Showing metabocard for (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA (HMDB0303961)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 06:00:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 06:00:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa can be found in a number of food items such as cauliflower, cereals and cereal products, lambsquarters, and jute, which makes (24e)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)
Mrv1533007131514022D
94100 0 0 1 0 999 V2000
0.7294 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 5.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0379 6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 4.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4974 9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1129 6.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1288 10.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4690 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9249 0.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0297 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.3146 9.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2812 0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4176 3.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6702 8.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5158 10.0087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.4912 5.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-16.0985 9.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7494 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.6981 11.0154 0.0000 O 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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17 16 1 0 0 0 0
25 1 1 6 0 0 0
25 8 1 0 0 0 0
26 2 1 0 0 0 0
26 9 2 0 0 0 0
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36 31 1 0 0 0 0
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34 89 1 1 0 0 0
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38 91 1 1 0 0 0
39 92 1 1 0 0 0
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44 94 1 6 0 0 0
M CHG 4 59 -1 62 -1 64 -1 65 -1
M END
3D MOL for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)HMDB0303961
RDKit 3D
(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA
153159 0 0 0 0 0 0 0 0999 V2000
-2.6147 -0.7098 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8608 0.0557 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8282 -1.0462 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3913 -1.6951 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0584 -2.1522 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2955 -2.2961 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2372 -1.1540 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3764 0.7326 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4090 1.5115 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 4.6528 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 5.5123 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6638 1.6284 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0752 3.0872 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4823 2.8373 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 0.6550 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9679 -1.0639 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1267 -3.9546 4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7718 -5.1967 3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3739 -1.9998 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4234 -0.8821 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9087 -1.7389 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8860 0.9632 -2.7957 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
15 17 1 0
17 18 1 1
13 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
2 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 3
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
50 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
54 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 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
61 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
76 79 1 0
17 8 1 0
26 19 1 0
74 59 1 0
17 11 1 0
71 62 1 0
28 12 1 0
71 65 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 6
7 89 1 0
7 90 1 0
7 91 1 0
8 92 1 6
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 6
12 98 1 1
13 99 1 6
14100 1 0
14101 1 0
15102 1 6
16103 1 0
18104 1 0
18105 1 0
18106 1 0
20107 1 0
20108 1 0
20109 1 0
21110 1 0
21111 1 0
22112 1 0
22113 1 0
23114 1 1
24115 1 0
25116 1 0
25117 1 0
26118 1 1
27119 1 0
27120 1 0
28121 1 1
29122 1 0
33123 1 0
33124 1 0
34125 1 0
34126 1 0
38127 1 0
38128 1 0
39129 1 0
39130 1 0
43131 1 1
44132 1 0
46133 1 0
46134 1 0
46135 1 0
47136 1 0
47137 1 0
47138 1 0
48139 1 0
48140 1 0
52141 1 0
56142 1 0
58143 1 0
58144 1 0
59145 1 6
61146 1 6
63147 1 0
67148 1 0
67149 1 0
69150 1 0
72151 1 1
73152 1 0
74153 1 6
M CHG 4 37 -1 42 -1 78 -1 79 -1
M END
3D SDF for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)
Mrv1533007131514022D
94100 0 0 1 0 999 V2000
0.7294 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 5.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0379 6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 4.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4974 9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1129 6.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1288 10.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4690 7.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.3176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0332 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 2.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8100 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9249 0.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0297 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1221 2.6391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3146 9.4264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2812 0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4176 3.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.6702 8.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5158 10.0087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7037 10.1539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4912 5.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4711 8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0985 9.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6739 5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6286 9.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8505 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8021 5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7494 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.0428 8.1703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3630 4.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.7004 9.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3278 9.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.2811 7.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.3561 8.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 3.9385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-15.1106 10.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9975 4.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1676 5.6926 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3568 0.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4614 10.1330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-12.5805 11.7787 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-11.6981 11.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4821 7.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2564 9.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0053 7.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4769 7.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1865 8.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9302 6.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8863 8.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3438 10.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5520 8.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5209 10.9558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-11.3692 8.4365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-10.2411 7.5595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 1.5331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 -0.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 3.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8430 10.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2765 10.7982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0635 9.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9848 5.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3056 9.6630 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
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
25 1 1 6 0 0 0
25 8 1 0 0 0 0
26 2 1 0 0 0 0
26 9 2 0 0 0 0
27 18 1 0 0 0 0
27 19 1 0 0 0 0
28 12 1 0 0 0 0
28 18 1 0 0 0 0
29 10 1 0 0 0 0
29 25 1 1 0 0 0
30 11 1 0 0 0 0
31 20 1 0 0 0 0
32 19 1 0 0 0 0
33 21 1 1 0 0 0
34 20 1 0 0 0 0
35 13 1 0 0 0 0
36 30 1 0 0 0 0
36 31 1 0 0 0 0
36 32 1 0 0 0 0
39 33 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 26 1 0 0 0 0
46 3 1 0 0 0 0
46 4 1 0 0 0 0
46 22 1 0 0 0 0
46 40 1 0 0 0 0
47 5 1 1 0 0 0
47 14 1 0 0 0 0
47 27 1 0 0 0 0
47 31 1 0 0 0 0
48 6 1 1 0 0 0
48 29 1 0 0 0 0
48 30 1 0 0 0 0
48 34 1 0 0 0 0
49 41 1 0 0 0 0
50 16 1 4 0 0 0
50 35 2 0 0 0 0
51 15 1 4 0 0 0
51 43 2 0 0 0 0
52 23 2 0 0 0 0
52 41 1 0 0 0 0
53 23 1 0 0 0 0
53 42 2 0 0 0 0
54 24 2 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
28 56 1 6 0 0 0
32 57 1 6 0 0 0
34 58 1 6 0 0 0
59 35 1 0 0 0 0
38 60 1 6 0 0 0
40 61 1 1 0 0 0
62 43 1 0 0 0 0
63 45 2 0 0 0 0
71 21 1 0 0 0 0
72 22 1 0 0 0 0
73 33 1 0 0 0 0
73 44 1 0 0 0 0
39 74 1 1 0 0 0
76 64 1 0 0 0 0
76 65 1 0 0 0 0
76 66 2 0 0 0 0
76 74 1 0 0 0 0
77 67 1 0 0 0 0
77 68 2 0 0 0 0
77 71 1 0 0 0 0
77 75 1 0 0 0 0
78 69 1 0 0 0 0
78 70 2 0 0 0 0
78 72 1 0 0 0 0
78 75 1 0 0 0 0
79 17 1 0 0 0 0
79 45 1 0 0 0 0
80 9 1 0 0 0 0
25 81 1 1 0 0 0
27 82 1 1 0 0 0
28 83 1 1 0 0 0
29 84 1 6 0 0 0
30 85 1 6 0 0 0
31 86 1 6 0 0 0
32 87 1 1 0 0 0
33 88 1 6 0 0 0
34 89 1 1 0 0 0
36 90 1 1 0 0 0
38 91 1 1 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
44 94 1 6 0 0 0
M CHG 4 59 -1 62 -1 64 -1 65 -1
M END
> <DATABASE_ID>
HMDB0303961
> <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])C[C@]([H])(O)[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/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
> <INCHI_KEY>
QVDPWQVOSKJUES-JMOYVIBVSA-J
> <FORMULA>
C48H74N7O20P3S
> <MOLECULAR_WEIGHT>
1194.13
> <EXACT_MASS>
1193.394414298
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
118.54378931466289
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <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)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
-0.06439761938861817
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8950872030462413
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199655618604549
> <JCHEM_PKA_STRONGEST_BASIC>
4.906214475906129
> <JCHEM_POLAR_SURFACE_AREA>
442.6200000000001
> <JCHEM_REFRACTIVITY>
304.9065999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.40e+00 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]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)HMDB0303961
RDKit 3D
(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA
153159 0 0 0 0 0 0 0 0999 V2000
-2.6147 -0.7098 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 -0.9396 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -0.4060 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 0.3978 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -0.1801 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3549 -0.6365 -0.7143 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7780 -1.7550 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6798 -1.0727 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8038 -2.2144 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2453 -2.1355 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8502 -1.0661 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0683 -0.4062 0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4112 0.6536 -0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2933 1.6738 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0198 1.0173 -0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1485 0.5036 -1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6475 -0.0892 0.2945 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2717 0.3137 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7730 1.2193 -0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.7520 2.7348 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6062 0.7851 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9894 1.3469 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7084 1.0922 0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.3337 -0.1740 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8699 1.2818 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4805 0.7335 1.1391 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.5319 -0.7620 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1982 -1.4132 0.9573 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1718 -2.3608 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.7798 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9749 -2.0115 -2.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -2.5018 -1.4269 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 -1.7991 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -0.4178 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -0.4980 -1.9595 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 -0.7765 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 -0.8147 -3.4186 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5739 -1.0670 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6683 -0.0032 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 -0.2413 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -0.2365 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 0.0352 1.7162 O 0 0 0 0 0 1 0 0 0 0 0 0
6.4799 -0.4985 2.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4808 0.5105 3.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8898 -0.4884 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7959 -0.8135 2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1242 -1.5638 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3300 0.8715 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 1.4357 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0741 2.9495 -0.2616 P 0 0 0 0 0 5 0 0 0 0 0 0
7.2276 3.3508 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 4.1139 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 2.9421 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6380 3.8077 0.3298 P 0 0 0 0 0 5 0 0 0 0 0 0
10.1460 3.6090 1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5976 5.4368 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2086 3.2444 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3645 2.4774 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7943 1.9891 -1.0918 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0364 1.2264 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9045 0.2144 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9695 -0.8294 0.6325 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0044 -1.3660 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5208 -2.3438 2.1815 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8464 -2.4329 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8461 -3.2269 2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5571 -4.1893 3.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0939 -3.0685 1.9850 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3789 -2.1372 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3875 -1.3715 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1037 -1.4710 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 -0.2464 -1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2797 -0.8640 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8671 1.0579 -2.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8265 1.4471 -3.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2066 1.6566 -4.7500 P 0 0 0 0 0 5 0 0 0 0 0 0
15.1562 0.9951 -5.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6831 0.9801 -4.9275 O 0 0 0 0 0 1 0 0 0 0 0 0
14.1996 3.3161 -5.1246 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.8292 0.0177 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 -0.4482 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 -1.7173 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -0.5844 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.9176 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 1.3389 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8821 0.6977 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -0.9257 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4676 0.2299 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9185 -2.2433 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6756 -1.4432 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5556 -2.5883 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2500 -1.4561 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6828 -3.1892 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1399 -2.2410 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7588 -3.0796 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2517 -1.9383 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9915 -1.4408 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0314 0.1333 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2843 0.1105 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4963 2.4976 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1732 2.1317 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2064 1.7943 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5123 1.0049 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1381 0.2488 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9645 1.3572 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5182 -0.3526 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4480 3.0111 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8046 3.0930 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0841 3.1700 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0754 1.2554 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5537 -0.3028 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9798 2.4088 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5676 0.8063 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5587 1.8265 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8903 -0.2048 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8553 2.3394 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3710 0.7097 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9353 1.0477 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2161 -1.1725 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0262 -1.0580 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9805 -1.9803 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9388 -2.0010 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -2.4630 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -1.6631 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.0186 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 0.2455 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -1.0795 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 -2.0736 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 1.0100 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1654 -0.1639 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -1.4509 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 1.3792 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8608 0.0557 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8282 -1.0462 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3913 -1.6951 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0584 -2.1522 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2955 -2.2961 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2372 -1.1540 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3764 0.7326 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4090 1.5115 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 4.6528 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7122 5.5123 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6638 1.6284 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0752 3.0872 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4823 2.8373 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 0.6550 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9679 -1.0639 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1267 -3.9546 4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7718 -5.1967 3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3739 -1.9998 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4234 -0.8821 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9087 -1.7389 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8860 0.9632 -2.7957 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
15 17 1 0
17 18 1 1
13 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
2 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 3
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
50 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
54 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 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
61 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
76 79 1 0
17 8 1 0
26 19 1 0
74 59 1 0
17 11 1 0
71 62 1 0
28 12 1 0
71 65 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 6
7 89 1 0
7 90 1 0
7 91 1 0
8 92 1 6
9 93 1 0
9 94 1 0
10 95 1 0
10 96 1 0
11 97 1 6
12 98 1 1
13 99 1 6
14100 1 0
14101 1 0
15102 1 6
16103 1 0
18104 1 0
18105 1 0
18106 1 0
20107 1 0
20108 1 0
20109 1 0
21110 1 0
21111 1 0
22112 1 0
22113 1 0
23114 1 1
24115 1 0
25116 1 0
25117 1 0
26118 1 1
27119 1 0
27120 1 0
28121 1 1
29122 1 0
33123 1 0
33124 1 0
34125 1 0
34126 1 0
38127 1 0
38128 1 0
39129 1 0
39130 1 0
43131 1 1
44132 1 0
46133 1 0
46134 1 0
46135 1 0
47136 1 0
47137 1 0
47138 1 0
48139 1 0
48140 1 0
52141 1 0
56142 1 0
58143 1 0
58144 1 0
59145 1 6
61146 1 6
63147 1 0
67148 1 0
67149 1 0
69150 1 0
72151 1 1
73152 1 0
74153 1 6
M CHG 4 37 -1 42 -1 78 -1 79 -1
M END
PDB for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-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 1.362 -0.834 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.850 2.441 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.857 10.467 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.004 11.628 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.290 1.123 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.594 0.373 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.690 -0.412 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.744 0.803 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.215 -0.202 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.298 3.288 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.573 4.152 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.322 1.666 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.638 6.347 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.806 1.394 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.219 7.773 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.007 4.499 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.427 3.073 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.853 4.291 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.344 5.197 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.774 0.852 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -23.328 17.385 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -17.011 12.474 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -31.974 18.951 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -28.875 14.906 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.781 0.593 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.795 1.225 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.337 4.020 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.845 3.114 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.726 1.809 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.789 3.207 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.297 2.301 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.828 4.926 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -24.854 17.596 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.258 0.581 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.113 6.136 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.305 3.478 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -31.118 15.993 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -27.096 18.683 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -25.580 18.954 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -15.850 9.621 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -32.613 16.361 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -30.051 17.103 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -14.325 9.410 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -27.307 17.157 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.321 1.435 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.430 11.047 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.813 2.572 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.266 1.759 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -33.680 15.251 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 -9.533 4.710 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 -13.744 7.984 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -33.041 17.841 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 -30.479 18.582 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 -30.391 14.635 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 -28.665 16.431 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 12.361 3.385 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 4.835 6.104 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.735 -0.867 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -9.168 7.352 0.000 0.00 0.00 O-1 HETATM 60 O UNK 0 -28.206 19.750 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -16.795 8.405 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -13.379 10.626 0.000 0.00 0.00 O-1 HETATM 63 O UNK 0 -6.266 0.220 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -23.261 18.915 0.000 0.00 0.00 O-1 HETATM 65 O UNK 0 -23.484 21.987 0.000 0.00 0.00 O-1 HETATM 66 O UNK 0 -21.836 20.562 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -21.433 14.223 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -21.012 17.274 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -20.543 13.531 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -17.690 14.691 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -22.748 15.959 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -18.536 12.685 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -25.921 16.486 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -24.908 20.340 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -19.697 15.538 0.000 0.00 0.00 O+0 HETATM 76 P UNK 0 -23.372 20.451 0.000 0.00 0.00 P+0 HETATM 77 P UNK 0 -21.223 15.748 0.000 0.00 0.00 P+0 HETATM 78 P UNK 0 -19.117 14.111 0.000 0.00 0.00 P+0 HETATM 79 S UNK 0 -5.901 2.862 0.000 0.00 0.00 S+0 HETATM 80 H UNK 0 -4.160 -1.418 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.164 -0.623 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 6.821 3.749 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 11.369 4.562 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 0.214 2.099 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 4.158 4.702 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 4.782 2.030 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 6.351 6.375 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 -23.974 18.860 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 5.251 -0.596 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 4.127 2.485 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 -26.649 20.157 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 -26.252 17.568 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 -14.905 10.837 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 -28.570 18.038 0.000 0.00 0.00 H+0 CONECT 1 25 CONECT 2 26 CONECT 3 46 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 8 9 CONECT 8 7 25 CONECT 9 7 26 80 CONECT 10 11 29 CONECT 11 10 30 CONECT 12 14 28 CONECT 13 15 35 CONECT 14 12 47 CONECT 15 13 51 CONECT 16 17 50 CONECT 17 16 79 CONECT 18 27 28 CONECT 19 27 32 CONECT 20 31 34 CONECT 21 33 71 CONECT 22 46 72 CONECT 23 52 53 CONECT 24 54 55 CONECT 25 1 8 29 81 CONECT 26 2 9 45 CONECT 27 18 19 47 82 CONECT 28 12 18 56 83 CONECT 29 10 25 48 84 CONECT 30 11 36 48 85 CONECT 31 20 36 47 86 CONECT 32 19 36 57 87 CONECT 33 21 39 73 88 CONECT 34 20 48 58 89 CONECT 35 13 50 59 CONECT 36 30 31 32 90 CONECT 37 41 42 54 CONECT 38 39 44 60 91 CONECT 39 33 38 74 92 CONECT 40 43 46 61 93 CONECT 41 37 49 52 CONECT 42 37 53 55 CONECT 43 40 51 62 CONECT 44 38 55 73 94 CONECT 45 26 63 79 CONECT 46 3 4 22 40 CONECT 47 5 14 27 31 CONECT 48 6 29 30 34 CONECT 49 41 CONECT 50 16 35 CONECT 51 15 43 CONECT 52 23 41 CONECT 53 23 42 CONECT 54 24 37 CONECT 55 24 42 44 CONECT 56 28 CONECT 57 32 CONECT 58 34 CONECT 59 35 CONECT 60 38 CONECT 61 40 CONECT 62 43 CONECT 63 45 CONECT 64 76 CONECT 65 76 CONECT 66 76 CONECT 67 77 CONECT 68 77 CONECT 69 78 CONECT 70 78 CONECT 71 21 77 CONECT 72 22 78 CONECT 73 33 44 CONECT 74 39 76 CONECT 75 77 78 CONECT 76 64 65 66 74 CONECT 77 67 68 71 75 CONECT 78 69 70 72 75 CONECT 79 17 45 CONECT 80 9 CONECT 81 25 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 36 CONECT 91 38 CONECT 92 39 CONECT 93 40 CONECT 94 44 MASTER 0 0 0 0 0 0 0 0 94 0 200 0 END 3D PDB for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)COMPND HMDB0303961 HETATM 1 C1 UNL 1 -2.615 -0.710 0.662 1.00 0.00 C HETATM 2 C2 UNL 1 -3.117 -0.940 -0.703 1.00 0.00 C HETATM 3 C3 UNL 1 -4.277 -0.406 -1.053 1.00 0.00 C HETATM 4 C4 UNL 1 -5.114 0.398 -0.214 1.00 0.00 C HETATM 5 C5 UNL 1 -6.390 -0.180 0.305 1.00 0.00 C HETATM 6 C6 UNL 1 -7.355 -0.637 -0.714 1.00 0.00 C HETATM 7 C7 UNL 1 -6.778 -1.755 -1.608 1.00 0.00 C HETATM 8 C8 UNL 1 -8.680 -1.073 -0.286 1.00 0.00 C HETATM 9 C9 UNL 1 -8.804 -2.214 0.662 1.00 0.00 C HETATM 10 C10 UNL 1 -10.245 -2.136 1.209 1.00 0.00 C HETATM 11 C11 UNL 1 -10.850 -1.066 0.350 1.00 0.00 C HETATM 12 C12 UNL 1 -12.068 -0.406 0.832 1.00 0.00 C HETATM 13 C13 UNL 1 -12.411 0.654 -0.229 1.00 0.00 C HETATM 14 C14 UNL 1 -11.293 1.674 -0.176 1.00 0.00 C HETATM 15 C15 UNL 1 -10.020 1.017 -0.617 1.00 0.00 C HETATM 16 O1 UNL 1 -10.149 0.504 -1.906 1.00 0.00 O HETATM 17 C16 UNL 1 -9.647 -0.089 0.294 1.00 0.00 C HETATM 18 C17 UNL 1 -9.272 0.314 1.687 1.00 0.00 C HETATM 19 C18 UNL 1 -13.773 1.219 -0.085 1.00 0.00 C HETATM 20 C19 UNL 1 -13.752 2.735 -0.136 1.00 0.00 C HETATM 21 C20 UNL 1 -14.606 0.785 -1.299 1.00 0.00 C HETATM 22 C21 UNL 1 -15.989 1.347 -1.260 1.00 0.00 C HETATM 23 C22 UNL 1 -16.708 1.092 0.027 1.00 0.00 C HETATM 24 O2 UNL 1 -17.334 -0.174 0.023 1.00 0.00 O HETATM 25 C23 UNL 1 -15.870 1.282 1.248 1.00 0.00 C HETATM 26 C24 UNL 1 -14.480 0.733 1.139 1.00 0.00 C HETATM 27 C25 UNL 1 -14.532 -0.762 1.147 1.00 0.00 C HETATM 28 C26 UNL 1 -13.198 -1.413 0.957 1.00 0.00 C HETATM 29 O3 UNL 1 -13.172 -2.361 -0.054 1.00 0.00 O HETATM 30 C27 UNL 1 -2.386 -1.780 -1.632 1.00 0.00 C HETATM 31 O4 UNL 1 -2.975 -2.012 -2.777 1.00 0.00 O HETATM 32 S1 UNL 1 -0.839 -2.502 -1.427 1.00 0.00 S HETATM 33 C28 UNL 1 0.291 -1.799 -0.259 1.00 0.00 C HETATM 34 C29 UNL 1 0.773 -0.418 -0.710 1.00 0.00 C HETATM 35 N1 UNL 1 1.439 -0.498 -1.960 1.00 0.00 N HETATM 36 C30 UNL 1 2.651 -0.776 -2.127 1.00 0.00 C HETATM 37 O5 UNL 1 3.155 -0.815 -3.419 1.00 0.00 O1- HETATM 38 C31 UNL 1 3.574 -1.067 -1.022 1.00 0.00 C HETATM 39 C32 UNL 1 4.668 -0.003 -1.073 1.00 0.00 C HETATM 40 N2 UNL 1 5.611 -0.241 -0.033 1.00 0.00 N HETATM 41 C33 UNL 1 5.439 -0.237 1.222 1.00 0.00 C HETATM 42 O6 UNL 1 4.159 0.035 1.716 1.00 0.00 O1- HETATM 43 C34 UNL 1 6.480 -0.498 2.224 1.00 0.00 C HETATM 44 O7 UNL 1 6.481 0.510 3.220 1.00 0.00 O HETATM 45 C35 UNL 1 7.890 -0.488 1.661 1.00 0.00 C HETATM 46 C36 UNL 1 8.796 -0.814 2.872 1.00 0.00 C HETATM 47 C37 UNL 1 8.124 -1.564 0.643 1.00 0.00 C HETATM 48 C38 UNL 1 8.330 0.871 1.204 1.00 0.00 C HETATM 49 O8 UNL 1 7.571 1.436 0.221 1.00 0.00 O HETATM 50 P1 UNL 1 8.074 2.949 -0.262 1.00 0.00 P HETATM 51 O9 UNL 1 7.228 3.351 -1.475 1.00 0.00 O HETATM 52 O10 UNL 1 7.879 4.114 0.948 1.00 0.00 O HETATM 53 O11 UNL 1 9.680 2.942 -0.770 1.00 0.00 O HETATM 54 P2 UNL 1 10.638 3.808 0.330 1.00 0.00 P HETATM 55 O12 UNL 1 10.146 3.609 1.734 1.00 0.00 O HETATM 56 O13 UNL 1 10.598 5.437 -0.087 1.00 0.00 O HETATM 57 O14 UNL 1 12.209 3.244 0.165 1.00 0.00 O HETATM 58 C39 UNL 1 12.364 2.477 -0.989 1.00 0.00 C HETATM 59 C40 UNL 1 13.794 1.989 -1.092 1.00 0.00 C HETATM 60 O15 UNL 1 14.036 1.226 0.038 1.00 0.00 O HETATM 61 C41 UNL 1 14.904 0.214 -0.341 1.00 0.00 C HETATM 62 N3 UNL 1 14.969 -0.829 0.632 1.00 0.00 N HETATM 63 C42 UNL 1 14.004 -1.366 1.381 1.00 0.00 C HETATM 64 N4 UNL 1 14.521 -2.344 2.181 1.00 0.00 N HETATM 65 C43 UNL 1 15.846 -2.433 1.938 1.00 0.00 C HETATM 66 C44 UNL 1 16.846 -3.227 2.444 1.00 0.00 C HETATM 67 N5 UNL 1 16.557 -4.189 3.431 1.00 0.00 N HETATM 68 N6 UNL 1 18.094 -3.069 1.985 1.00 0.00 N HETATM 69 C45 UNL 1 18.379 -2.137 1.031 1.00 0.00 C HETATM 70 N7 UNL 1 17.387 -1.372 0.549 1.00 0.00 N HETATM 71 C46 UNL 1 16.104 -1.471 0.961 1.00 0.00 C HETATM 72 C47 UNL 1 14.317 -0.246 -1.656 1.00 0.00 C HETATM 73 O16 UNL 1 15.280 -0.864 -2.456 1.00 0.00 O HETATM 74 C48 UNL 1 13.867 1.058 -2.278 1.00 0.00 C HETATM 75 O17 UNL 1 14.827 1.447 -3.195 1.00 0.00 O HETATM 76 P3 UNL 1 14.207 1.657 -4.750 1.00 0.00 P HETATM 77 O18 UNL 1 15.156 0.995 -5.719 1.00 0.00 O HETATM 78 O19 UNL 1 12.683 0.980 -4.927 1.00 0.00 O1- HETATM 79 O20 UNL 1 14.200 3.316 -5.125 1.00 0.00 O1- HETATM 80 H1 UNL 1 -1.829 0.018 0.777 1.00 0.00 H HETATM 81 H2 UNL 1 -3.519 -0.448 1.307 1.00 0.00 H HETATM 82 H3 UNL 1 -2.341 -1.717 1.130 1.00 0.00 H HETATM 83 H4 UNL 1 -4.590 -0.584 -2.084 1.00 0.00 H HETATM 84 H5 UNL 1 -4.602 0.918 0.634 1.00 0.00 H HETATM 85 H6 UNL 1 -5.488 1.339 -0.809 1.00 0.00 H HETATM 86 H7 UNL 1 -6.882 0.698 0.833 1.00 0.00 H HETATM 87 H8 UNL 1 -6.233 -0.926 1.114 1.00 0.00 H HETATM 88 H9 UNL 1 -7.468 0.230 -1.448 1.00 0.00 H HETATM 89 H10 UNL 1 -5.918 -2.243 -1.150 1.00 0.00 H HETATM 90 H11 UNL 1 -6.676 -1.443 -2.659 1.00 0.00 H HETATM 91 H12 UNL 1 -7.556 -2.588 -1.667 1.00 0.00 H HETATM 92 H13 UNL 1 -9.250 -1.456 -1.228 1.00 0.00 H HETATM 93 H14 UNL 1 -8.683 -3.189 0.116 1.00 0.00 H HETATM 94 H15 UNL 1 -8.140 -2.241 1.511 1.00 0.00 H HETATM 95 H16 UNL 1 -10.759 -3.080 0.988 1.00 0.00 H HETATM 96 H17 UNL 1 -10.252 -1.938 2.277 1.00 0.00 H HETATM 97 H18 UNL 1 -10.991 -1.441 -0.665 1.00 0.00 H HETATM 98 H19 UNL 1 -12.031 0.133 1.774 1.00 0.00 H HETATM 99 H20 UNL 1 -12.284 0.110 -1.205 1.00 0.00 H HETATM 100 H21 UNL 1 -11.496 2.498 -0.899 1.00 0.00 H HETATM 101 H22 UNL 1 -11.173 2.132 0.814 1.00 0.00 H HETATM 102 H23 UNL 1 -9.206 1.794 -0.563 1.00 0.00 H HETATM 103 H24 UNL 1 -9.512 1.005 -2.481 1.00 0.00 H HETATM 104 H25 UNL 1 -10.138 0.249 2.390 1.00 0.00 H HETATM 105 H26 UNL 1 -8.965 1.357 1.702 1.00 0.00 H HETATM 106 H27 UNL 1 -8.518 -0.353 2.097 1.00 0.00 H HETATM 107 H28 UNL 1 -13.448 3.011 -1.174 1.00 0.00 H HETATM 108 H29 UNL 1 -14.805 3.093 -0.035 1.00 0.00 H HETATM 109 H30 UNL 1 -13.084 3.170 0.617 1.00 0.00 H HETATM 110 H31 UNL 1 -14.075 1.255 -2.175 1.00 0.00 H HETATM 111 H32 UNL 1 -14.554 -0.303 -1.459 1.00 0.00 H HETATM 112 H33 UNL 1 -15.980 2.409 -1.576 1.00 0.00 H HETATM 113 H34 UNL 1 -16.568 0.806 -2.064 1.00 0.00 H HETATM 114 H35 UNL 1 -17.559 1.827 0.087 1.00 0.00 H HETATM 115 H36 UNL 1 -17.890 -0.205 0.840 1.00 0.00 H HETATM 116 H37 UNL 1 -15.855 2.339 1.619 1.00 0.00 H HETATM 117 H38 UNL 1 -16.371 0.710 2.083 1.00 0.00 H HETATM 118 H39 UNL 1 -13.935 1.048 2.062 1.00 0.00 H HETATM 119 H40 UNL 1 -15.216 -1.173 0.366 1.00 0.00 H HETATM 120 H41 UNL 1 -15.026 -1.058 2.120 1.00 0.00 H HETATM 121 H42 UNL 1 -12.981 -1.980 1.910 1.00 0.00 H HETATM 122 H43 UNL 1 -12.939 -2.001 -0.937 1.00 0.00 H HETATM 123 H44 UNL 1 1.203 -2.463 -0.160 1.00 0.00 H HETATM 124 H45 UNL 1 -0.167 -1.663 0.727 1.00 0.00 H HETATM 125 H46 UNL 1 1.416 -0.019 0.071 1.00 0.00 H HETATM 126 H47 UNL 1 -0.119 0.246 -0.797 1.00 0.00 H HETATM 127 H48 UNL 1 3.124 -1.080 -0.020 1.00 0.00 H HETATM 128 H49 UNL 1 4.031 -2.074 -1.165 1.00 0.00 H HETATM 129 H50 UNL 1 4.238 1.010 -1.054 1.00 0.00 H HETATM 130 H51 UNL 1 5.165 -0.164 -2.068 1.00 0.00 H HETATM 131 H52 UNL 1 6.308 -1.451 2.746 1.00 0.00 H HETATM 132 H53 UNL 1 6.248 1.379 2.824 1.00 0.00 H HETATM 133 H54 UNL 1 8.861 0.056 3.526 1.00 0.00 H HETATM 134 H55 UNL 1 9.828 -1.046 2.490 1.00 0.00 H HETATM 135 H56 UNL 1 8.391 -1.695 3.405 1.00 0.00 H HETATM 136 H57 UNL 1 9.058 -2.152 0.844 1.00 0.00 H HETATM 137 H58 UNL 1 7.296 -2.296 0.726 1.00 0.00 H HETATM 138 H59 UNL 1 8.237 -1.154 -0.381 1.00 0.00 H HETATM 139 H60 UNL 1 9.376 0.733 0.807 1.00 0.00 H HETATM 140 H61 UNL 1 8.409 1.511 2.111 1.00 0.00 H HETATM 141 H62 UNL 1 7.066 4.653 0.831 1.00 0.00 H HETATM 142 H63 UNL 1 10.712 5.512 -1.057 1.00 0.00 H HETATM 143 H64 UNL 1 11.664 1.628 -0.906 1.00 0.00 H HETATM 144 H65 UNL 1 12.075 3.087 -1.866 1.00 0.00 H HETATM 145 H66 UNL 1 14.482 2.837 -1.170 1.00 0.00 H HETATM 146 H67 UNL 1 15.896 0.655 -0.569 1.00 0.00 H HETATM 147 H68 UNL 1 12.968 -1.064 1.351 1.00 0.00 H HETATM 148 H69 UNL 1 16.127 -3.955 4.357 1.00 0.00 H HETATM 149 H70 UNL 1 16.772 -5.197 3.258 1.00 0.00 H HETATM 150 H71 UNL 1 19.374 -2.000 0.654 1.00 0.00 H HETATM 151 H72 UNL 1 13.423 -0.882 -1.506 1.00 0.00 H HETATM 152 H73 UNL 1 14.909 -1.739 -2.722 1.00 0.00 H HETATM 153 H74 UNL 1 12.886 0.963 -2.796 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 3 30 CONECT 3 4 83 CONECT 4 5 84 85 CONECT 5 6 86 87 CONECT 6 7 8 88 CONECT 7 89 90 91 CONECT 8 9 17 92 CONECT 9 10 93 94 CONECT 10 11 95 96 CONECT 11 12 17 97 CONECT 12 13 28 98 CONECT 13 14 19 99 CONECT 14 15 100 101 CONECT 15 16 17 102 CONECT 16 103 CONECT 17 18 CONECT 18 104 105 106 CONECT 19 20 21 26 CONECT 20 107 108 109 CONECT 21 22 110 111 CONECT 22 23 112 113 CONECT 23 24 25 114 CONECT 24 115 CONECT 25 26 116 117 CONECT 26 27 118 CONECT 27 28 119 120 CONECT 28 29 121 CONECT 29 122 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 123 124 CONECT 34 35 125 126 CONECT 35 36 36 CONECT 36 37 38 CONECT 38 39 127 128 CONECT 39 40 129 130 CONECT 40 41 41 CONECT 41 42 43 CONECT 43 44 45 131 CONECT 44 132 CONECT 45 46 47 48 CONECT 46 133 134 135 CONECT 47 136 137 138 CONECT 48 49 139 140 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 52 141 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 142 CONECT 57 58 CONECT 58 59 143 144 CONECT 59 60 74 145 CONECT 60 61 CONECT 61 62 72 146 CONECT 62 63 71 CONECT 63 64 64 147 CONECT 64 65 CONECT 65 66 66 71 CONECT 66 67 68 CONECT 67 148 149 CONECT 68 69 69 CONECT 69 70 150 CONECT 70 71 71 CONECT 72 73 74 151 CONECT 73 152 CONECT 74 75 153 CONECT 75 76 CONECT 76 77 77 78 79 END SMILES for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-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])C[C@]([H])(O)[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 HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 Structure for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA)
3D Structure for HMDB0303961 ((24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H74N7O20P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1194.13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1193.394414298 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])C[C@]([H])(O)[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/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QVDPWQVOSKJUES-JMOYVIBVSA-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 |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB030101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 46878544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 59879 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
