Showing NP-Card for Violaxanthin linoleate linolenate (NP0047100)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:34:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:34:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0047100 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Violaxanthin linoleate linolenate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Violaxanthin linoleate linolenate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Violaxanthin linoleate linolenate is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0047100 (Violaxanthin linoleate linolenate)
Mrv0541 02241212522D
82 85 0 0 0 0 999 V2000
-4.2134 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4989 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7905 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3250 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2619 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6635 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2194 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3628 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0773 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7918 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
3 43 1 1 0 0 0
5 28 1 1 0 0 0
5 29 1 6 0 0 0
6 29 1 6 0 0 0
9 30 1 0 0 0 0
13 31 1 0 0 0 0
18 32 1 0 0 0 0
22 33 1 0 0 0 0
35 25 1 0 0 0 0
25 36 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
38 63 1 1 0 0 0
35 41 1 6 0 0 0
25 41 1 6 0 0 0
35 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 55 2 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
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 75 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
M END
3D SDF for NP0047100 (Violaxanthin linoleate linolenate)
Mrv0541 02241212522D
82 85 0 0 0 0 999 V2000
-4.2134 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4989 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6259 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7905 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0760 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5050 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3250 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2619 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6635 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5015 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7870 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0726 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3581 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6436 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2194 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3628 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0773 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7918 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9339 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0786 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6497 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9352 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2207 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
3 43 1 1 0 0 0
5 28 1 1 0 0 0
5 29 1 6 0 0 0
6 29 1 6 0 0 0
9 30 1 0 0 0 0
13 31 1 0 0 0 0
18 32 1 0 0 0 0
22 33 1 0 0 0 0
35 25 1 0 0 0 0
25 36 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
38 63 1 1 0 0 0
35 41 1 6 0 0 0
25 41 1 6 0 0 0
35 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 55 2 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
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 75 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047100
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1
> <INCHI_KEY>
XTQLPSFUMDUTBI-COOCWZOPSA-N
> <FORMULA>
C76H114O6
> <MOLECULAR_WEIGHT>
1123.7148
> <EXACT_MASS>
1122.86154138
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
143.810627441975
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
11.02
> <JCHEM_LOGP>
21.068235291999997
> <ALOGPS_LOGS>
-7.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9811701152958077
> <JCHEM_POLAR_SURFACE_AREA>
77.66
> <JCHEM_REFRACTIVITY>
363.4967999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0047100 (Violaxanthin linoleate linolenate)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -7.865 0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.199 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.199 -1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.865 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.531 -1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.531 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.198 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.864 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.530 0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.197 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.137 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.471 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.804 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.138 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.472 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.805 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.139 0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.473 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.807 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.140 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.474 0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.808 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.141 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.475 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.809 0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.635 2.104 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.095 2.104 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.761 -2.874 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.099 -0.867 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.530 2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.804 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.473 -1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.808 -1.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.142 3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.809 2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.142 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.476 0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.476 2.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.273 -1.144 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 21.022 -1.059 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 17.475 1.540 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 18.039 3.644 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -10.532 -2.310 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -11.866 -1.540 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -13.200 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -14.533 -1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -15.867 -2.310 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -17.201 -1.540 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -18.535 -2.310 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -19.868 -1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -21.202 -2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -22.536 -1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -23.869 -2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -23.869 -3.850 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -11.866 0.000 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -25.203 -4.620 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -25.203 -6.160 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -23.869 -6.930 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -22.536 -6.160 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -21.202 -6.930 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -19.868 -6.160 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -18.535 -6.930 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 22.810 3.080 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 24.143 3.850 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.477 3.080 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.811 3.850 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.144 3.080 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.478 3.850 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 30.812 3.080 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 32.145 3.850 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 33.479 3.080 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.813 3.850 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 36.146 3.080 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 36.146 1.540 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 24.143 5.390 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 37.480 0.770 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.480 -0.770 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 36.146 -1.540 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 36.146 -3.080 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 34.813 -3.850 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 33.479 -3.080 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 32.145 -3.850 0.000 0.00 0.00 C+0 CONECT 1 2 6 26 27 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 CONECT 5 4 6 28 29 CONECT 6 1 5 7 29 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 30 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 31 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 32 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 33 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 35 36 41 CONECT 26 1 CONECT 27 1 CONECT 28 5 CONECT 29 5 6 CONECT 30 9 CONECT 31 13 CONECT 32 18 CONECT 33 22 CONECT 34 35 38 CONECT 35 25 34 41 42 CONECT 36 25 37 39 40 CONECT 37 36 38 CONECT 38 34 37 63 CONECT 39 36 CONECT 40 36 CONECT 41 35 25 CONECT 42 35 CONECT 43 3 44 CONECT 44 43 45 55 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 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 56 CONECT 55 44 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 CONECT 63 38 64 CONECT 64 63 65 75 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 76 CONECT 75 64 CONECT 76 74 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0047100 (Violaxanthin linoleate linolenate)CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 INCHI for NP0047100 (Violaxanthin linoleate linolenate)InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 3D Structure for NP0047100 (Violaxanthin linoleate linolenate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H114O6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.7148 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.86154 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 126-29-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTQLPSFUMDUTBI-COOCWZOPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB007295 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
