Showing NP-Card for dihomo γ-linolenoyl-CoA (NP0339890)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-12 00:04:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 00:04:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339890 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dihomo γ-linolenoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on dihomo γ-linolenoyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339890 (dihomo γ-linolenoyl-CoA)Mrv2104 05272302362D 69 71 0 0 0 0 999 V2000 13.8199 -8.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 -9.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -10.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -11.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -11.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -12.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6765 -12.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6765 -13.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -13.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3910 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1055 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5344 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2489 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9634 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3923 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1068 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8212 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5357 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5357 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2502 -15.1709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.9647 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6791 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3936 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1081 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1081 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8225 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2515 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9659 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9659 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6804 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6804 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3949 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9824 -15.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8074 -14.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1094 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8238 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5383 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.1258 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2528 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9672 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.3797 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6817 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3962 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1107 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1969 -14.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5838 -13.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7553 -12.9914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.5623 -13.1630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.9484 -12.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9269 -12.1845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.0039 -14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3394 -13.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4164 -14.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8643 -15.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2368 -14.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6493 -15.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4563 -15.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0084 -16.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8153 -15.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7534 -16.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9464 -17.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3944 -16.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5426 -14.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7889 -14.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5547 -14.8689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.9508 -14.8689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 50 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 47 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 58 67 1 0 0 0 0 43 68 1 0 0 0 0 40 69 1 0 0 0 0 M CHG 4 51 -1 53 -1 68 -1 69 -1 M END 3D SDF for NP0339890 (dihomo γ-linolenoyl-CoA)
Mrv2104 05272302362D
69 71 0 0 0 0 999 V2000
13.8199 -8.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8199 -9.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1055 -10.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1055 -11.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3910 -11.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3910 -12.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6765 -12.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6765 -13.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3910 -13.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3910 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1055 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8199 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5344 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2489 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9634 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6778 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3923 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1068 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8212 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5357 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5357 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2502 -15.1709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.9647 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6791 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3936 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1081 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1081 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8225 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5370 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2515 -14.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9659 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9659 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6804 -14.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6804 -13.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3949 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9824 -15.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8074 -14.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1094 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8238 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5383 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.1258 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2528 -15.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9672 -15.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.3797 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6817 -15.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3962 -15.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1107 -15.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1969 -14.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5838 -13.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7553 -12.9914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.5623 -13.1630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
31.9484 -12.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9269 -12.1845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
34.0039 -14.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3394 -13.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4164 -14.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8643 -15.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2368 -14.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.6493 -15.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4563 -15.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0084 -16.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8153 -15.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.7534 -16.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9464 -17.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3944 -16.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.5426 -14.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.7889 -14.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5547 -14.8689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
29.9508 -14.8689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
50 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
47 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
59 65 1 0 0 0 0
60 66 1 0 0 0 0
66 67 2 0 0 0 0
58 67 1 0 0 0 0
43 68 1 0 0 0 0
40 69 1 0 0 0 0
M CHG 4 51 -1 53 -1 68 -1 69 -1
M END
> <DATABASE_ID>
NP0339890
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4
> <INCHI_KEY>
FJWJALRUNNZIBB-UHFFFAOYNA-J
> <FORMULA>
C41H64N7O17P3S
> <MOLECULAR_WEIGHT>
1051.98
> <EXACT_MASS>
1051.331420116
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
104.73653644949435
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <JCHEM_LOGP>
1.1067007152349277
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969883876
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844
> <JCHEM_POLAR_SURFACE_AREA>
374.94999999999993
> <JCHEM_REFRACTIVITY>
253.91490000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339890 (dihomo γ-linolenoyl-CoA)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 25.797 -16.769 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 25.797 -18.309 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 24.464 -19.079 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 24.464 -20.619 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.130 -21.389 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 23.130 -22.929 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.796 -23.699 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.796 -25.239 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 23.130 -26.009 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.130 -27.549 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 24.464 -28.319 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 25.797 -27.549 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 27.131 -28.319 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.465 -27.549 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 29.798 -28.319 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 31.132 -27.549 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 32.466 -28.319 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 33.799 -27.549 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 35.133 -28.319 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 36.467 -27.549 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 36.467 -26.009 0.000 0.00 0.00 O+0 HETATM 22 S UNK 0 37.800 -28.319 0.000 0.00 0.00 S+0 HETATM 23 C UNK 0 39.134 -27.549 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 40.468 -28.319 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 41.801 -27.549 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 43.135 -28.319 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 43.135 -29.859 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 44.469 -27.549 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 45.802 -28.319 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 47.136 -27.549 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 48.470 -28.319 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 48.470 -29.859 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 49.803 -27.549 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 49.803 -26.009 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 51.137 -28.319 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 50.367 -29.653 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 51.907 -26.985 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 52.471 -29.089 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 53.804 -28.319 0.000 0.00 0.00 O+0 HETATM 40 P UNK 0 55.138 -29.089 0.000 0.00 0.00 P+0 HETATM 41 O UNK 0 54.368 -30.423 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 56.472 -29.859 0.000 0.00 0.00 O+0 HETATM 43 P UNK 0 57.806 -29.089 0.000 0.00 0.00 P+0 HETATM 44 O UNK 0 58.576 -30.423 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 59.139 -28.319 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 60.473 -29.089 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 61.807 -28.319 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 61.968 -26.787 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 60.823 -25.757 0.000 0.00 0.00 O+0 HETATM 50 P UNK 0 61.143 -24.251 0.000 0.00 0.00 P+0 HETATM 51 O UNK 0 62.650 -24.571 0.000 0.00 0.00 O-1 HETATM 52 O UNK 0 59.637 -23.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 61.463 -22.744 0.000 0.00 0.00 O-1 HETATM 54 C UNK 0 63.474 -26.467 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 64.100 -25.060 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 64.244 -27.801 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 63.213 -28.945 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 65.775 -27.962 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 66.545 -29.296 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 68.052 -28.975 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 69.082 -30.120 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 70.589 -29.800 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 68.606 -31.585 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 67.100 -31.905 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 66.070 -30.760 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 68.213 -27.444 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 66.806 -26.817 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 57.036 -27.755 0.000 0.00 0.00 O-1 HETATM 69 O UNK 0 55.908 -27.755 0.000 0.00 0.00 O-1 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 39 CONECT 39 38 40 CONECT 40 39 41 42 69 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 45 68 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 57 CONECT 48 47 49 54 CONECT 49 48 50 CONECT 50 49 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 47 CONECT 58 56 59 67 CONECT 59 58 60 65 CONECT 60 59 61 66 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 CONECT 65 64 59 CONECT 66 60 67 CONECT 67 66 58 CONECT 68 43 CONECT 69 40 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END SMILES for NP0339890 (dihomo γ-linolenoyl-CoA)CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N INCHI for NP0339890 (dihomo γ-linolenoyl-CoA)InChI=1/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4 3D Structure for NP0339890 (dihomo γ-linolenoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H64N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.9800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1051.33142 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-hydroxy-3-[(2-{[2-(icosa-8,11,14-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC=CCC=CCC=CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FJWJALRUNNZIBB-UHFFFAOYNA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
