Showing metabocard for (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA (HMDB0303962)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 06:01:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 06:01:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (24e)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). (24e)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-coa can be found in a number of food items such as sunflower, eggplant, pepper (c. chinense), and kumquat, which makes (24e)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)
Mrv1533007131514022D
92 98 0 0 1 0 999 V2000
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 7.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8095 8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 9.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 5.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 7.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 8.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 7.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 6.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6353 11.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 10.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3208 11.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1357 9.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8983 2.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4526 11.6432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1874 7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4498 9.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7666 11.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0242 12.2380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6518 8.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.1582 9.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6810 7.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3282 8.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-15.4962 11.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8781 9.3121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3447 5.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8228 12.5545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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-11.3272 13.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1989 10.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 7 1 0 0 0 0
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11 10 1 0 0 0 0
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26 1 1 6 0 0 0
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31 11 1 0 0 0 0
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51 17 1 4 0 0 0
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38 89 1 1 0 0 0
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40 91 1 1 0 0 0
44 92 1 6 0 0 0
M CHG 4 58 -1 61 -1 63 -1 64 -1
M END
3D MOL for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)HMDB0303962
RDKit 3D
(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
152158 0 0 0 0 0 0 0 0999 V2000
-5.0067 -1.2898 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 0.1854 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 1.0678 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 2.4903 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 3.3835 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 3.1898 0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4595 3.3217 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9530 2.0424 1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6999 2.4273 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1256 1.9620 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0228 1.0160 1.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.8767 1.7317 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9194 2.9478 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 -1.1802 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4842 1.3127 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3014 0.2540 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0889 0.3529 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3673 -1.2788 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6663 -1.8935 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3289 -3.8670 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3555 -2.7621 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3670 -1.2317 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4705 0.9692 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4912 0.3715 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4126 1.4194 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
13 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
2 29 1 0
29 30 2 0
29 31 1 0
31 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
38 39 1 0
39 40 2 3
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
60 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
75 78 1 0
16 8 1 0
25 18 1 0
73 58 1 0
16 11 1 0
70 61 1 0
27 12 1 0
70 64 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 1
7 88 1 0
7 89 1 0
7 90 1 0
8 91 1 1
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 1
12 97 1 6
13 98 1 1
14 99 1 0
14100 1 0
15101 1 0
15102 1 0
17103 1 0
17104 1 0
17105 1 0
19106 1 0
19107 1 0
19108 1 0
20109 1 0
20110 1 0
21111 1 0
21112 1 0
22113 1 6
23114 1 0
24115 1 0
24116 1 0
25117 1 6
26118 1 0
26119 1 0
27120 1 1
28121 1 0
32122 1 0
32123 1 0
33124 1 0
33125 1 0
37126 1 0
37127 1 0
38128 1 0
38129 1 0
42130 1 6
43131 1 0
45132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
46137 1 0
47138 1 0
47139 1 0
51140 1 0
55141 1 0
57142 1 0
57143 1 0
58144 1 1
60145 1 1
62146 1 0
66147 1 0
66148 1 0
68149 1 0
71150 1 6
72151 1 0
73152 1 6
M CHG 4 36 -1 41 -1 77 -1 78 -1
M END
3D SDF for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)
Mrv1533007131514022D
92 98 0 0 1 0 999 V2000
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 7.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8095 8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 9.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 4.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 5.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 7.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 8.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 7.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 6.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6353 11.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6645 10.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3208 11.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1357 9.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7834 6.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4526 11.6432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1874 7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4498 9.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7666 11.8781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0242 12.2380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6518 8.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2743 9.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0607 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8346 8.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6538 11.0609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0338 6.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1582 9.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6634 9.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 7.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3282 8.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7098 10.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.4962 11.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8781 9.3121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.2486 10.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 8.6380 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-14.4941 12.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9627 8.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 9.7149 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3447 5.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8228 12.5545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-12.3834 14.1063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-11.3272 13.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1989 10.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4246 12.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6395 10.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3368 11.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1290 11.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4818 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8416 10.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8790 13.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4945 11.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1031 13.3304 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-10.3117 11.2175 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.9881 10.6791 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 6.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 5.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 0.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1821 12.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7502 12.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1695 11.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 9.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4332 11.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
11 10 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
19 18 1 0 0 0 0
26 1 1 6 0 0 0
26 8 1 0 0 0 0
27 2 1 0 0 0 0
27 9 2 0 0 0 0
28 20 1 0 0 0 0
28 21 1 0 0 0 0
29 12 1 0 0 0 0
29 20 1 0 0 0 0
30 10 1 0 0 0 0
30 26 1 6 0 0 0
31 11 1 0 0 0 0
32 13 1 0 0 0 0
33 21 1 0 0 0 0
34 22 1 1 0 0 0
35 14 1 0 0 0 0
36 31 1 0 0 0 0
36 32 1 0 0 0 0
36 33 1 0 0 0 0
39 34 1 0 0 0 0
39 38 1 0 0 0 0
41 37 2 0 0 0 0
42 37 1 0 0 0 0
43 40 1 0 0 0 0
44 38 1 0 0 0 0
45 27 1 0 0 0 0
46 3 1 0 0 0 0
46 4 1 0 0 0 0
46 23 1 0 0 0 0
46 40 1 0 0 0 0
47 5 1 6 0 0 0
47 15 1 0 0 0 0
47 28 1 0 0 0 0
47 32 1 0 0 0 0
48 6 1 6 0 0 0
48 16 1 0 0 0 0
48 30 1 0 0 0 0
48 31 1 0 0 0 0
49 41 1 0 0 0 0
50 18 1 4 0 0 0
50 35 2 0 0 0 0
51 17 1 4 0 0 0
51 43 2 0 0 0 0
52 24 2 0 0 0 0
52 41 1 0 0 0 0
53 24 1 0 0 0 0
53 42 2 0 0 0 0
54 25 2 0 0 0 0
54 37 1 0 0 0 0
55 25 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
29 56 1 1 0 0 0
33 57 1 1 0 0 0
58 35 1 0 0 0 0
38 59 1 6 0 0 0
40 60 1 1 0 0 0
61 43 1 0 0 0 0
62 45 2 0 0 0 0
70 22 1 0 0 0 0
71 23 1 0 0 0 0
72 34 1 0 0 0 0
72 44 1 0 0 0 0
39 73 1 1 0 0 0
75 63 1 0 0 0 0
75 64 1 0 0 0 0
75 65 2 0 0 0 0
75 73 1 0 0 0 0
76 66 1 0 0 0 0
76 67 2 0 0 0 0
76 70 1 0 0 0 0
76 74 1 0 0 0 0
77 68 1 0 0 0 0
77 69 2 0 0 0 0
77 71 1 0 0 0 0
77 74 1 0 0 0 0
78 19 1 0 0 0 0
78 45 1 0 0 0 0
79 9 1 0 0 0 0
26 80 1 1 0 0 0
28 81 1 6 0 0 0
29 82 1 6 0 0 0
30 83 1 1 0 0 0
31 84 1 1 0 0 0
32 85 1 1 0 0 0
33 86 1 6 0 0 0
34 87 1 6 0 0 0
36 88 1 6 0 0 0
38 89 1 1 0 0 0
39 90 1 1 0 0 0
40 91 1 1 0 0 0
44 92 1 6 0 0 0
M CHG 4 58 -1 61 -1 63 -1 64 -1
M END
> <DATABASE_ID>
HMDB0303962
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(/C)C(=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)[C@]1([H])OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9-/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
> <INCHI_KEY>
SEBZZAWTQNNGPK-DEYSOCMHSA-J
> <FORMULA>
C48H74N7O19P3S
> <MOLECULAR_WEIGHT>
1178.13
> <EXACT_MASS>
1177.399499678
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
116.86390975678614
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
1.166413447611382
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8950872030462427
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199655618604553
> <JCHEM_PKA_STRONGEST_BASIC>
4.9062144759061415
> <JCHEM_POLAR_SURFACE_AREA>
422.3900000000001
> <JCHEM_REFRACTIVITY>
303.3910999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)HMDB0303962
RDKit 3D
(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
152158 0 0 0 0 0 0 0 0999 V2000
-5.0067 -1.2898 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 0.1854 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 1.0678 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 2.4903 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 3.3835 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 3.1898 0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4595 3.3217 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9530 2.0424 1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6999 2.4273 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1256 1.9620 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0228 1.0160 1.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2492 0.7128 0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8842 -0.5797 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4641 -0.6115 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7044 0.6532 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 1.7085 0.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6968 2.9117 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9094 -0.7909 -1.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0911 0.3884 -2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6484 -1.9889 -2.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5235 -3.2175 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9080 -3.4877 -0.9848 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9089 -4.6046 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3707 -2.3144 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2408 -1.0070 -0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6000 0.0876 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4662 0.4228 1.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3005 -0.4862 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 0.4520 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 1.5767 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 -0.9059 -0.8565 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -0.2779 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 -1.4148 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -2.4772 -2.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 -2.9656 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -4.3037 -1.3205 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.1766 -2.3042 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -2.4073 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -1.7780 -0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -0.6041 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 0.0634 1.0268 O 0 0 0 0 0 1 0 0 0 0 0 0
3.6726 -0.0136 -1.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9051 -0.8942 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 0.1453 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 1.0593 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -1.2263 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 0.6987 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 0.7823 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5786 1.3764 -1.0581 P 0 0 0 0 0 5 0 0 0 0 0 0
9.1225 2.5507 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1278 1.9811 -2.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7884 0.1919 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8017 -0.7907 0.1539 P 0 0 0 0 0 5 0 0 0 0 0 0
9.5886 -2.2461 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 -0.3971 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2604 -0.7430 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0219 0.3687 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2934 0.3001 1.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9428 -0.8784 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2544 -0.7595 1.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0927 -1.3723 0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7056 -1.8871 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7576 -2.3544 -1.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8632 -2.1583 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2011 -2.4352 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6605 -3.0645 -2.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0921 -2.1051 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6814 -1.5128 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3651 -1.2378 1.4118 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4279 -1.5433 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5971 0.6989 1.5875 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8089 1.0732 2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3070 1.3352 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0922 2.5627 1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0612 3.7392 0.4469 P 0 0 0 0 0 5 0 0 0 0 0 0
13.8535 5.1234 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5525 3.7243 -0.3890 O 0 0 0 0 0 1 0 0 0 0 0 0
12.8662 3.3485 -0.6983 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.1713 -1.9209 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -1.4058 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8878 -1.5040 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8145 0.6323 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 2.7732 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0757 2.8090 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 4.4342 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7021 3.3185 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7463 4.1149 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7509 4.2755 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 3.4321 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 2.5266 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 1.0878 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2138 1.9993 3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7056 3.5427 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3946 1.3864 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8520 2.7810 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 0.0946 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5165 1.4356 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0562 -1.3866 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8802 -1.3472 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4110 -1.0877 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8083 1.0745 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6062 0.3913 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0302 3.7833 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5405 3.3104 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2280 2.6503 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1549 0.8481 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7772 1.1575 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5672 0.0092 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8428 -1.8410 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5876 -2.1170 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3271 -4.1031 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7464 -3.1359 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5794 -3.7036 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6546 -4.4980 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4683 -2.4708 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8860 -2.3730 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0147 -0.9723 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4233 -0.2998 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9833 0.9961 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7691 1.3994 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8899 -0.3281 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 0.2580 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 0.4365 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 -0.9374 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 -1.7757 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -2.8519 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -1.2529 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -1.9621 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -3.4900 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 0.9552 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -1.1552 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 1.6109 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 0.4436 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 1.7159 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 -1.5879 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -1.9446 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 -1.1424 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 0.0780 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 1.7317 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9194 2.9478 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 -1.1802 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4842 1.3127 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3014 0.2540 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0889 0.3529 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3673 -1.2788 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6663 -1.8935 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3289 -3.8670 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3555 -2.7621 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3670 -1.2317 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4705 0.9692 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4912 0.3715 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4126 1.4194 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
13 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
2 29 1 0
29 30 2 0
29 31 1 0
31 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
38 39 1 0
39 40 2 3
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
44 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
60 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
75 78 1 0
16 8 1 0
25 18 1 0
73 58 1 0
16 11 1 0
70 61 1 0
27 12 1 0
70 64 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 1
7 88 1 0
7 89 1 0
7 90 1 0
8 91 1 1
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 1
12 97 1 6
13 98 1 1
14 99 1 0
14100 1 0
15101 1 0
15102 1 0
17103 1 0
17104 1 0
17105 1 0
19106 1 0
19107 1 0
19108 1 0
20109 1 0
20110 1 0
21111 1 0
21112 1 0
22113 1 6
23114 1 0
24115 1 0
24116 1 0
25117 1 6
26118 1 0
26119 1 0
27120 1 1
28121 1 0
32122 1 0
32123 1 0
33124 1 0
33125 1 0
37126 1 0
37127 1 0
38128 1 0
38129 1 0
42130 1 6
43131 1 0
45132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
46137 1 0
47138 1 0
47139 1 0
51140 1 0
55141 1 0
57142 1 0
57143 1 0
58144 1 1
60145 1 1
62146 1 0
66147 1 0
66148 1 0
68149 1 0
71150 1 6
72151 1 0
73152 1 6
M CHG 4 36 -1 41 -1 77 -1 78 -1
M END
PDB for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 -1.804 7.192 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.043 13.109 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.578 16.768 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.146 18.658 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.230 6.872 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.534 7.623 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.827 9.040 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.302 8.829 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.408 10.466 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.239 4.708 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.513 3.844 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.262 6.330 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.714 7.143 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.475 14.487 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.746 6.601 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.198 7.414 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.420 15.703 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.479 13.693 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.534 12.477 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.793 3.704 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.284 2.798 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -21.719 21.945 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -14.307 18.929 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -30.465 21.109 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -26.387 18.054 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.279 7.403 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.462 11.682 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.277 3.976 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.786 4.882 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.667 6.187 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.729 4.789 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.238 5.695 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.768 3.069 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -23.245 21.734 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.950 14.698 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.245 4.518 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -28.840 18.493 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -25.698 22.172 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -24.312 22.844 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -12.417 16.497 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -30.379 18.443 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -28.113 19.851 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.891 16.708 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -25.487 20.647 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.063 11.472 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.362 17.713 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.754 5.424 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.206 6.237 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -31.105 17.085 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 -5.005 13.482 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 -9.946 15.492 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -31.192 19.751 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 -28.926 21.159 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 -27.772 17.383 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 -26.597 19.580 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 11.302 4.611 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 3.775 1.892 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -5.369 16.124 0.000 0.00 0.00 O-1 HETATM 59 O UNK 0 -27.056 22.899 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -12.997 15.071 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -10.311 18.135 0.000 0.00 0.00 O-1 HETATM 62 O UNK 0 -0.643 10.045 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -22.069 23.435 0.000 0.00 0.00 O-1 HETATM 64 O UNK 0 -23.116 26.332 0.000 0.00 0.00 O-1 HETATM 65 O UNK 0 -21.144 25.407 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -19.038 19.414 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -19.459 22.465 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -17.994 18.989 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -15.562 20.879 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -20.774 20.729 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -15.833 18.718 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -23.971 20.376 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -24.041 24.360 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -17.723 21.150 0.000 0.00 0.00 O+0 HETATM 75 P UNK 0 -22.592 24.883 0.000 0.00 0.00 P+0 HETATM 76 P UNK 0 -19.249 20.939 0.000 0.00 0.00 P+0 HETATM 77 P UNK 0 -16.778 19.934 0.000 0.00 0.00 P+0 HETATM 78 S UNK 0 -1.008 12.687 0.000 0.00 0.00 S+0 HETATM 79 H UNK 0 3.933 10.677 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.224 8.619 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 5.761 4.247 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 10.309 3.433 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.846 5.897 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 3.098 3.294 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 3.722 5.966 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 5.291 1.621 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 -22.740 23.189 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 3.934 3.009 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 -25.667 23.712 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 -24.583 21.328 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.836 17.924 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 -26.942 21.152 0.000 0.00 0.00 H+0 CONECT 1 26 CONECT 2 27 CONECT 3 46 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 8 9 CONECT 8 7 26 CONECT 9 7 27 79 CONECT 10 11 30 CONECT 11 10 31 CONECT 12 15 29 CONECT 13 16 32 CONECT 14 17 35 CONECT 15 12 47 CONECT 16 13 48 CONECT 17 14 51 CONECT 18 19 50 CONECT 19 18 78 CONECT 20 28 29 CONECT 21 28 33 CONECT 22 34 70 CONECT 23 46 71 CONECT 24 52 53 CONECT 25 54 55 CONECT 26 1 8 30 80 CONECT 27 2 9 45 CONECT 28 20 21 47 81 CONECT 29 12 20 56 82 CONECT 30 10 26 48 83 CONECT 31 11 36 48 84 CONECT 32 13 36 47 85 CONECT 33 21 36 57 86 CONECT 34 22 39 72 87 CONECT 35 14 50 58 CONECT 36 31 32 33 88 CONECT 37 41 42 54 CONECT 38 39 44 59 89 CONECT 39 34 38 73 90 CONECT 40 43 46 60 91 CONECT 41 37 49 52 CONECT 42 37 53 55 CONECT 43 40 51 61 CONECT 44 38 55 72 92 CONECT 45 27 62 78 CONECT 46 3 4 23 40 CONECT 47 5 15 28 32 CONECT 48 6 16 30 31 CONECT 49 41 CONECT 50 18 35 CONECT 51 17 43 CONECT 52 24 41 CONECT 53 24 42 CONECT 54 25 37 CONECT 55 25 42 44 CONECT 56 29 CONECT 57 33 CONECT 58 35 CONECT 59 38 CONECT 60 40 CONECT 61 43 CONECT 62 45 CONECT 63 75 CONECT 64 75 CONECT 65 75 CONECT 66 76 CONECT 67 76 CONECT 68 77 CONECT 69 77 CONECT 70 22 76 CONECT 71 23 77 CONECT 72 34 44 CONECT 73 39 75 CONECT 74 76 77 CONECT 75 63 64 65 73 CONECT 76 66 67 70 74 CONECT 77 68 69 71 74 CONECT 78 19 45 CONECT 79 9 CONECT 80 26 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 31 CONECT 85 32 CONECT 86 33 CONECT 87 34 CONECT 88 36 CONECT 89 38 CONECT 90 39 CONECT 91 40 CONECT 92 44 MASTER 0 0 0 0 0 0 0 0 92 0 196 0 END 3D PDB for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)COMPND HMDB0303962 HETATM 1 C1 UNL 1 -5.007 -1.290 1.515 1.00 0.00 C HETATM 2 C2 UNL 1 -4.686 0.185 1.300 1.00 0.00 C HETATM 3 C3 UNL 1 -5.188 1.068 2.120 1.00 0.00 C HETATM 4 C4 UNL 1 -4.947 2.490 2.001 1.00 0.00 C HETATM 5 C5 UNL 1 -6.123 3.384 1.872 1.00 0.00 C HETATM 6 C6 UNL 1 -7.058 3.190 0.716 1.00 0.00 C HETATM 7 C7 UNL 1 -6.460 3.322 -0.624 1.00 0.00 C HETATM 8 C8 UNL 1 -7.953 2.042 1.010 1.00 0.00 C HETATM 9 C9 UNL 1 -8.700 2.427 2.307 1.00 0.00 C HETATM 10 C10 UNL 1 -10.126 1.962 2.128 1.00 0.00 C HETATM 11 C11 UNL 1 -10.023 1.016 1.021 1.00 0.00 C HETATM 12 C12 UNL 1 -11.249 0.713 0.244 1.00 0.00 C HETATM 13 C13 UNL 1 -10.884 -0.580 -0.502 1.00 0.00 C HETATM 14 C14 UNL 1 -9.464 -0.611 -0.895 1.00 0.00 C HETATM 15 C15 UNL 1 -8.704 0.653 -0.957 1.00 0.00 C HETATM 16 C16 UNL 1 -9.035 1.708 0.063 1.00 0.00 C HETATM 17 C17 UNL 1 -9.697 2.912 -0.538 1.00 0.00 C HETATM 18 C18 UNL 1 -11.909 -0.791 -1.550 1.00 0.00 C HETATM 19 C19 UNL 1 -12.091 0.388 -2.483 1.00 0.00 C HETATM 20 C20 UNL 1 -11.648 -1.989 -2.428 1.00 0.00 C HETATM 21 C21 UNL 1 -11.523 -3.218 -1.585 1.00 0.00 C HETATM 22 C22 UNL 1 -12.908 -3.488 -0.985 1.00 0.00 C HETATM 23 O1 UNL 1 -12.909 -4.605 -0.172 1.00 0.00 O HETATM 24 C23 UNL 1 -13.371 -2.314 -0.168 1.00 0.00 C HETATM 25 C24 UNL 1 -13.241 -1.007 -0.862 1.00 0.00 C HETATM 26 C25 UNL 1 -13.600 0.088 0.107 1.00 0.00 C HETATM 27 C26 UNL 1 -12.466 0.423 1.053 1.00 0.00 C HETATM 28 O2 UNL 1 -12.300 -0.486 2.069 1.00 0.00 O HETATM 29 C27 UNL 1 -3.808 0.452 0.181 1.00 0.00 C HETATM 30 O3 UNL 1 -3.412 1.577 -0.147 1.00 0.00 O HETATM 31 S1 UNL 1 -3.204 -0.906 -0.856 1.00 0.00 S HETATM 32 C28 UNL 1 -1.986 -0.278 -2.042 1.00 0.00 C HETATM 33 C29 UNL 1 -1.476 -1.415 -2.876 1.00 0.00 C HETATM 34 N1 UNL 1 -0.855 -2.477 -2.278 1.00 0.00 N HETATM 35 C30 UNL 1 -0.335 -2.966 -1.287 1.00 0.00 C HETATM 36 O4 UNL 1 0.190 -4.304 -1.320 1.00 0.00 O1- HETATM 37 C31 UNL 1 -0.177 -2.304 0.017 1.00 0.00 C HETATM 38 C32 UNL 1 1.245 -2.407 0.532 1.00 0.00 C HETATM 39 N2 UNL 1 2.213 -1.778 -0.339 1.00 0.00 N HETATM 40 C33 UNL 1 2.683 -0.604 -0.097 1.00 0.00 C HETATM 41 O5 UNL 1 2.242 0.063 1.027 1.00 0.00 O1- HETATM 42 C34 UNL 1 3.673 -0.014 -1.021 1.00 0.00 C HETATM 43 O6 UNL 1 3.905 -0.894 -2.067 1.00 0.00 O HETATM 44 C35 UNL 1 4.987 0.145 -0.272 1.00 0.00 C HETATM 45 C36 UNL 1 4.720 1.059 0.909 1.00 0.00 C HETATM 46 C37 UNL 1 5.380 -1.226 0.210 1.00 0.00 C HETATM 47 C38 UNL 1 6.094 0.699 -1.113 1.00 0.00 C HETATM 48 O7 UNL 1 7.227 0.782 -0.287 1.00 0.00 O HETATM 49 P1 UNL 1 8.579 1.376 -1.058 1.00 0.00 P HETATM 50 O8 UNL 1 9.122 2.551 -0.237 1.00 0.00 O HETATM 51 O9 UNL 1 8.128 1.981 -2.562 1.00 0.00 O HETATM 52 O10 UNL 1 9.788 0.192 -1.213 1.00 0.00 O HETATM 53 P2 UNL 1 9.802 -0.791 0.154 1.00 0.00 P HETATM 54 O11 UNL 1 9.589 -2.246 -0.273 1.00 0.00 O HETATM 55 O12 UNL 1 8.490 -0.397 1.154 1.00 0.00 O HETATM 56 O13 UNL 1 11.260 -0.743 0.987 1.00 0.00 O HETATM 57 C39 UNL 1 12.022 0.369 0.645 1.00 0.00 C HETATM 58 C40 UNL 1 13.293 0.300 1.446 1.00 0.00 C HETATM 59 O14 UNL 1 13.943 -0.878 1.111 1.00 0.00 O HETATM 60 C41 UNL 1 15.254 -0.760 1.518 1.00 0.00 C HETATM 61 N3 UNL 1 16.093 -1.372 0.480 1.00 0.00 N HETATM 62 C42 UNL 1 15.706 -1.887 -0.708 1.00 0.00 C HETATM 63 N4 UNL 1 16.758 -2.354 -1.385 1.00 0.00 N HETATM 64 C43 UNL 1 17.863 -2.158 -0.659 1.00 0.00 C HETATM 65 C44 UNL 1 19.201 -2.435 -0.856 1.00 0.00 C HETATM 66 N5 UNL 1 19.661 -3.065 -2.042 1.00 0.00 N HETATM 67 N6 UNL 1 20.092 -2.105 0.090 1.00 0.00 N HETATM 68 C45 UNL 1 19.681 -1.513 1.213 1.00 0.00 C HETATM 69 N7 UNL 1 18.365 -1.238 1.412 1.00 0.00 N HETATM 70 C46 UNL 1 17.428 -1.543 0.504 1.00 0.00 C HETATM 71 C47 UNL 1 15.597 0.699 1.587 1.00 0.00 C HETATM 72 O15 UNL 1 15.809 1.073 2.894 1.00 0.00 O HETATM 73 C48 UNL 1 14.307 1.335 1.070 1.00 0.00 C HETATM 74 O16 UNL 1 14.092 2.563 1.672 1.00 0.00 O HETATM 75 P3 UNL 1 14.061 3.739 0.447 1.00 0.00 P HETATM 76 O17 UNL 1 13.853 5.123 0.988 1.00 0.00 O HETATM 77 O18 UNL 1 15.553 3.724 -0.389 1.00 0.00 O1- HETATM 78 O19 UNL 1 12.866 3.349 -0.698 1.00 0.00 O1- HETATM 79 H1 UNL 1 -4.171 -1.921 1.150 1.00 0.00 H HETATM 80 H2 UNL 1 -5.206 -1.406 2.582 1.00 0.00 H HETATM 81 H3 UNL 1 -5.888 -1.504 0.874 1.00 0.00 H HETATM 82 H4 UNL 1 -5.815 0.632 2.928 1.00 0.00 H HETATM 83 H5 UNL 1 -4.549 2.773 3.070 1.00 0.00 H HETATM 84 H6 UNL 1 -4.076 2.809 1.403 1.00 0.00 H HETATM 85 H7 UNL 1 -5.724 4.434 1.894 1.00 0.00 H HETATM 86 H8 UNL 1 -6.702 3.319 2.843 1.00 0.00 H HETATM 87 H9 UNL 1 -7.746 4.115 0.810 1.00 0.00 H HETATM 88 H10 UNL 1 -6.751 4.275 -1.168 1.00 0.00 H HETATM 89 H11 UNL 1 -5.332 3.432 -0.607 1.00 0.00 H HETATM 90 H12 UNL 1 -6.667 2.527 -1.355 1.00 0.00 H HETATM 91 H13 UNL 1 -7.441 1.088 1.270 1.00 0.00 H HETATM 92 H14 UNL 1 -8.214 1.999 3.182 1.00 0.00 H HETATM 93 H15 UNL 1 -8.706 3.543 2.441 1.00 0.00 H HETATM 94 H16 UNL 1 -10.395 1.386 3.063 1.00 0.00 H HETATM 95 H17 UNL 1 -10.852 2.781 2.037 1.00 0.00 H HETATM 96 H18 UNL 1 -9.509 0.095 1.363 1.00 0.00 H HETATM 97 H19 UNL 1 -11.516 1.436 -0.528 1.00 0.00 H HETATM 98 H20 UNL 1 -11.056 -1.387 0.273 1.00 0.00 H HETATM 99 H21 UNL 1 -8.880 -1.347 -0.263 1.00 0.00 H HETATM 100 H22 UNL 1 -9.411 -1.088 -1.920 1.00 0.00 H HETATM 101 H23 UNL 1 -8.808 1.075 -1.987 1.00 0.00 H HETATM 102 H24 UNL 1 -7.606 0.391 -0.867 1.00 0.00 H HETATM 103 H25 UNL 1 -9.030 3.783 -0.691 1.00 0.00 H HETATM 104 H26 UNL 1 -10.541 3.310 0.099 1.00 0.00 H HETATM 105 H27 UNL 1 -10.228 2.650 -1.505 1.00 0.00 H HETATM 106 H28 UNL 1 -11.155 0.848 -2.791 1.00 0.00 H HETATM 107 H29 UNL 1 -12.777 1.157 -2.099 1.00 0.00 H HETATM 108 H30 UNL 1 -12.567 0.009 -3.437 1.00 0.00 H HETATM 109 H31 UNL 1 -10.843 -1.841 -3.157 1.00 0.00 H HETATM 110 H32 UNL 1 -12.588 -2.117 -3.043 1.00 0.00 H HETATM 111 H33 UNL 1 -11.327 -4.103 -2.252 1.00 0.00 H HETATM 112 H34 UNL 1 -10.746 -3.136 -0.798 1.00 0.00 H HETATM 113 H35 UNL 1 -13.579 -3.704 -1.848 1.00 0.00 H HETATM 114 H36 UNL 1 -13.655 -4.498 0.485 1.00 0.00 H HETATM 115 H37 UNL 1 -14.468 -2.471 0.029 1.00 0.00 H HETATM 116 H38 UNL 1 -12.886 -2.373 0.820 1.00 0.00 H HETATM 117 H39 UNL 1 -14.015 -0.972 -1.676 1.00 0.00 H HETATM 118 H40 UNL 1 -14.423 -0.300 0.743 1.00 0.00 H HETATM 119 H41 UNL 1 -13.983 0.996 -0.381 1.00 0.00 H HETATM 120 H42 UNL 1 -12.769 1.399 1.537 1.00 0.00 H HETATM 121 H43 UNL 1 -12.890 -0.328 2.849 1.00 0.00 H HETATM 122 H44 UNL 1 -1.152 0.258 -1.589 1.00 0.00 H HETATM 123 H45 UNL 1 -2.499 0.437 -2.757 1.00 0.00 H HETATM 124 H46 UNL 1 -0.733 -0.937 -3.612 1.00 0.00 H HETATM 125 H47 UNL 1 -2.282 -1.776 -3.590 1.00 0.00 H HETATM 126 H48 UNL 1 -0.825 -2.852 0.747 1.00 0.00 H HETATM 127 H49 UNL 1 -0.451 -1.253 0.057 1.00 0.00 H HETATM 128 H50 UNL 1 1.250 -1.962 1.547 1.00 0.00 H HETATM 129 H51 UNL 1 1.513 -3.490 0.563 1.00 0.00 H HETATM 130 H52 UNL 1 3.298 0.955 -1.405 1.00 0.00 H HETATM 131 H53 UNL 1 3.032 -1.155 -2.451 1.00 0.00 H HETATM 132 H54 UNL 1 5.613 1.611 1.217 1.00 0.00 H HETATM 133 H55 UNL 1 4.410 0.444 1.785 1.00 0.00 H HETATM 134 H56 UNL 1 3.867 1.716 0.663 1.00 0.00 H HETATM 135 H57 UNL 1 6.268 -1.588 -0.329 1.00 0.00 H HETATM 136 H58 UNL 1 4.534 -1.945 0.170 1.00 0.00 H HETATM 137 H59 UNL 1 5.645 -1.142 1.285 1.00 0.00 H HETATM 138 H60 UNL 1 6.304 0.078 -2.002 1.00 0.00 H HETATM 139 H61 UNL 1 5.877 1.732 -1.466 1.00 0.00 H HETATM 140 H62 UNL 1 7.919 2.948 -2.478 1.00 0.00 H HETATM 141 H63 UNL 1 8.279 -1.180 1.733 1.00 0.00 H HETATM 142 H64 UNL 1 11.484 1.313 0.773 1.00 0.00 H HETATM 143 H65 UNL 1 12.301 0.254 -0.421 1.00 0.00 H HETATM 144 H66 UNL 1 13.089 0.353 2.553 1.00 0.00 H HETATM 145 H67 UNL 1 15.367 -1.279 2.485 1.00 0.00 H HETATM 146 H68 UNL 1 14.666 -1.893 -1.019 1.00 0.00 H HETATM 147 H69 UNL 1 20.329 -3.867 -1.993 1.00 0.00 H HETATM 148 H70 UNL 1 19.355 -2.762 -3.013 1.00 0.00 H HETATM 149 H71 UNL 1 20.367 -1.232 1.999 1.00 0.00 H HETATM 150 H72 UNL 1 16.470 0.969 0.955 1.00 0.00 H HETATM 151 H73 UNL 1 15.491 0.371 3.530 1.00 0.00 H HETATM 152 H74 UNL 1 14.413 1.419 -0.016 1.00 0.00 H CONECT 1 2 79 80 81 CONECT 2 3 3 29 CONECT 3 4 82 CONECT 4 5 83 84 CONECT 5 6 85 86 CONECT 6 7 8 87 CONECT 7 88 89 90 CONECT 8 9 16 91 CONECT 9 10 92 93 CONECT 10 11 94 95 CONECT 11 12 16 96 CONECT 12 13 27 97 CONECT 13 14 18 98 CONECT 14 15 99 100 CONECT 15 16 101 102 CONECT 16 17 CONECT 17 103 104 105 CONECT 18 19 20 25 CONECT 19 106 107 108 CONECT 20 21 109 110 CONECT 21 22 111 112 CONECT 22 23 24 113 CONECT 23 114 CONECT 24 25 115 116 CONECT 25 26 117 CONECT 26 27 118 119 CONECT 27 28 120 CONECT 28 121 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 122 123 CONECT 33 34 124 125 CONECT 34 35 35 CONECT 35 36 37 CONECT 37 38 126 127 CONECT 38 39 128 129 CONECT 39 40 40 CONECT 40 41 42 CONECT 42 43 44 130 CONECT 43 131 CONECT 44 45 46 47 CONECT 45 132 133 134 CONECT 46 135 136 137 CONECT 47 48 138 139 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 140 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 141 CONECT 56 57 CONECT 57 58 142 143 CONECT 58 59 73 144 CONECT 59 60 CONECT 60 61 71 145 CONECT 61 62 70 CONECT 62 63 63 146 CONECT 63 64 CONECT 64 65 65 70 CONECT 65 66 67 CONECT 66 147 148 CONECT 67 68 68 CONECT 68 69 149 CONECT 69 70 70 CONECT 71 72 73 150 CONECT 72 151 CONECT 73 74 152 CONECT 74 75 CONECT 75 76 76 77 78 END SMILES for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(/C)C(=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)[C@]1([H])OP([O-])([O-])=O INCHI for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA)InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9-/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 3D Structure for HMDB0303962 ((24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H74N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1178.13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1177.399499678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(2Z,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylhept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(/C)C(=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)[C@]1([H])OP([O-])([O-])=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9-/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SEBZZAWTQNNGPK-DEYSOCMHSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Acyl CoAs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB030102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 90657546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
