Showing metabocard for 3-oxocholest-4-en-26-oyl-CoA (HMDB0304152)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 07:36:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 07:36:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-oxocholest-4-en-26-oyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-oxocholest-4-en-26-oyl-coa, also known as delta(4)-dafachronoyl-coenzyme a(4-), is a member of the class of compounds known as 2,3,4-saturated fatty acyl coas. 2,3,4-saturated fatty acyl coas are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. 3-oxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-oxocholest-4-en-26-oyl-coa can be found in a number of food items such as pulses, cocoa bean, lovage, and chinese water chestnut, which makes 3-oxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)
Mrv1533007131514092D
88 94 0 0 1 0 999 V2000
2.4685 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3125 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4875 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3277 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9013 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0727 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4321 1.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9726 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 -0.5211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4483 -0.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6136 -1.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6158 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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21.7378 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9215 -0.7620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3695 -1.3751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1856 -0.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4915 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6515 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5090 -0.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0409 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 -1.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0004 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5777 2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1589 1.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3190 0.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9841 2.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8446 0.7061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.8646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.7420 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.8646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0409 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3759 -2.1210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.4799 -3.3472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.3148 -3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0599 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8849 -2.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4560 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6310 -2.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1869 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7020 -0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5410 -2.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7579 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9279 -2.7341 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.4724 -1.4521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.0435 -1.4521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 0.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1656 -0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6590 -1.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2172 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1980 -0.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3329 -0.0044 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
13 12 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
21 20 1 0 0 0 0
27 1 1 1 0 0 0
27 8 1 0 0 0 0
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28 9 1 0 0 0 0
29 10 1 0 0 0 0
29 22 2 0 0 0 0
30 14 1 0 0 0 0
30 22 1 0 0 0 0
31 11 1 0 0 0 0
32 12 1 0 0 0 0
32 27 1 6 0 0 0
33 13 1 0 0 0 0
33 31 1 0 0 0 0
34 15 1 0 0 0 0
34 31 1 0 0 0 0
35 23 1 1 0 0 0
36 16 1 0 0 0 0
39 35 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 28 1 0 0 0 0
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46 4 1 0 0 0 0
46 24 1 0 0 0 0
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47 5 1 6 0 0 0
47 17 1 0 0 0 0
47 29 1 0 0 0 0
47 34 1 0 0 0 0
48 6 1 6 0 0 0
48 18 1 0 0 0 0
48 32 1 0 0 0 0
48 33 1 0 0 0 0
49 41 1 0 0 0 0
50 20 1 4 0 0 0
50 36 2 0 0 0 0
51 19 1 4 0 0 0
51 43 2 0 0 0 0
52 25 2 0 0 0 0
52 41 1 0 0 0 0
53 25 1 0 0 0 0
53 42 2 0 0 0 0
54 26 2 0 0 0 0
54 37 1 0 0 0 0
55 26 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
56 30 2 0 0 0 0
57 36 1 0 0 0 0
38 58 1 6 0 0 0
40 59 1 1 0 0 0
60 43 1 0 0 0 0
61 45 2 0 0 0 0
69 23 1 0 0 0 0
70 24 1 0 0 0 0
71 35 1 0 0 0 0
71 44 1 0 0 0 0
39 72 1 1 0 0 0
74 62 1 0 0 0 0
74 63 1 0 0 0 0
74 64 2 0 0 0 0
74 72 1 0 0 0 0
75 65 1 0 0 0 0
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75 73 1 0 0 0 0
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27 78 1 6 0 0 0
79 28 1 0 0 0 0
31 80 1 6 0 0 0
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33 82 1 1 0 0 0
34 83 1 1 0 0 0
35 84 1 6 0 0 0
38 85 1 1 0 0 0
39 86 1 1 0 0 0
40 87 1 1 0 0 0
44 88 1 6 0 0 0
M CHG 4 57 -1 60 -1 62 -1 63 -1
M END
3D MOL for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)HMDB0304152
RDKit 3D
3-oxocholest-4-en-26-oyl-CoA
149155 0 0 0 0 0 0 0 0999 V2000
-3.2216 1.5475 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 0.5364 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 -0.4644 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.5112 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5138 -1.2426 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7520 -0.6765 0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5915 0.6631 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8907 -0.6512 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1131 -2.0702 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5657 -2.2088 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0368 -0.7852 -0.8333 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4933 -0.6368 -0.6854 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2412 -0.9603 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6989 0.2253 -2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3820 1.2394 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1519 2.1381 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8497 3.1660 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4921 4.0908 -2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7876 3.1000 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3879 2.5929 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1611 1.2143 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1647 0.2793 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7423 0.8144 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1443 1.0541 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6063 0.9751 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.3999 0.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5658 -1.3993 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 -0.0943 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -0.2566 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -0.6316 0.8287 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -1.3540 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -0.3051 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 0.8233 -0.9550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 1.6106 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 2.9999 -0.7449 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4377 1.4277 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 0.0280 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 -0.8178 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -0.9238 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -1.8311 -1.2886 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5085 -0.1557 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1743 0.6109 -0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 -1.0013 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -1.8093 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4885 -0.0265 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 -1.8954 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 -2.6373 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0864 -3.6672 -0.1153 P 0 0 0 0 0 5 0 0 0 0 0 0
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11.1588 0.0890 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5794 0.8175 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 0.0180 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6748 0.7145 1.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.7729 -1.5012 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0402 -1.9897 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9045 -0.9635 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2714 -0.8507 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1156 -1.9799 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8181 0.3575 1.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0281 1.4436 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6912 1.3696 1.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1022 0.1743 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7268 1.6905 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5189 2.7834 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2537 2.0907 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0766 3.0682 0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5575 4.5160 0.0576 P 0 0 0 0 0 5 0 0 0 0 0 0
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-15.3268 2.1829 -3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5723 2.3942 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.3728 2.5308 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4039 1.9371 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -0.0075 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -0.3997 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.5443 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5927 -2.4091 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2277 0.2722 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -0.5001 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 0.8428 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.7020 1.2971 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8900 -2.1039 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0671 -2.7362 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7769 -2.1097 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4837 2.4126 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0042 1.2246 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6877 3.3275 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9951 2.4420 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 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 2 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 1
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 1
2 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 3
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 3
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
48 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
52 55 1 0
55 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 2 0
62 63 1 0
63 64 2 0
64 65 1 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
59 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
74 77 1 0
26 8 1 0
72 57 1 0
26 11 1 0
69 60 1 0
23 12 1 0
69 63 1 0
21 15 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
3 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 1
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 0
13100 1 0
14101 1 0
14102 1 0
16103 1 0
19104 1 0
19105 1 0
20106 1 0
20107 1 0
22108 1 0
22109 1 0
22110 1 0
23111 1 6
24112 1 0
24113 1 0
25114 1 0
25115 1 0
27116 1 0
27117 1 0
27118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
36123 1 0
36124 1 0
37125 1 0
37126 1 0
41127 1 1
42128 1 0
44129 1 0
44130 1 0
44131 1 0
45132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
50137 1 0
54138 1 0
56139 1 0
56140 1 0
57141 1 1
59142 1 1
61143 1 0
65144 1 0
65145 1 0
67146 1 0
70147 1 6
71148 1 0
72149 1 6
M CHG 4 35 -1 40 -1 76 -1 77 -1
M END
3D SDF for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)
Mrv1533007131514092D
88 94 0 0 1 0 999 V2000
2.4685 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3125 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4875 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3277 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1843 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9013 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0727 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4321 1.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9726 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 -0.5211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4483 -0.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6136 -1.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6158 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6132 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7378 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9215 -0.7620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3695 -1.3751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1856 -0.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.4915 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6515 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5090 -0.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0409 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9000 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 -1.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0004 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5777 2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8987 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1589 1.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3190 0.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9841 2.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8446 0.7061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6132 -1.8646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.7420 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4711 -1.8646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0409 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3759 -2.1210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.4799 -3.3472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.3148 -3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0599 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8849 -2.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4560 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6310 -2.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1869 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3290 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7020 -0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5410 -2.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7579 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9279 -2.7341 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.4724 -1.4521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.0435 -1.4521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 0.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -1.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6590 -1.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2172 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1980 -0.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1856 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3329 -0.0044 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
13 12 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
21 20 1 0 0 0 0
27 1 1 1 0 0 0
27 8 1 0 0 0 0
28 2 1 0 0 0 0
28 9 1 0 0 0 0
29 10 1 0 0 0 0
29 22 2 0 0 0 0
30 14 1 0 0 0 0
30 22 1 0 0 0 0
31 11 1 0 0 0 0
32 12 1 0 0 0 0
32 27 1 6 0 0 0
33 13 1 0 0 0 0
33 31 1 0 0 0 0
34 15 1 0 0 0 0
34 31 1 0 0 0 0
35 23 1 1 0 0 0
36 16 1 0 0 0 0
39 35 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 28 1 0 0 0 0
46 3 1 0 0 0 0
46 4 1 0 0 0 0
46 24 1 0 0 0 0
46 40 1 0 0 0 0
47 5 1 6 0 0 0
47 17 1 0 0 0 0
47 29 1 0 0 0 0
47 34 1 0 0 0 0
48 6 1 6 0 0 0
48 18 1 0 0 0 0
48 32 1 0 0 0 0
48 33 1 0 0 0 0
49 41 1 0 0 0 0
50 20 1 4 0 0 0
50 36 2 0 0 0 0
51 19 1 4 0 0 0
51 43 2 0 0 0 0
52 25 2 0 0 0 0
52 41 1 0 0 0 0
53 25 1 0 0 0 0
53 42 2 0 0 0 0
54 26 2 0 0 0 0
54 37 1 0 0 0 0
55 26 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
56 30 2 0 0 0 0
57 36 1 0 0 0 0
38 58 1 6 0 0 0
40 59 1 1 0 0 0
60 43 1 0 0 0 0
61 45 2 0 0 0 0
69 23 1 0 0 0 0
70 24 1 0 0 0 0
71 35 1 0 0 0 0
71 44 1 0 0 0 0
39 72 1 1 0 0 0
74 62 1 0 0 0 0
74 63 1 0 0 0 0
74 64 2 0 0 0 0
74 72 1 0 0 0 0
75 65 1 0 0 0 0
75 66 2 0 0 0 0
75 69 1 0 0 0 0
75 73 1 0 0 0 0
76 67 1 0 0 0 0
76 68 2 0 0 0 0
76 70 1 0 0 0 0
76 73 1 0 0 0 0
77 21 1 0 0 0 0
77 45 1 0 0 0 0
27 78 1 6 0 0 0
79 28 1 0 0 0 0
31 80 1 6 0 0 0
32 81 1 1 0 0 0
33 82 1 1 0 0 0
34 83 1 1 0 0 0
35 84 1 6 0 0 0
38 85 1 1 0 0 0
39 86 1 1 0 0 0
40 87 1 1 0 0 0
44 88 1 6 0 0 0
M CHG 4 57 -1 60 -1 62 -1 63 -1
M END
> <DATABASE_ID>
HMDB0304152
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
> <INCHI_KEY>
QHTNQHCVKNUPEI-OTVFJGRSSA-J
> <FORMULA>
C48H72N7O18P3S
> <MOLECULAR_WEIGHT>
1160.12
> <EXACT_MASS>
1159.388934994
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
115.11330362420213
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <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-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
0.1963925042716884
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8900083484090837
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194913018756589
> <JCHEM_PKA_STRONGEST_BASIC>
6.431192409055843
> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006
> <JCHEM_REFRACTIVITY>
300.72129999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e-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-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)HMDB0304152
RDKit 3D
3-oxocholest-4-en-26-oyl-CoA
149155 0 0 0 0 0 0 0 0999 V2000
-3.2216 1.5475 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 0.5364 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 -0.4644 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.5112 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5138 -1.2426 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7520 -0.6765 0.8803 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5915 0.6631 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8907 -0.6512 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1131 -2.0702 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5657 -2.2088 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0368 -0.7852 -0.8333 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4933 -0.6368 -0.6854 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2412 -0.9603 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6989 0.2253 -2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3820 1.2394 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1519 2.1381 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8497 3.1660 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4921 4.0908 -2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7876 3.1000 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3879 2.5929 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1611 1.2143 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1647 0.2793 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7423 0.8144 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1443 1.0541 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6063 0.9751 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2696 -0.3999 0.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5658 -1.3993 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8483 -0.0943 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -0.2566 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -0.6316 0.8287 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -1.3540 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -0.3051 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 0.8233 -0.9550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 1.6106 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 2.9999 -0.7449 O 0 0 0 0 0 1 0 0 0 0 0 0
2.4377 1.4277 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 0.0280 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 -0.8178 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -0.9238 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -1.8311 -1.2886 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5085 -0.1557 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1743 0.6109 -0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 -1.0013 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 -1.8093 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4885 -0.0265 1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 -1.8954 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 -2.6373 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0864 -3.6672 -0.1153 P 0 0 0 0 0 5 0 0 0 0 0 0
10.5082 -3.7594 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3528 -5.2086 -0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 -3.1475 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 -1.9991 -2.1005 P 0 0 0 0 0 5 0 0 0 0 0 0
11.3778 -2.6830 -2.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4983 -0.9082 -3.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6141 -1.1633 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1588 0.0890 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5794 0.8175 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5133 0.0180 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6748 0.7145 1.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8196 -0.1721 0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7729 -1.5012 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0402 -1.9897 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9045 -0.9635 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2714 -0.8507 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1156 -1.9799 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8181 0.3575 1.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0281 1.4436 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6912 1.3696 1.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1022 0.1743 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7268 1.6905 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5189 2.7834 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2537 2.0907 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0766 3.0682 0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5575 4.5160 0.0576 P 0 0 0 0 0 5 0 0 0 0 0 0
12.6702 5.1808 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3033 4.1277 -1.0073 O 0 0 0 0 0 1 0 0 0 0 0 0
11.0770 5.6170 1.2311 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.3643 2.0051 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 0.9419 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 2.2711 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 1.0122 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -1.0298 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 -0.0301 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 -2.2651 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5894 -2.1287 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -2.2609 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 -0.5767 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -1.3824 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0119 0.7405 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 1.0886 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1625 1.4081 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7302 -0.0019 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8066 -2.8593 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4982 -2.1443 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7381 -2.5358 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1038 -2.8638 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6385 -0.1746 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8902 -1.3243 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6241 -1.5902 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1750 -1.5622 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3993 -0.1671 -3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7823 0.6585 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3268 2.1829 -3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5723 2.3942 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9301 4.0678 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3728 2.5308 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6762 3.3321 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7336 0.7637 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7809 -0.6736 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9820 0.0173 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1446 1.4236 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4426 0.2743 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4169 2.0442 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3370 1.7232 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1551 1.1878 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8417 -2.2057 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5758 -1.8100 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4887 -0.8217 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -2.1385 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -1.8669 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -0.0492 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -0.8194 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 1.9836 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 1.9371 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -0.0075 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -0.3997 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.5443 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 1.0606 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1384 -2.5304 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -1.1299 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5927 -2.4091 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2277 0.2722 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -0.5001 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 0.8428 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7722 -1.2801 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 -2.6821 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4826 -5.5220 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1536 -0.7707 -3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0997 -0.1024 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4214 0.6548 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6837 1.0432 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7020 1.2971 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8900 -2.1039 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0671 -2.7362 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7769 -2.1097 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4837 2.4126 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0042 1.2246 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6877 3.3275 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9951 2.4420 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 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 2 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 1
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 1
2 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 3
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 3
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
43 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
48 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
52 55 1 0
55 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 2 0
62 63 1 0
63 64 2 0
64 65 1 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
59 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
74 77 1 0
26 8 1 0
72 57 1 0
26 11 1 0
69 60 1 0
23 12 1 0
69 63 1 0
21 15 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
3 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 1
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 0
13100 1 0
14101 1 0
14102 1 0
16103 1 0
19104 1 0
19105 1 0
20106 1 0
20107 1 0
22108 1 0
22109 1 0
22110 1 0
23111 1 6
24112 1 0
24113 1 0
25114 1 0
25115 1 0
27116 1 0
27117 1 0
27118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
36123 1 0
36124 1 0
37125 1 0
37126 1 0
41127 1 1
42128 1 0
44129 1 0
44130 1 0
44131 1 0
45132 1 0
45133 1 0
45134 1 0
46135 1 0
46136 1 0
50137 1 0
54138 1 0
56139 1 0
56140 1 0
57141 1 1
59142 1 1
61143 1 0
65144 1 0
65145 1 0
67146 1 0
70147 1 6
71148 1 0
72149 1 6
M CHG 4 35 -1 40 -1 76 -1 77 -1
M END
PDB for HMDB0304152 (3-oxocholest-4-en-26-oyl-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 4.608 -3.481 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.943 -3.481 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.717 -0.607 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 25.177 -3.274 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.621 -3.902 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.012 -2.827 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.275 -1.941 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.942 -1.171 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.609 -1.171 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.206 -0.148 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.700 0.172 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.113 0.361 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.607 0.681 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.634 -4.542 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.115 -3.582 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.278 -1.171 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.128 -4.222 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.391 -3.262 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.612 -1.941 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.277 -1.941 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.944 -1.171 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.189 -1.933 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 35.282 -2.711 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 27.280 -2.711 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 43.069 1.359 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 38.140 2.652 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.608 -1.941 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.943 -1.941 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.682 -1.613 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.664 -3.398 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.669 -0.973 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.274 -1.171 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.837 -0.652 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.145 -2.437 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 36.616 -1.941 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.945 -1.941 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 40.577 3.170 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 39.053 -1.422 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 38.023 -2.567 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.613 -1.171 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.984 3.796 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 40.416 1.638 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 23.279 -1.941 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 38.283 -0.089 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 11.276 -1.171 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.947 -1.941 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.652 -2.757 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.867 -1.797 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 42.145 5.328 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 16.611 -1.171 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 21.946 -1.171 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 43.230 2.891 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 41.662 0.733 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 39.170 3.796 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 38.910 1.318 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 -7.171 -3.718 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 17.945 -3.481 0.000 0.00 0.00 O-1 HETATM 58 O UNK 0 40.585 -1.583 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 24.613 0.369 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.279 -3.481 0.000 0.00 0.00 O-1 HETATM 61 O UNK 0 11.276 0.369 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 36.168 -3.959 0.000 0.00 0.00 O-1 HETATM 63 O UNK 0 38.229 -6.248 0.000 0.00 0.00 O-1 HETATM 64 O UNK 0 36.054 -6.134 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 31.845 -1.377 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 33.385 -4.044 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 30.718 -1.377 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 29.178 -4.044 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 33.949 -1.941 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 28.614 -1.941 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 36.777 -0.409 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 38.343 -4.073 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 31.281 -3.481 0.000 0.00 0.00 O+0 HETATM 74 P UNK 0 37.199 -5.104 0.000 0.00 0.00 P+0 HETATM 75 P UNK 0 32.615 -2.711 0.000 0.00 0.00 P+0 HETATM 76 P UNK 0 29.948 -2.711 0.000 0.00 0.00 P+0 HETATM 77 S UNK 0 12.610 -1.941 0.000 0.00 0.00 S+0 HETATM 78 H UNK 0 5.942 -2.711 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 8.609 -2.711 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.194 0.492 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 4.566 -0.332 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 0.361 -2.117 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.176 -1.293 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 36.697 -3.478 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 39.605 -2.860 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 37.703 -1.061 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 24.613 -2.711 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 39.821 -0.008 0.000 0.00 0.00 H+0 CONECT 1 27 CONECT 2 28 CONECT 3 46 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 8 9 CONECT 8 7 27 CONECT 9 7 28 CONECT 10 11 29 CONECT 11 10 31 CONECT 12 13 32 CONECT 13 12 33 CONECT 14 17 30 CONECT 15 18 34 CONECT 16 19 36 CONECT 17 14 47 CONECT 18 15 48 CONECT 19 16 51 CONECT 20 21 50 CONECT 21 20 77 CONECT 22 29 30 CONECT 23 35 69 CONECT 24 46 70 CONECT 25 52 53 CONECT 26 54 55 CONECT 27 1 8 32 78 CONECT 28 2 9 45 79 CONECT 29 10 22 47 CONECT 30 14 22 56 CONECT 31 11 33 34 80 CONECT 32 12 27 48 81 CONECT 33 13 31 48 82 CONECT 34 15 31 47 83 CONECT 35 23 39 71 84 CONECT 36 16 50 57 CONECT 37 41 42 54 CONECT 38 39 44 58 85 CONECT 39 35 38 72 86 CONECT 40 43 46 59 87 CONECT 41 37 49 52 CONECT 42 37 53 55 CONECT 43 40 51 60 CONECT 44 38 55 71 88 CONECT 45 28 61 77 CONECT 46 3 4 24 40 CONECT 47 5 17 29 34 CONECT 48 6 18 32 33 CONECT 49 41 CONECT 50 20 36 CONECT 51 19 43 CONECT 52 25 41 CONECT 53 25 42 CONECT 54 26 37 CONECT 55 26 42 44 CONECT 56 30 CONECT 57 36 CONECT 58 38 CONECT 59 40 CONECT 60 43 CONECT 61 45 CONECT 62 74 CONECT 63 74 CONECT 64 74 CONECT 65 75 CONECT 66 75 CONECT 67 76 CONECT 68 76 CONECT 69 23 75 CONECT 70 24 76 CONECT 71 35 44 CONECT 72 39 74 CONECT 73 75 76 CONECT 74 62 63 64 72 CONECT 75 65 66 69 73 CONECT 76 67 68 70 73 CONECT 77 21 45 CONECT 78 27 CONECT 79 28 CONECT 80 31 CONECT 81 32 CONECT 82 33 CONECT 83 34 CONECT 84 35 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 44 MASTER 0 0 0 0 0 0 0 0 88 0 188 0 END 3D PDB for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)COMPND HMDB0304152 HETATM 1 C1 UNL 1 -3.222 1.548 1.772 1.00 0.00 C HETATM 2 C2 UNL 1 -3.940 0.536 0.903 1.00 0.00 C HETATM 3 C3 UNL 1 -4.611 -0.464 1.806 1.00 0.00 C HETATM 4 C4 UNL 1 -5.371 -1.511 1.107 1.00 0.00 C HETATM 5 C5 UNL 1 -6.514 -1.243 0.251 1.00 0.00 C HETATM 6 C6 UNL 1 -7.752 -0.676 0.880 1.00 0.00 C HETATM 7 C7 UNL 1 -7.591 0.663 1.518 1.00 0.00 C HETATM 8 C8 UNL 1 -8.891 -0.651 -0.106 1.00 0.00 C HETATM 9 C9 UNL 1 -9.113 -2.070 -0.651 1.00 0.00 C HETATM 10 C10 UNL 1 -10.566 -2.209 -0.985 1.00 0.00 C HETATM 11 C11 UNL 1 -11.037 -0.785 -0.833 1.00 0.00 C HETATM 12 C12 UNL 1 -12.493 -0.637 -0.685 1.00 0.00 C HETATM 13 C13 UNL 1 -13.241 -0.960 -1.931 1.00 0.00 C HETATM 14 C14 UNL 1 -13.699 0.225 -2.743 1.00 0.00 C HETATM 15 C15 UNL 1 -14.382 1.239 -1.936 1.00 0.00 C HETATM 16 C16 UNL 1 -15.152 2.138 -2.489 1.00 0.00 C HETATM 17 C17 UNL 1 -15.850 3.166 -1.718 1.00 0.00 C HETATM 18 O1 UNL 1 -16.492 4.091 -2.266 1.00 0.00 O HETATM 19 C18 UNL 1 -15.788 3.100 -0.245 1.00 0.00 C HETATM 20 C19 UNL 1 -14.388 2.593 0.127 1.00 0.00 C HETATM 21 C20 UNL 1 -14.161 1.214 -0.456 1.00 0.00 C HETATM 22 C21 UNL 1 -15.165 0.279 0.129 1.00 0.00 C HETATM 23 C22 UNL 1 -12.742 0.814 -0.282 1.00 0.00 C HETATM 24 C23 UNL 1 -12.144 1.054 1.058 1.00 0.00 C HETATM 25 C24 UNL 1 -10.606 0.975 0.862 1.00 0.00 C HETATM 26 C25 UNL 1 -10.270 -0.400 0.449 1.00 0.00 C HETATM 27 C26 UNL 1 -10.566 -1.399 1.552 1.00 0.00 C HETATM 28 C27 UNL 1 -2.848 -0.094 0.069 1.00 0.00 C HETATM 29 O2 UNL 1 -2.969 -0.257 -1.135 1.00 0.00 O HETATM 30 S1 UNL 1 -1.322 -0.632 0.829 1.00 0.00 S HETATM 31 C28 UNL 1 -0.203 -1.354 -0.379 1.00 0.00 C HETATM 32 C29 UNL 1 0.196 -0.305 -1.395 1.00 0.00 C HETATM 33 N1 UNL 1 0.783 0.823 -0.955 1.00 0.00 N HETATM 34 C30 UNL 1 1.457 1.611 -0.365 1.00 0.00 C HETATM 35 O3 UNL 1 1.316 3.000 -0.745 1.00 0.00 O1- HETATM 36 C31 UNL 1 2.438 1.428 0.712 1.00 0.00 C HETATM 37 C32 UNL 1 2.720 0.028 1.132 1.00 0.00 C HETATM 38 N2 UNL 1 3.228 -0.818 0.110 1.00 0.00 N HETATM 39 C33 UNL 1 4.439 -0.924 -0.239 1.00 0.00 C HETATM 40 O4 UNL 1 4.741 -1.831 -1.289 1.00 0.00 O1- HETATM 41 C34 UNL 1 5.508 -0.156 0.393 1.00 0.00 C HETATM 42 O5 UNL 1 6.174 0.611 -0.585 1.00 0.00 O HETATM 43 C35 UNL 1 6.531 -1.001 1.097 1.00 0.00 C HETATM 44 C36 UNL 1 5.841 -1.809 2.184 1.00 0.00 C HETATM 45 C37 UNL 1 7.488 -0.026 1.778 1.00 0.00 C HETATM 46 C38 UNL 1 7.268 -1.895 0.152 1.00 0.00 C HETATM 47 O6 UNL 1 8.216 -2.637 0.898 1.00 0.00 O HETATM 48 P1 UNL 1 9.086 -3.667 -0.115 1.00 0.00 P HETATM 49 O7 UNL 1 10.508 -3.759 0.398 1.00 0.00 O HETATM 50 O8 UNL 1 8.353 -5.209 -0.005 1.00 0.00 O HETATM 51 O9 UNL 1 9.002 -3.147 -1.703 1.00 0.00 O HETATM 52 P2 UNL 1 10.151 -1.999 -2.101 1.00 0.00 P HETATM 53 O10 UNL 1 11.378 -2.683 -2.695 1.00 0.00 O HETATM 54 O11 UNL 1 9.498 -0.908 -3.241 1.00 0.00 O HETATM 55 O12 UNL 1 10.614 -1.163 -0.728 1.00 0.00 O HETATM 56 C39 UNL 1 11.159 0.089 -1.067 1.00 0.00 C HETATM 57 C40 UNL 1 11.579 0.818 0.215 1.00 0.00 C HETATM 58 O13 UNL 1 12.513 0.018 0.827 1.00 0.00 O HETATM 59 C41 UNL 1 13.675 0.714 1.034 1.00 0.00 C HETATM 60 N3 UNL 1 14.820 -0.172 0.931 1.00 0.00 N HETATM 61 C42 UNL 1 14.773 -1.501 0.758 1.00 0.00 C HETATM 62 N4 UNL 1 16.040 -1.990 0.707 1.00 0.00 N HETATM 63 C43 UNL 1 16.905 -0.964 0.847 1.00 0.00 C HETATM 64 C44 UNL 1 18.271 -0.851 0.874 1.00 0.00 C HETATM 65 N5 UNL 1 19.116 -1.980 0.735 1.00 0.00 N HETATM 66 N6 UNL 1 18.818 0.358 1.034 1.00 0.00 N HETATM 67 C45 UNL 1 18.028 1.444 1.168 1.00 0.00 C HETATM 68 N7 UNL 1 16.691 1.370 1.147 1.00 0.00 N HETATM 69 C46 UNL 1 16.102 0.174 0.987 1.00 0.00 C HETATM 70 C47 UNL 1 13.727 1.691 -0.121 1.00 0.00 C HETATM 71 O14 UNL 1 14.519 2.783 0.231 1.00 0.00 O HETATM 72 C48 UNL 1 12.254 2.091 -0.209 1.00 0.00 C HETATM 73 O15 UNL 1 12.077 3.068 0.764 1.00 0.00 O HETATM 74 P3 UNL 1 11.558 4.516 0.058 1.00 0.00 P HETATM 75 O16 UNL 1 12.670 5.181 -0.732 1.00 0.00 O HETATM 76 O17 UNL 1 10.303 4.128 -1.007 1.00 0.00 O1- HETATM 77 O18 UNL 1 11.077 5.617 1.231 1.00 0.00 O1- HETATM 78 H1 UNL 1 -2.364 2.005 1.271 1.00 0.00 H HETATM 79 H2 UNL 1 -2.801 0.942 2.629 1.00 0.00 H HETATM 80 H3 UNL 1 -3.918 2.271 2.226 1.00 0.00 H HETATM 81 H4 UNL 1 -4.603 1.012 0.167 1.00 0.00 H HETATM 82 H5 UNL 1 -3.706 -1.030 2.266 1.00 0.00 H HETATM 83 H6 UNL 1 -5.059 -0.030 2.719 1.00 0.00 H HETATM 84 H7 UNL 1 -5.677 -2.265 1.901 1.00 0.00 H HETATM 85 H8 UNL 1 -4.589 -2.129 0.531 1.00 0.00 H HETATM 86 H9 UNL 1 -6.849 -2.261 -0.150 1.00 0.00 H HETATM 87 H10 UNL 1 -6.298 -0.577 -0.628 1.00 0.00 H HETATM 88 H11 UNL 1 -8.001 -1.382 1.729 1.00 0.00 H HETATM 89 H12 UNL 1 -8.012 0.740 2.531 1.00 0.00 H HETATM 90 H13 UNL 1 -6.563 1.089 1.469 1.00 0.00 H HETATM 91 H14 UNL 1 -8.163 1.408 0.878 1.00 0.00 H HETATM 92 H15 UNL 1 -8.730 -0.002 -0.964 1.00 0.00 H HETATM 93 H16 UNL 1 -8.807 -2.859 0.015 1.00 0.00 H HETATM 94 H17 UNL 1 -8.498 -2.144 -1.596 1.00 0.00 H HETATM 95 H18 UNL 1 -10.738 -2.536 -2.016 1.00 0.00 H HETATM 96 H19 UNL 1 -11.104 -2.864 -0.251 1.00 0.00 H HETATM 97 H20 UNL 1 -10.638 -0.175 -1.642 1.00 0.00 H HETATM 98 H21 UNL 1 -12.890 -1.324 0.101 1.00 0.00 H HETATM 99 H22 UNL 1 -12.624 -1.590 -2.583 1.00 0.00 H HETATM 100 H23 UNL 1 -14.175 -1.562 -1.724 1.00 0.00 H HETATM 101 H24 UNL 1 -14.399 -0.167 -3.520 1.00 0.00 H HETATM 102 H25 UNL 1 -12.782 0.658 -3.220 1.00 0.00 H HETATM 103 H26 UNL 1 -15.327 2.183 -3.576 1.00 0.00 H HETATM 104 H27 UNL 1 -16.572 2.394 0.100 1.00 0.00 H HETATM 105 H28 UNL 1 -15.930 4.068 0.261 1.00 0.00 H HETATM 106 H29 UNL 1 -14.373 2.531 1.222 1.00 0.00 H HETATM 107 H30 UNL 1 -13.676 3.332 -0.296 1.00 0.00 H HETATM 108 H31 UNL 1 -15.734 0.764 0.976 1.00 0.00 H HETATM 109 H32 UNL 1 -14.781 -0.674 0.497 1.00 0.00 H HETATM 110 H33 UNL 1 -15.982 0.017 -0.609 1.00 0.00 H HETATM 111 H34 UNL 1 -12.145 1.424 -1.022 1.00 0.00 H HETATM 112 H35 UNL 1 -12.443 0.274 1.774 1.00 0.00 H HETATM 113 H36 UNL 1 -12.417 2.044 1.449 1.00 0.00 H HETATM 114 H37 UNL 1 -10.337 1.723 0.122 1.00 0.00 H HETATM 115 H38 UNL 1 -10.155 1.188 1.864 1.00 0.00 H HETATM 116 H39 UNL 1 -9.842 -2.206 1.600 1.00 0.00 H HETATM 117 H40 UNL 1 -11.576 -1.810 1.535 1.00 0.00 H HETATM 118 H41 UNL 1 -10.489 -0.822 2.515 1.00 0.00 H HETATM 119 H42 UNL 1 -0.757 -2.139 -0.998 1.00 0.00 H HETATM 120 H43 UNL 1 0.658 -1.867 0.041 1.00 0.00 H HETATM 121 H44 UNL 1 -0.786 -0.049 -1.933 1.00 0.00 H HETATM 122 H45 UNL 1 0.795 -0.819 -2.234 1.00 0.00 H HETATM 123 H46 UNL 1 2.076 1.984 1.641 1.00 0.00 H HETATM 124 H47 UNL 1 3.404 1.937 0.473 1.00 0.00 H HETATM 125 H48 UNL 1 3.391 -0.008 2.035 1.00 0.00 H HETATM 126 H49 UNL 1 1.749 -0.400 1.510 1.00 0.00 H HETATM 127 H50 UNL 1 5.114 0.544 1.188 1.00 0.00 H HETATM 128 H51 UNL 1 5.520 1.061 -1.177 1.00 0.00 H HETATM 129 H52 UNL 1 5.138 -2.530 1.689 1.00 0.00 H HETATM 130 H53 UNL 1 5.350 -1.130 2.883 1.00 0.00 H HETATM 131 H54 UNL 1 6.593 -2.409 2.720 1.00 0.00 H HETATM 132 H55 UNL 1 8.228 0.272 0.996 1.00 0.00 H HETATM 133 H56 UNL 1 8.049 -0.500 2.585 1.00 0.00 H HETATM 134 H57 UNL 1 6.906 0.843 2.110 1.00 0.00 H HETATM 135 H58 UNL 1 7.772 -1.280 -0.607 1.00 0.00 H HETATM 136 H59 UNL 1 6.598 -2.682 -0.275 1.00 0.00 H HETATM 137 H60 UNL 1 8.483 -5.522 0.941 1.00 0.00 H HETATM 138 H61 UNL 1 10.154 -0.771 -3.969 1.00 0.00 H HETATM 139 H62 UNL 1 12.100 -0.102 -1.633 1.00 0.00 H HETATM 140 H63 UNL 1 10.421 0.655 -1.652 1.00 0.00 H HETATM 141 H64 UNL 1 10.684 1.043 0.838 1.00 0.00 H HETATM 142 H65 UNL 1 13.702 1.297 1.979 1.00 0.00 H HETATM 143 H66 UNL 1 13.890 -2.104 0.671 1.00 0.00 H HETATM 144 H67 UNL 1 19.067 -2.736 1.480 1.00 0.00 H HETATM 145 H68 UNL 1 19.777 -2.110 -0.052 1.00 0.00 H HETATM 146 H69 UNL 1 18.484 2.413 1.296 1.00 0.00 H HETATM 147 H70 UNL 1 14.004 1.225 -1.068 1.00 0.00 H HETATM 148 H71 UNL 1 14.688 3.327 -0.571 1.00 0.00 H HETATM 149 H72 UNL 1 11.995 2.442 -1.216 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 28 81 CONECT 3 4 82 83 CONECT 4 5 84 85 CONECT 5 6 86 87 CONECT 6 7 8 88 CONECT 7 89 90 91 CONECT 8 9 26 92 CONECT 9 10 93 94 CONECT 10 11 95 96 CONECT 11 12 26 97 CONECT 12 13 23 98 CONECT 13 14 99 100 CONECT 14 15 101 102 CONECT 15 16 16 21 CONECT 16 17 103 CONECT 17 18 18 19 CONECT 19 20 104 105 CONECT 20 21 106 107 CONECT 21 22 23 CONECT 22 108 109 110 CONECT 23 24 111 CONECT 24 25 112 113 CONECT 25 26 114 115 CONECT 26 27 CONECT 27 116 117 118 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 119 120 CONECT 32 33 121 122 CONECT 33 34 34 CONECT 34 35 36 CONECT 36 37 123 124 CONECT 37 38 125 126 CONECT 38 39 39 CONECT 39 40 41 CONECT 41 42 43 127 CONECT 42 128 CONECT 43 44 45 46 CONECT 44 129 130 131 CONECT 45 132 133 134 CONECT 46 47 135 136 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 137 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 54 138 CONECT 55 56 CONECT 56 57 139 140 CONECT 57 58 72 141 CONECT 58 59 CONECT 59 60 70 142 CONECT 60 61 69 CONECT 61 62 62 143 CONECT 62 63 CONECT 63 64 64 69 CONECT 64 65 66 CONECT 65 144 145 CONECT 66 67 67 CONECT 67 68 146 CONECT 68 69 69 CONECT 70 71 72 147 CONECT 71 148 CONECT 72 73 149 CONECT 73 74 CONECT 74 75 75 76 77 END SMILES for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)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 HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA)InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 3D Structure for HMDB0304152 (3-oxocholest-4-en-26-oyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H72N7O18P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1160.12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1159.388934994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]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-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHTNQHCVKNUPEI-OTVFJGRSSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 3-oxo-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | 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 | FDB030459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 86289541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 78359 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
