Showing NP-Card for TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338757)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 17:32:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 17:32:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338757 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 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(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(18:2(9Z,12Z)/18:1(9Z)/0:0) And docosahexaenoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Mrv0541 02251201012D
68 67 0 0 1 0 999 V2000
-0.1245 4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 5.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 6.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 6.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 7.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 7.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 8.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 8.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 10.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2000 10.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5659 10.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3893 10.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 11.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2978 12.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5785 11.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 12.4570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7677 12.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2251 11.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0484 11.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4143 12.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5058 11.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 11.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7865 10.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6098 10.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0672 9.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8905 9.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3479 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1712 9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6286 8.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4519 8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8178 9.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6411 9.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0070 10.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 10.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1963 11.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0196 11.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3855 11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4870 13.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6637 13.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2063 13.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5722 14.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 13.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9256 14.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1023 14.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6449 15.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 14.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 15.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 16.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 17.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 17.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 17.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 17.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 16.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 16.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 16.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 15.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1624 14.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 14.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 13.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 13.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4018 11.7704 0.0000 H 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
6 7 1 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
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
21 20 1 1 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 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
21 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 4 0 0 0
49 50 2 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
64 63 1 4 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
21 68 1 6 0 0 0
M END
3D SDF for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Mrv0541 02251201012D
68 67 0 0 1 0 999 V2000
-0.1245 4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 5.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 6.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 6.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 7.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 7.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 8.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 8.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 10.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2000 10.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5659 10.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3893 10.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 11.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2978 12.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5785 11.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 12.4570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7677 12.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2251 11.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0484 11.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4143 12.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5058 11.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 11.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7865 10.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6098 10.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0672 9.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8905 9.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3479 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1712 9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6286 8.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4519 8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8178 9.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6411 9.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0070 10.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8303 10.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1963 11.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0196 11.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3855 11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4870 13.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6637 13.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2063 13.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5722 14.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 13.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9256 14.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1023 14.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6449 15.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 14.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 15.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 16.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 17.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 17.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 17.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 17.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 16.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 16.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 16.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 15.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1624 14.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 14.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 13.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 13.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4018 11.7704 0.0000 H 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
6 7 1 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
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
21 20 1 1 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 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
21 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 4 0 0 0
49 50 2 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
64 63 1 4 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
21 68 1 6 0 0 0
M END
> <DATABASE_ID>
NP0338757
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-33,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/t58-/m1/s1
> <INCHI_KEY>
DIVFDZQIIPHWJN-QPUWJJAWSA-N
> <FORMULA>
C61H100O6
> <MOLECULAR_WEIGHT>
929.4431
> <EXACT_MASS>
928.751990932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
119.35005898181227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
> <ALOGPS_LOGP>
10.44
> <JCHEM_LOGP>
20.112539424333335
> <ALOGPS_LOGS>
-8.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.567013928598514
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
297.3496999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])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 -0.232 8.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.451 9.944 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.987 10.042 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.670 11.423 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.207 11.521 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.890 12.901 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.427 13.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.110 14.380 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.647 14.479 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.330 15.859 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.867 15.958 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.550 17.338 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.087 17.436 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.770 18.817 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.307 18.915 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.990 20.296 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.527 20.394 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.210 21.774 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 17.356 23.056 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 19.747 21.873 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 20.430 23.253 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.966 23.352 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 22.820 22.070 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 24.357 22.169 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 25.040 23.549 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 25.211 20.887 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.748 20.986 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 27.601 19.704 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 29.138 19.803 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.992 18.521 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 31.529 18.619 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.383 17.338 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 33.920 17.436 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 34.773 16.155 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 36.310 16.253 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 36.993 17.634 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 38.530 17.732 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 39.213 19.112 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 40.750 19.211 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 41.433 20.591 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 42.970 20.690 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 43.653 22.070 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.576 24.535 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 18.039 24.436 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.185 25.718 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 17.868 27.098 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 15.648 25.619 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.794 26.901 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.258 26.802 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.404 28.084 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.867 27.985 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.013 29.267 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 10.696 30.647 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.842 31.929 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 8.306 31.830 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.452 33.112 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 5.915 33.013 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.232 31.633 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 3.695 31.535 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.012 30.154 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.866 28.873 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.183 27.492 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.036 26.211 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.573 26.309 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.427 25.028 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.964 25.126 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 8.818 23.845 0.000 0.00 0.00 C+0 HETATM 68 H UNK 0 21.283 21.971 0.000 0.00 0.00 H+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 43 68 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 CONECT 43 21 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 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 CONECT 68 21 MASTER 0 0 0 0 0 0 0 0 68 0 134 0 END SMILES for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC INCHI for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-33,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/t58-/m1/s1 3D Structure for NP0338757 (TG(18:2(9Z,12Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H100O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 929.4431 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 928.75199 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-33,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,29,34-35,37-38,40-44,46-47,49-57H2,1-3H3/t58-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DIVFDZQIIPHWJN-QPUWJJAWSA-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 | FDB027639 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
