Showing NP-Card for trans-Δ2-decenoyl-CoA (NP0334386)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 23:26:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 23:26:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334386 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trans-Δ2-decenoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trans-Δ2-decenoyl-coa, also known as trans-dec-2-enoyl-coa tetraanion or (2e)-decenoyl-coa, is a member of the class of compounds known as medium-chain 2-enoyl coas. Medium-chain 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Trans-Δ2-decenoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-Δ2-decenoyl-coa can be found in a number of food items such as sago palm, macadamia nut, pot marjoram, and pomes, which makes trans-Δ2-decenoyl-coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334386 (trans-Δ2-decenoyl-CoA)Mrv2104 05252301592D 66 68 0 0 1 0 999 V2000 18.7024 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1175 2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2925 4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4169 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1313 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8458 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5603 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2747 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9892 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7037 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4181 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5616 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8471 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1326 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5629 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4194 3.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3654 12.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2853 10.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5629 8.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5616 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4181 -3.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8728 11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1504 9.5797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8954 8.7951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9905 2.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7865 12.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2053 11.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9905 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9754 9.5797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7050 3.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4540 12.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8471 -0.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 1.7102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0329 12.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4517 11.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5402 11.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4603 10.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 -0.7648 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.7037 -2.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6654 10.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 3.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 1.7102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 30.0497 9.7053 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 28.9457 8.4791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 28.8846 9.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6734 6.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0234 6.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5464 4.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7214 5.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8484 7.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4194 4.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2303 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1108 8.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8484 5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4977 9.0922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.8484 6.2477 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.1339 5.0102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.1326 -2.8273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.7037 -5.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1326 -4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2979 7.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.5249 10.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7664 7.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7902 9.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 60 1 0 0 0 0 10 11 2 0 0 0 0 11 61 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 59 1 0 0 0 0 20 16 1 6 0 0 0 16 51 1 0 0 0 0 17 31 1 0 0 0 0 17 52 1 0 0 0 0 18 35 2 0 0 0 0 18 36 1 0 0 0 0 19 37 2 0 0 0 0 19 38 1 0 0 0 0 20 62 1 1 0 0 0 25 20 1 0 0 0 0 20 53 1 0 0 0 0 21 33 2 0 0 0 0 21 39 1 0 0 0 0 22 40 2 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 23 37 1 0 0 0 0 24 63 1 6 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 24 41 1 1 0 0 0 25 64 1 6 0 0 0 25 54 1 1 0 0 0 26 65 1 1 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 42 1 0 0 0 0 27 32 1 0 0 0 0 27 35 1 0 0 0 0 28 36 2 0 0 0 0 28 38 1 0 0 0 0 29 34 2 0 0 0 0 29 43 1 0 0 0 0 30 66 1 1 0 0 0 30 38 1 6 0 0 0 30 53 1 0 0 0 0 44 56 1 0 0 0 0 45 56 1 0 0 0 0 46 56 2 0 0 0 0 47 57 1 0 0 0 0 48 57 2 0 0 0 0 49 58 1 0 0 0 0 50 58 2 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M CHG 4 39 -1 43 -1 44 -1 45 -1 M END 3D SDF for NP0334386 (trans-Δ2-decenoyl-CoA)
Mrv2104 05252301592D
66 68 0 0 1 0 999 V2000
18.7024 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1175 2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2925 4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4169 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1313 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8458 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5603 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2747 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9892 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7037 -4.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4181 -4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5616 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2760 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8471 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1326 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5629 7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 3.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3654 12.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2853 10.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5629 8.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.5616 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4181 -3.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8728 11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1504 9.5797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.8954 8.7951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.9905 2.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.7865 12.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2053 11.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9905 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9754 9.5797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.7050 3.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4540 12.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8471 -0.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2760 1.7102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.0329 12.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.4517 11.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.5402 11.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.4603 10.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2760 -0.7648 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.7037 -2.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6654 10.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2760 3.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7050 1.7102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.0497 9.7053 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
28.9457 8.4791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
28.8846 9.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6734 6.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0234 6.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5464 4.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.7214 5.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8484 7.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4194 4.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2303 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1108 8.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8484 5.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4977 9.0922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
30.8484 6.2477 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
30.1339 5.0102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.1326 -2.8273 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23.7037 -5.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1326 -4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2979 7.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5249 10.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.7664 7.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.7050 2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
32.7902 9.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 60 1 0 0 0 0
10 11 2 0 0 0 0
11 61 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 59 1 0 0 0 0
20 16 1 6 0 0 0
16 51 1 0 0 0 0
17 31 1 0 0 0 0
17 52 1 0 0 0 0
18 35 2 0 0 0 0
18 36 1 0 0 0 0
19 37 2 0 0 0 0
19 38 1 0 0 0 0
20 62 1 1 0 0 0
25 20 1 0 0 0 0
20 53 1 0 0 0 0
21 33 2 0 0 0 0
21 39 1 0 0 0 0
22 40 2 0 0 0 0
22 59 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
23 37 1 0 0 0 0
24 63 1 6 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
24 41 1 1 0 0 0
25 64 1 6 0 0 0
25 54 1 1 0 0 0
26 65 1 1 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 42 1 0 0 0 0
27 32 1 0 0 0 0
27 35 1 0 0 0 0
28 36 2 0 0 0 0
28 38 1 0 0 0 0
29 34 2 0 0 0 0
29 43 1 0 0 0 0
30 66 1 1 0 0 0
30 38 1 6 0 0 0
30 53 1 0 0 0 0
44 56 1 0 0 0 0
45 56 1 0 0 0 0
46 56 2 0 0 0 0
47 57 1 0 0 0 0
48 57 2 0 0 0 0
49 58 1 0 0 0 0
50 58 2 0 0 0 0
51 57 1 0 0 0 0
52 58 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 0 0 0 0
M CHG 4 39 -1 43 -1 44 -1 45 -1
M END
> <DATABASE_ID>
NP0334386
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(CCCCCCC)=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=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/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10-/t20-,24-,25-,26+,30-/m1/s1
> <INCHI_KEY>
MGNBGCRQQFMNBM-MFNDGRFYSA-J
> <FORMULA>
C31H48N7O17P3S
> <MOLECULAR_WEIGHT>
915.74
> <EXACT_MASS>
915.206219601
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
86.21479013508238
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(Z,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-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate
> <JCHEM_LOGP>
-0.38632577573899
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9129262124626385
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196851819108508
> <JCHEM_PKA_STRONGEST_BASIC>
4.853932340226083
> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001
> <JCHEM_REFRACTIVITY>
230.03580000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(Z,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-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334386 (trans-Δ2-decenoyl-CoA)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 34.911 -7.588 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 54.353 4.939 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 52.813 7.606 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 36.245 -8.358 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 37.578 -7.588 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 38.912 -8.358 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 40.246 -7.588 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 41.580 -8.358 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 42.913 -7.588 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 44.247 -8.358 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 45.581 -7.588 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 49.582 0.882 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 50.915 1.652 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 48.248 -2.968 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 46.914 -3.738 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 58.917 13.972 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 54.916 7.042 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 58.549 22.751 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 62.133 19.128 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 58.917 15.512 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 49.582 -0.658 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 45.581 -6.048 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 61.363 21.498 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 58.147 17.882 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 57.671 16.418 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 52.249 5.502 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 61.202 23.029 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 60.117 20.593 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 52.249 3.962 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 59.687 17.882 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 53.583 6.272 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 62.447 23.935 0.000 0.00 0.00 N+0 HETATM 33 N UNK 0 48.248 -1.428 0.000 0.00 0.00 N+0 HETATM 34 N UNK 0 50.915 3.192 0.000 0.00 0.00 N+0 HETATM 35 N UNK 0 59.795 23.656 0.000 0.00 0.00 N+0 HETATM 36 N UNK 0 58.710 21.219 0.000 0.00 0.00 N+0 HETATM 37 N UNK 0 62.608 20.593 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 60.593 19.128 0.000 0.00 0.00 N+0 HETATM 39 O UNK 0 50.915 -1.428 0.000 0.00 0.00 O-1 HETATM 40 O UNK 0 44.247 -5.278 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 57.242 19.128 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 50.915 6.272 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 53.583 3.192 0.000 0.00 0.00 O-1 HETATM 44 O UNK 0 56.093 18.117 0.000 0.00 0.00 O-1 HETATM 45 O UNK 0 54.032 15.828 0.000 0.00 0.00 O-1 HETATM 46 O UNK 0 53.918 18.003 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 59.124 11.662 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 56.044 11.662 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 57.020 8.019 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 55.480 10.686 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 57.584 13.202 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 54.916 8.582 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 60.163 16.418 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 56.207 15.942 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 57.584 10.122 0.000 0.00 0.00 O+0 HETATM 56 P UNK 0 55.062 16.972 0.000 0.00 0.00 P+0 HETATM 57 P UNK 0 57.584 11.662 0.000 0.00 0.00 P+0 HETATM 58 P UNK 0 56.250 9.352 0.000 0.00 0.00 P+0 HETATM 59 S UNK 0 46.914 -5.278 0.000 0.00 0.00 S+0 HETATM 60 H UNK 0 44.247 -9.898 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 46.914 -8.358 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 60.289 14.813 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 58.846 19.254 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 57.431 14.896 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 53.583 4.732 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 61.208 17.641 0.000 0.00 0.00 H+0 CONECT 1 4 CONECT 2 31 CONECT 3 31 CONECT 4 1 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 60 11 CONECT 11 10 61 22 CONECT 12 13 21 CONECT 13 12 34 CONECT 14 15 33 CONECT 15 14 59 CONECT 16 20 51 CONECT 17 31 52 CONECT 18 35 36 CONECT 19 37 38 CONECT 20 16 62 25 53 CONECT 21 12 33 39 CONECT 22 11 40 59 CONECT 23 27 28 37 CONECT 24 63 25 30 41 CONECT 25 20 24 64 54 CONECT 26 65 29 31 42 CONECT 27 23 32 35 CONECT 28 23 36 38 CONECT 29 26 34 43 CONECT 30 24 66 38 53 CONECT 31 2 3 17 26 CONECT 32 27 CONECT 33 14 21 CONECT 34 13 29 CONECT 35 18 27 CONECT 36 18 28 CONECT 37 19 23 CONECT 38 19 28 30 CONECT 39 21 CONECT 40 22 CONECT 41 24 CONECT 42 26 CONECT 43 29 CONECT 44 56 CONECT 45 56 CONECT 46 56 CONECT 47 57 CONECT 48 57 CONECT 49 58 CONECT 50 58 CONECT 51 16 57 CONECT 52 17 58 CONECT 53 20 30 CONECT 54 25 56 CONECT 55 57 58 CONECT 56 44 45 46 54 CONECT 57 47 48 51 55 CONECT 58 49 50 52 55 CONECT 59 15 22 CONECT 60 10 CONECT 61 11 CONECT 62 20 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 30 MASTER 0 0 0 0 0 0 0 0 66 0 136 0 END SMILES for NP0334386 (trans-Δ2-decenoyl-CoA)[H]\C(CCCCCCC)=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=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 NP0334386 (trans-Δ2-decenoyl-CoA)InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10-/t20-,24-,25-,26+,30-/m1/s1 3D Structure for NP0334386 (trans-Δ2-decenoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H48N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 915.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 915.20622 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (Z,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-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (Z,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-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CCCCCCC)=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=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/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10-/t20-,24-,25-,26+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MGNBGCRQQFMNBM-MFNDGRFYSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
