Showing NP-Card for geranylgeranyl-chlorophyll a (NP0334360)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 23:19:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 23:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334360 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | geranylgeranyl-chlorophyll a | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Geranylgeranyl-chlorophyll a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Geranylgeranyl-chlorophyll a can be found in a number of food items such as gram bean, safflower, tea, and half-highbush blueberry, which makes geranylgeranyl-chlorophyll a a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334360 (geranylgeranyl-chlorophyll a)
Mrv2104 05252301522D
68 72 0 0 0 0 999 V2000
10.4909 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -5.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 9.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4093 10.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 8.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5114 4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 4.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4640 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 -4.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3993 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8182 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2618 -5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6560 8.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4773 6.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5098 5.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 9.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 7.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6576 7.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0845 6.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1169 5.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 3.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5012 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 9.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0504 8.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9043 5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5423 4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 -4.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0682 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6055 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5093 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3493 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 -3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6072 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1518 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -1.1451 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
6.7593 -2.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0586 -2.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 2.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -1.0102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0788 1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 3.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -1.0121 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0
10.4449 7.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9367 4.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 5.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
12 63 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 31 2 0 0 0 0
19 32 1 0 0 0 0
20 66 1 0 0 0 0
20 32 2 0 0 0 0
21 33 1 0 0 0 0
22 67 1 0 0 0 0
22 33 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 48 1 0 0 0 0
26 68 1 0 0 0 0
26 27 1 0 0 0 0
26 34 2 0 0 0 0
27 64 1 0 0 0 0
28 42 2 0 0 0 0
28 44 1 0 0 0 0
29 43 1 0 0 0 0
29 46 2 0 0 0 0
30 45 2 0 0 0 0
30 47 1 0 0 0 0
35 39 2 0 0 0 0
35 42 1 0 0 0 0
36 40 1 0 0 0 0
36 43 2 0 0 0 0
37 41 1 0 0 0 0
37 44 1 0 0 0 0
38 45 1 0 0 0 0
38 49 2 0 0 0 0
39 46 1 0 0 0 0
40 47 2 0 0 0 0
41 52 1 0 0 0 0
42 56 1 0 0 0 0
43 57 1 0 0 0 0
44 58 2 0 0 0 0
45 59 1 0 0 0 0
46 56 1 0 0 0 0
47 57 1 0 0 0 0
48 60 2 0 0 0 0
48 64 1 0 0 0 0
49 53 1 0 0 0 0
49 54 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
51 54 2 0 0 0 0
51 55 1 0 0 0 0
52 58 1 0 0 0 0
53 59 2 0 0 0 0
54 61 1 0 0 0 0
55 62 2 0 0 0 0
55 63 1 0 0 0 0
M CHG 3 56 -1 61 -1 65 2
M END
3D SDF for NP0334360 (geranylgeranyl-chlorophyll a)
Mrv2104 05252301522D
68 72 0 0 0 0 999 V2000
10.4909 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -5.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 9.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4093 10.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2306 8.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5114 4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1494 4.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4640 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 -4.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3993 1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8182 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2618 -5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6560 8.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4773 6.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5098 5.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 9.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 7.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6576 7.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0845 6.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1169 5.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 3.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5012 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 9.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0504 8.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9043 5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5423 4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 -4.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7900 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0682 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6055 -4.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5093 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4604 0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 -2.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3493 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 -3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6072 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1518 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -1.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -1.1451 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
6.7593 -2.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0586 -2.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 2.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -1.0102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0788 1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 3.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -1.0121 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0
10.4449 7.8689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9367 4.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 5.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
12 63 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 31 2 0 0 0 0
19 32 1 0 0 0 0
20 66 1 0 0 0 0
20 32 2 0 0 0 0
21 33 1 0 0 0 0
22 67 1 0 0 0 0
22 33 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 48 1 0 0 0 0
26 68 1 0 0 0 0
26 27 1 0 0 0 0
26 34 2 0 0 0 0
27 64 1 0 0 0 0
28 42 2 0 0 0 0
28 44 1 0 0 0 0
29 43 1 0 0 0 0
29 46 2 0 0 0 0
30 45 2 0 0 0 0
30 47 1 0 0 0 0
35 39 2 0 0 0 0
35 42 1 0 0 0 0
36 40 1 0 0 0 0
36 43 2 0 0 0 0
37 41 1 0 0 0 0
37 44 1 0 0 0 0
38 45 1 0 0 0 0
38 49 2 0 0 0 0
39 46 1 0 0 0 0
40 47 2 0 0 0 0
41 52 1 0 0 0 0
42 56 1 0 0 0 0
43 57 1 0 0 0 0
44 58 2 0 0 0 0
45 59 1 0 0 0 0
46 56 1 0 0 0 0
47 57 1 0 0 0 0
48 60 2 0 0 0 0
48 64 1 0 0 0 0
49 53 1 0 0 0 0
49 54 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
51 54 2 0 0 0 0
51 55 1 0 0 0 0
52 58 1 0 0 0 0
53 59 2 0 0 0 0
54 61 1 0 0 0 0
55 62 2 0 0 0 0
55 63 1 0 0 0 0
M CHG 3 56 -1 61 -1 65 2
M END
> <DATABASE_ID>
NP0334360
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Mg++].[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(/[H])COC(=O)CCC1C(C)C2=N\C\1=C1/C3=N/C(=C\C4=C(CC)C(C)=C(N4)\C=C4/[N-]/C(=C\2)C(C)=C4C=C)/C(C)=C3C([O-])=C1C(=O)OC)=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20-,33-22-,34-26+;
> <INCHI_KEY>
WKAOEMMWXHTTNH-HZQCSKOVNA-L
> <FORMULA>
C55H66MgN4O5
> <MOLECULAR_WEIGHT>
887.461
> <EXACT_MASS>
886.48836294
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
101.76407886785252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
> <JCHEM_LOGP>
14.897346395
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
16.27805896282855
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.367820835198293
> <JCHEM_PKA_STRONGEST_BASIC>
4.736758403036792
> <JCHEM_POLAR_SURFACE_AREA>
130.12
> <JCHEM_REFRACTIVITY>
275.56399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334360 (geranylgeranyl-chlorophyll a)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 19.583 -2.175 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.580 -10.704 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.025 17.939 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.831 19.902 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.231 16.774 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.621 9.137 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.212 7.757 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.666 0.218 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.973 -8.787 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.945 3.572 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.831 -5.574 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.600 2.610 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.327 -3.066 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.689 -9.448 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.291 15.854 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.691 12.726 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.885 10.763 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.628 17.357 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.424 14.811 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 18.027 14.228 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.824 11.683 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.018 9.720 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 14.415 10.303 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.661 2.911 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.997 4.414 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.609 8.340 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.273 6.837 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.002 0.349 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.104 -5.123 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.632 -6.225 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.494 18.399 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.894 15.271 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.488 10.180 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.079 8.800 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.623 -0.915 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.840 -7.744 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.304 2.172 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.075 -4.666 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.927 -2.425 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.330 -8.048 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 9.794 1.868 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 15.094 -0.738 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.017 -6.215 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.059 0.830 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.540 -5.138 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.585 -3.180 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.575 -6.706 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.467 4.874 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.071 -3.126 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.531 -1.107 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.065 -0.634 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.617 0.339 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.535 -2.647 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.163 -1.882 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.586 0.829 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 14.452 -2.138 0.000 0.00 0.00 N-1 HETATM 57 N UNK 0 12.617 -5.573 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 11.017 -0.303 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 9.443 -3.890 0.000 0.00 0.00 N+0 HETATM 60 O UNK 0 11.867 4.233 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 4.623 -1.886 0.000 0.00 0.00 O-1 HETATM 62 O UNK 0 7.614 1.976 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 5.079 1.146 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.803 6.377 0.000 0.00 0.00 O+0 HETATM 65 Mg UNK 0 3.083 -1.889 0.000 0.00 0.00 Mg+2 HETATM 66 H UNK 0 19.497 14.689 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 16.682 8.217 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 11.476 9.382 0.000 0.00 0.00 H+0 CONECT 1 13 CONECT 2 14 CONECT 3 31 CONECT 4 31 CONECT 5 32 CONECT 6 33 CONECT 7 34 CONECT 8 35 CONECT 9 36 CONECT 10 37 CONECT 11 38 CONECT 12 63 CONECT 13 1 39 CONECT 14 2 40 CONECT 15 18 19 CONECT 16 20 21 CONECT 17 22 23 CONECT 18 15 31 CONECT 19 15 32 CONECT 20 16 66 32 CONECT 21 16 33 CONECT 22 17 67 33 CONECT 23 17 34 CONECT 24 25 41 CONECT 25 24 48 CONECT 26 68 27 34 CONECT 27 26 64 CONECT 28 42 44 CONECT 29 43 46 CONECT 30 45 47 CONECT 31 3 4 18 CONECT 32 5 19 20 CONECT 33 6 21 22 CONECT 34 7 23 26 CONECT 35 8 39 42 CONECT 36 9 40 43 CONECT 37 10 41 44 CONECT 38 11 45 49 CONECT 39 13 35 46 CONECT 40 14 36 47 CONECT 41 24 37 52 CONECT 42 28 35 56 CONECT 43 29 36 57 CONECT 44 28 37 58 CONECT 45 30 38 59 CONECT 46 29 39 56 CONECT 47 30 40 57 CONECT 48 25 60 64 CONECT 49 38 53 54 CONECT 50 51 52 53 CONECT 51 50 54 55 CONECT 52 41 50 58 CONECT 53 49 50 59 CONECT 54 49 51 61 CONECT 55 51 62 63 CONECT 56 42 46 CONECT 57 43 47 CONECT 58 44 52 CONECT 59 45 53 CONECT 60 48 CONECT 61 54 CONECT 62 55 CONECT 63 12 55 CONECT 64 27 48 CONECT 66 20 CONECT 67 22 CONECT 68 26 MASTER 0 0 0 0 0 0 0 0 68 0 144 0 END SMILES for NP0334360 (geranylgeranyl-chlorophyll a)[Mg++].[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(/[H])COC(=O)CCC1C(C)C2=N\C\1=C1/C3=N/C(=C\C4=C(CC)C(C)=C(N4)\C=C4/[N-]/C(=C\2)C(C)=C4C=C)/C(C)=C3C([O-])=C1C(=O)OC)=C(/C)CCC=C(C)C INCHI for NP0334360 (geranylgeranyl-chlorophyll a)InChI=1/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20-,33-22-,34-26+; 3D Structure for NP0334360 (geranylgeranyl-chlorophyll a) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H66MgN4O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 887.4610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 886.48836 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | magnesium(2+) 16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Mg++].[H]\C(CC\C(C)=C(\[H])CC\C(C)=C(/[H])COC(=O)CCC1C(C)C2=N\C\1=C1/C3=N/C(=C\C4=C(CC)C(C)=C(N4)\C=C4/[N-]/C(=C\2)C(C)=C4C=C)/C(C)=C3C([O-])=C1C(=O)OC)=C(/C)CCC=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20-,33-22-,34-26+; | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WKAOEMMWXHTTNH-HZQCSKOVNA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
