Showing NP-Card for TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] (NP0338731)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 17:22:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 17:22:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338731 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] can be biosynthesized from DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0) And arachidonyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In humans, TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3])
Mrv0541 02251200182D
67 66 0 0 0 0 999 V2000
-2.1053 6.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 7.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 7.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 8.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 8.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 8.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 9.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 9.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 10.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 10.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6931 10.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5097 10.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 11.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 11.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3469 11.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 12.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2241 12.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9179 13.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 14.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 13.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 14.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9787 14.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 15.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 16.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8766 16.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 16.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 17.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 17.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 18.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 19.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 19.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 20.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 20.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 21.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 21.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 21.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8159 21.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3262 22.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1634 11.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4696 11.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7965 11.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5924 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4089 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7151 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5316 9.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8378 8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6544 8.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1647 8.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9812 8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4916 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3081 9.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6143 8.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4309 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9412 9.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7577 8.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2681 9.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0846 9.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5949 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4115 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9218 10.7024 0.0000 C 0 0 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
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 4 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
32 31 1 4 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
21 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
55 54 1 4 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
58 57 1 4 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
61 60 1 4 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
M END
3D SDF for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3])
Mrv0541 02251200182D
67 66 0 0 0 0 999 V2000
-2.1053 6.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 7.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 7.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 8.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 8.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 8.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 9.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 9.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 10.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 10.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6931 10.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5097 10.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0200 11.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 12.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 11.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3469 11.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 12.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2241 12.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9179 13.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 14.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 13.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 14.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9787 14.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 15.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 16.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8766 16.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 16.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7538 17.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 17.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 18.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 19.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 19.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 20.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 20.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 21.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 21.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 21.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8159 21.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3262 22.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1634 11.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4696 11.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7965 11.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5924 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4089 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7151 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5316 9.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8378 8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6544 8.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1647 8.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9812 8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4916 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3081 9.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6143 8.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4309 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9412 9.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7577 8.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2681 9.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0846 9.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5949 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4115 10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9218 10.7024 0.0000 C 0 0 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
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 28 1 4 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
32 31 1 4 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
35 34 1 4 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
38 37 1 4 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
21 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
55 54 1 4 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
58 57 1 4 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
61 60 1 4 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338731
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,33-36,41-42,44-45,58H,4-15,18,22-23,27,30-32,37-40,43,46-57H2,1-3H3
> <INCHI_KEY>
FMMIEVFOOYTLFW-UHFFFAOYSA-N
> <FORMULA>
C61H100O6
> <MOLECULAR_WEIGHT>
929.4431
> <EXACT_MASS>
928.751990932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
119.3711428636254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate
> <ALOGPS_LOGP>
10.43
> <JCHEM_LOGP>
20.112539424333335
> <ALOGPS_LOGS>
-8.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.56594718557974
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
297.3496999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.51e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3])HEADER PROTEIN 25-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-FEB-12 0 HETATM 1 C UNK 0 -3.930 12.168 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.977 13.378 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.453 13.158 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.500 14.368 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.024 14.148 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.976 15.358 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.501 15.138 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.453 16.348 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.977 16.128 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.930 17.338 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.454 17.118 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.407 18.328 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.931 18.108 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.884 19.318 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.408 19.098 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.360 20.308 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.885 20.088 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.837 21.298 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 16.266 22.728 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 18.361 21.078 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 19.314 22.288 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.743 23.718 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 17.218 23.938 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 16.647 25.368 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 17.599 26.578 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 15.123 25.588 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.551 27.018 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.027 27.238 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.455 28.668 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.408 29.878 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.836 31.308 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.312 31.528 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.740 32.958 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.216 33.178 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.645 34.608 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.597 35.818 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.026 37.248 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.978 38.458 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.503 38.238 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.455 39.448 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.979 39.228 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.932 40.438 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.456 40.218 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.409 41.428 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.838 22.068 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 21.410 20.638 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 22.934 20.418 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 23.887 21.628 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 23.506 18.988 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 25.030 18.768 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 25.602 17.338 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 27.126 17.118 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.697 15.688 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.222 15.468 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 30.174 16.678 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 31.698 16.458 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 32.651 17.668 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 34.175 17.448 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 34.747 16.018 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 36.271 15.798 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 37.224 17.008 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 38.748 16.788 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 39.700 17.998 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 41.225 17.778 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 42.177 18.988 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 43.701 18.768 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 44.654 19.978 0.000 0.00 0.00 C+0 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 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 45 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 CONECT 45 21 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 MASTER 0 0 0 0 0 0 0 0 67 0 132 0 END SMILES for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3])CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC INCHI for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3])InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,33-36,41-42,44-45,58H,4-15,18,22-23,27,30-32,37-40,43,46-57H2,1-3H3 3D Structure for NP0338731 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso3]) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H100O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 929.4431 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 928.75199 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-11-enoyloxy)propyl icosa-5,8,11,14-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,33-36,41-42,44-45,58H,4-15,18,22-23,27,30-32,37-40,43,46-57H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FMMIEVFOOYTLFW-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB027673 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 76042988 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
