Showing metabocard for [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA (MMDBc0055085)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-06-17 19:41:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-12 20:09:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0055085 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-) 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. Based on a literature review a small amount of articles have been published on [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fb809bf8088>
Mrv1652306172221412D
67 70 0 0 1 0 999 V2000
3.0508 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4912 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8412 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 14.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 14.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 7.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6662 11.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9810 5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3404 4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5241 7.3859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9074 13.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0939 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 11.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6461 4.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8298 7.1084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2778 7.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6662 13.1609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3998 4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5598 5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4173 6.3939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6662 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4860 3.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0672 4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2273 5.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8924 4.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7529 5.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6219 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6503 7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 13.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.2842 8.4674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-11.3882 9.6936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.2231 9.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5077 9.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6827 8.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2057 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 8.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6103 6.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4493 8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 9.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 9.0805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.0952 9.0359 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 10.2734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 13.5734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.5673 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 13.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1255 7.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1063 6.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 12.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2412 6.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
16 1 1 0 0 0 0
16 10 2 0 0 0 0
17 12 1 1 0 0 0
18 11 1 6 0 0 0
19 6 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
24 17 1 0 0 0 0
24 23 1 0 0 0 0
26 22 2 0 0 0 0
27 22 1 0 0 0 0
28 25 1 0 0 0 0
29 23 1 0 0 0 0
30 2 1 0 0 0 0
30 3 1 0 0 0 0
30 13 1 0 0 0 0
30 25 1 0 0 0 0
31 4 1 0 0 0 0
31 5 1 0 0 0 0
31 16 1 0 0 0 0
31 18 1 0 0 0 0
32 26 1 0 0 0 0
33 8 1 4 0 0 0
33 19 2 0 0 0 0
34 7 1 4 0 0 0
34 28 2 0 0 0 0
35 14 2 0 0 0 0
35 26 1 0 0 0 0
36 14 1 0 0 0 0
36 27 2 0 0 0 0
37 15 2 0 0 0 0
37 22 1 0 0 0 0
38 15 1 0 0 0 0
38 27 1 0 0 0 0
29 38 1 1 0 0 0
39 19 1 0 0 0 0
40 20 2 0 0 0 0
41 21 2 0 0 0 0
23 42 1 6 0 0 0
25 43 1 6 0 0 0
44 28 1 0 0 0 0
52 12 1 0 0 0 0
53 13 1 0 0 0 0
54 17 1 0 0 0 0
54 29 1 0 0 0 0
55 18 1 0 0 0 0
55 20 1 0 0 0 0
24 56 1 1 0 0 0
58 45 1 0 0 0 0
58 46 1 0 0 0 0
58 47 2 0 0 0 0
58 56 1 0 0 0 0
59 48 1 0 0 0 0
59 49 2 0 0 0 0
59 52 1 0 0 0 0
59 57 1 0 0 0 0
60 50 1 0 0 0 0
60 51 2 0 0 0 0
60 53 1 0 0 0 0
60 57 1 0 0 0 0
61 9 1 0 0 0 0
61 21 1 0 0 0 0
17 62 1 6 0 0 0
18 63 1 1 0 0 0
23 64 1 1 0 0 0
24 65 1 1 0 0 0
25 66 1 6 0 0 0
29 67 1 6 0 0 0
M CHG 4 39 -1 44 -1 45 -1 46 -1
M END
3D SDF for #<Metabolite:0x00007fb809bf8088>
Mrv1652306172221412D
67 70 0 0 1 0 999 V2000
3.0508 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4912 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8412 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 14.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 14.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 7.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6662 11.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9810 5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3404 4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5241 7.3859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9074 13.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0939 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 11.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6461 4.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8298 7.1084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2778 7.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6662 13.1609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3998 4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5598 5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4173 6.3939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6662 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4860 3.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.0672 4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2273 5.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8924 4.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7529 5.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0939 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6219 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6503 7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 13.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.2842 8.4674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-11.3882 9.6936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.2231 9.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5077 9.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6827 8.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2057 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8096 8.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6103 6.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4493 8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 9.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8362 9.0805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.0952 9.0359 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 10.2734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 13.5734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.5673 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 13.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1255 7.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1063 6.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 12.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2412 6.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
16 1 1 0 0 0 0
16 10 2 0 0 0 0
17 12 1 1 0 0 0
18 11 1 6 0 0 0
19 6 1 0 0 0 0
20 10 1 0 0 0 0
21 11 1 0 0 0 0
24 17 1 0 0 0 0
24 23 1 0 0 0 0
26 22 2 0 0 0 0
27 22 1 0 0 0 0
28 25 1 0 0 0 0
29 23 1 0 0 0 0
30 2 1 0 0 0 0
30 3 1 0 0 0 0
30 13 1 0 0 0 0
30 25 1 0 0 0 0
31 4 1 0 0 0 0
31 5 1 0 0 0 0
31 16 1 0 0 0 0
31 18 1 0 0 0 0
32 26 1 0 0 0 0
33 8 1 4 0 0 0
33 19 2 0 0 0 0
34 7 1 4 0 0 0
34 28 2 0 0 0 0
35 14 2 0 0 0 0
35 26 1 0 0 0 0
36 14 1 0 0 0 0
36 27 2 0 0 0 0
37 15 2 0 0 0 0
37 22 1 0 0 0 0
38 15 1 0 0 0 0
38 27 1 0 0 0 0
29 38 1 1 0 0 0
39 19 1 0 0 0 0
40 20 2 0 0 0 0
41 21 2 0 0 0 0
23 42 1 6 0 0 0
25 43 1 6 0 0 0
44 28 1 0 0 0 0
52 12 1 0 0 0 0
53 13 1 0 0 0 0
54 17 1 0 0 0 0
54 29 1 0 0 0 0
55 18 1 0 0 0 0
55 20 1 0 0 0 0
24 56 1 1 0 0 0
58 45 1 0 0 0 0
58 46 1 0 0 0 0
58 47 2 0 0 0 0
58 56 1 0 0 0 0
59 48 1 0 0 0 0
59 49 2 0 0 0 0
59 52 1 0 0 0 0
59 57 1 0 0 0 0
60 50 1 0 0 0 0
60 51 2 0 0 0 0
60 53 1 0 0 0 0
60 57 1 0 0 0 0
61 9 1 0 0 0 0
61 21 1 0 0 0 0
17 62 1 6 0 0 0
18 63 1 1 0 0 0
23 64 1 1 0 0 0
24 65 1 1 0 0 0
25 66 1 6 0 0 0
29 67 1 6 0 0 0
M CHG 4 39 -1 44 -1 45 -1 46 -1
M END
> <DATABASE_ID>
MMDBc0055085
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1([H])OC(=O)C=C(C)C1(C)C)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/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1
> <INCHI_KEY>
QVDBPCIECHFDHZ-GBKDGTAPSA-J
> <FORMULA>
C31H44N7O19P3S
> <MOLECULAR_WEIGHT>
943.71
> <EXACT_MASS>
943.164748712
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
105
> <JCHEM_AVERAGE_POLARIZABILITY>
84.47235120571722
> <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-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate
> <JCHEM_LOGP>
-2.435954028052382
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8916368902082326
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201950786840326
> <JCHEM_PKA_STRONGEST_BASIC>
4.155783784043214
> <JCHEM_POLAR_SURFACE_AREA>
408.2300000000001
> <JCHEM_REFRACTIVITY>
229.07320000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(2R)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fb809bf8088>HEADER PROTEIN 17-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-JUN-22 0 HETATM 1 C UNK 0 5.695 25.337 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.850 23.027 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.770 23.027 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.017 26.517 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.038 26.517 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.976 24.567 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.309 25.337 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.975 25.337 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.641 24.567 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.361 23.027 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.360 25.337 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -18.311 14.557 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -14.310 21.487 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -26.098 10.487 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -21.169 9.195 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.361 24.567 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -19.645 13.787 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.694 24.567 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.642 25.337 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.028 22.257 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.973 24.567 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -23.606 8.677 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -22.082 13.269 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -21.052 14.413 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -14.310 24.567 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -25.013 8.050 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -23.445 10.208 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.977 25.337 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -21.312 11.935 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.310 23.027 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.028 25.337 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 -25.174 6.519 0.000 0.00 0.00 N+0 HETATM 33 N UNK 0 -6.308 24.567 0.000 0.00 0.00 N+0 HETATM 34 N UNK 0 -11.643 24.567 0.000 0.00 0.00 N+0 HETATM 35 N UNK 0 -26.259 8.956 0.000 0.00 0.00 N+0 HETATM 36 N UNK 0 -24.691 11.113 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 -22.199 8.050 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 -21.939 10.528 0.000 0.00 0.00 N+0 HETATM 39 O UNK 0 -7.642 26.877 0.000 0.00 0.00 O-1 HETATM 40 O UNK 0 3.028 20.717 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.973 23.027 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -23.614 13.430 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -15.644 25.337 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -12.977 26.877 0.000 0.00 0.00 O-1 HETATM 45 O UNK 0 -19.197 15.806 0.000 0.00 0.00 O-1 HETATM 46 O UNK 0 -21.258 18.095 0.000 0.00 0.00 O-1 HETATM 47 O UNK 0 -19.083 17.981 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -17.748 18.201 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -16.208 15.533 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -17.184 19.177 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -14.104 19.177 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -18.311 16.097 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -15.644 20.717 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -19.806 12.256 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 1.694 23.027 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -21.372 15.920 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -15.644 17.637 0.000 0.00 0.00 O+0 HETATM 58 P UNK 0 -20.228 16.950 0.000 0.00 0.00 P+0 HETATM 59 P UNK 0 -16.978 16.867 0.000 0.00 0.00 P+0 HETATM 60 P UNK 0 -15.644 19.177 0.000 0.00 0.00 P+0 HETATM 61 S UNK 0 -2.307 25.337 0.000 0.00 0.00 S+0 HETATM 62 H UNK 0 -19.726 15.325 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 1.694 26.107 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 -22.634 14.707 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 -20.732 12.907 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 -12.977 23.797 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 -22.850 11.855 0.000 0.00 0.00 H+0 CONECT 1 16 CONECT 2 30 CONECT 3 30 CONECT 4 31 CONECT 5 31 CONECT 6 7 19 CONECT 7 6 34 CONECT 8 9 33 CONECT 9 8 61 CONECT 10 16 20 CONECT 11 18 21 CONECT 12 17 52 CONECT 13 30 53 CONECT 14 35 36 CONECT 15 37 38 CONECT 16 1 10 31 CONECT 17 12 24 54 62 CONECT 18 11 31 55 63 CONECT 19 6 33 39 CONECT 20 10 40 55 CONECT 21 11 41 61 CONECT 22 26 27 37 CONECT 23 24 29 42 64 CONECT 24 17 23 56 65 CONECT 25 28 30 43 66 CONECT 26 22 32 35 CONECT 27 22 36 38 CONECT 28 25 34 44 CONECT 29 23 38 54 67 CONECT 30 2 3 13 25 CONECT 31 4 5 16 18 CONECT 32 26 CONECT 33 8 19 CONECT 34 7 28 CONECT 35 14 26 CONECT 36 14 27 CONECT 37 15 22 CONECT 38 15 27 29 CONECT 39 19 CONECT 40 20 CONECT 41 21 CONECT 42 23 CONECT 43 25 CONECT 44 28 CONECT 45 58 CONECT 46 58 CONECT 47 58 CONECT 48 59 CONECT 49 59 CONECT 50 60 CONECT 51 60 CONECT 52 12 59 CONECT 53 13 60 CONECT 54 17 29 CONECT 55 18 20 CONECT 56 24 58 CONECT 57 59 60 CONECT 58 45 46 47 56 CONECT 59 48 49 52 57 CONECT 60 50 51 53 57 CONECT 61 9 21 CONECT 62 17 CONECT 63 18 CONECT 64 23 CONECT 65 24 CONECT 66 25 CONECT 67 29 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END SMILES for #<Metabolite:0x00007fb809bf8088>[H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1([H])OC(=O)C=C(C)C1(C)C)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 #<Metabolite:0x00007fb809bf8088>InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1 3D Structure for #<Metabolite:0x00007fb809bf8088> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C31H44N7O19P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.71 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 943.164748712 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({2-[(2R)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1([H])OC(=O)C=C(C)C1(C)C)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/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QVDBPCIECHFDHZ-GBKDGTAPSA-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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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28184675 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57339261 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 64785 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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