00 0.00 H HETATM 139 H66 UNL 1 -19.490 5.540 -1.961 1.00 0.00 H HETATM 140 H67 UNL 1 -17.469 4.963 2.263 1.00 0.00 H HETATM 141 H68 UNL 1 -16.224 -1.274 -0.285 1.00 0.00 H HETATM 142 H69 UNL 1 -16.012 -0.573 2.488 1.00 0.00 H HETATM 143 H70 UNL 1 -14.150 -2.067 1.563 1.00 0.00 H HETATM 144 H71 UNL 1 -14.674 -5.180 0.973 1.00 0.00 H HETATM 145 H72 UNL 1 -12.891 -5.390 -1.354 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 19 101 CONECT 19 20 102 CONECT 20 21 103 104 CONECT 21 22 105 106 CONECT 22 23 107 108 CONECT 23 24 109 110 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 111 112 CONECT 28 29 113 114 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 115 CONECT 32 33 116 117 CONECT 33 34 118 119 CONECT 34 35 35 CONECT 35 36 37 CONECT 36 120 CONECT 37 38 39 121 CONECT 38 122 CONECT 39 40 41 42 CONECT 40 123 124 125 CONECT 41 126 127 128 CONECT 42 43 129 130 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 131 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 132 CONECT 51 52 CONECT 52 53 133 134 CONECT 53 54 68 135 CONECT 54 55 CONECT 55 56 66 136 CONECT 56 57 65 CONECT 57 58 58 137 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 138 139 CONECT 62 63 63 CONECT 63 64 140 CONECT 64 65 65 CONECT 66 67 68 141 CONECT 67 142 CONECT 68 69 143 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 144 CONECT 73 145 END SMILES for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=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 HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA)InChI=1S/C45H72N7O17P3S/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/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1 3D Structure for HMDB0062240 (6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H72N7O17P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1108.08 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1107.391826054 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]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-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=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/C45H72N7O17P3S/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/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(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-,21-20-/t34-,38?,39?,40+,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XZYNVQDKYRHKFG-MNPBKAPBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Very long-chain fatty acyl CoAs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 |
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| 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 | 52922030 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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