Showing NP-Card for dihydrogeranylgeranyl-chlorophyll a (NP0339891)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-12 00:04:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 00:04:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339891 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dihydrogeranylgeranyl-chlorophyll a | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339891 (dihydrogeranylgeranyl-chlorophyll a)
Mrv2104 05272302362D
65 73 0 0 0 0 999 V2000
-0.0129 -0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8361 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -2.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -4.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -4.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -5.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -6.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -6.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 -7.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -8.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -8.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 -8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -9.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 -10.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4760 -10.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -10.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 1.3259 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.4090 -0.8496 0.0000 Mg 0 6 0 0 0 0 0 0 0 0 0 0
4.0874 -2.4880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.5801 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -4.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5194 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9281 -1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4810 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3122 -0.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0696 0.1081 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
7.4051 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2459 1.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6624 1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -1.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
4 6 2 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 1 0 0 0 0
9 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 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 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 4 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
11 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
40 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
3 49 2 0 0 0 0
49 50 1 0 0 0 0
39 50 1 0 0 0 0
6 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
59 62 2 0 0 0 0
58 63 1 0 0 0 0
37 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
39 65 1 0 0 0 0
52 65 1 0 0 0 0
55 64 1 0 0 0 0
8 38 1 0 0 0 0
M CHG 4 38 1 39 -2 40 1 58 -1
M END
3D SDF for NP0339891 (dihydrogeranylgeranyl-chlorophyll a)
Mrv2104 05272302362D
65 73 0 0 0 0 999 V2000
-0.0129 -0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8361 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -2.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 -3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -4.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -4.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -5.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -6.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -6.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 -7.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -8.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 -8.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 -8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -9.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 -10.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4760 -10.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -10.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 1.3259 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.4090 -0.8496 0.0000 Mg 0 6 0 0 0 0 0 0 0 0 0 0
4.0874 -2.4880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.5801 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -4.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -2.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8407 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5194 -2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9281 -1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4810 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3122 -0.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0696 0.1081 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
7.4051 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2459 1.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6624 1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -1.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
4 6 2 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 1 0 0 0 0
9 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 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 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 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 4 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
11 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
40 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
3 49 2 0 0 0 0
49 50 1 0 0 0 0
39 50 1 0 0 0 0
6 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 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
59 62 2 0 0 0 0
58 63 1 0 0 0 0
37 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
39 65 1 0 0 0 0
52 65 1 0 0 0 0
55 64 1 0 0 0 0
8 38 1 0 0 0 0
M CHG 4 38 1 39 -2 40 1 58 -1
M END
> <DATABASE_ID>
NP0339891
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C-](C(=O)OC)C6=C31
> <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;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1
> <INCHI_KEY>
QHUCPLMRABCZRD-UHFFFAOYNA-M
> <FORMULA>
C55H67MgN4O5
> <MOLECULAR_WEIGHT>
888.47
> <EXACT_MASS>
887.49673655
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
108.66475018308668
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide
> <JCHEM_LOGP>
4.775651617056511
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.355038100413744
> <JCHEM_PKA_STRONGEST_BASIC>
-6.782623839378572
> <JCHEM_POLAR_SURFACE_AREA>
87.29000000000002
> <JCHEM_REFRACTIVITY>
266.7467000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339891 (dihydrogeranylgeranyl-chlorophyll a)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -0.024 -0.857 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.355 -1.616 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.007 -1.413 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.466 0.057 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.551 1.376 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.006 0.075 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.362 1.547 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.839 1.982 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.857 0.442 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.185 -0.287 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.327 -0.017 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.606 -1.541 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.027 -2.889 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.574 -2.618 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 7.278 -0.994 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 6.850 -3.978 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 5.516 -3.632 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.771 -4.044 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.940 -5.666 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.347 -6.293 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.694 -6.570 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.853 -8.101 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.259 -8.729 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.419 -10.261 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.172 -11.165 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.825 -10.888 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.985 -12.420 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.391 -13.048 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.551 -14.580 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.304 -15.484 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.957 -15.207 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.116 -16.739 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.523 -17.367 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.682 -18.898 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.089 -19.526 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.436 -19.802 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.217 1.240 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 9.298 2.475 0.000 0.00 0.00 N+1 HETATM 39 Mg UNK 0 8.230 -1.586 0.000 0.00 0.00 Mg-2 HETATM 40 N UNK 0 7.630 -4.644 0.000 0.00 0.00 N+1 HETATM 41 C UNK 0 8.549 -5.880 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.659 -7.136 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.168 -8.721 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.256 -9.994 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.189 -6.677 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.950 -7.724 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.171 -5.137 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.698 -3.781 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.263 -2.304 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 5.499 -1.384 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 10.027 -5.444 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.262 -4.125 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.769 -3.807 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.036 -4.833 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.932 -2.276 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.965 -1.133 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 15.516 -1.496 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 13.197 0.202 0.000 0.00 0.00 C-1 HETATM 59 C UNK 0 13.823 1.701 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 15.392 2.085 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 16.170 3.458 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.955 3.021 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 11.690 -0.116 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.527 -1.647 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 10.494 -2.790 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 49 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 50 CONECT 7 6 8 CONECT 8 7 9 38 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 37 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 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 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 11 38 63 CONECT 38 37 39 8 CONECT 39 38 40 50 65 CONECT 40 39 41 47 CONECT 41 40 42 51 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 40 48 CONECT 48 47 49 CONECT 49 48 3 50 CONECT 50 49 39 6 CONECT 51 41 52 CONECT 52 51 53 65 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 64 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 CONECT 62 59 CONECT 63 58 37 64 CONECT 64 63 65 55 CONECT 65 64 39 52 MASTER 0 0 0 0 0 0 0 0 65 0 146 0 END SMILES for NP0339891 (dihydrogeranylgeranyl-chlorophyll a)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C-](C(=O)OC)C6=C31 INCHI for NP0339891 (dihydrogeranylgeranyl-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;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1 3D Structure for NP0339891 (dihydrogeranylgeranyl-chlorophyll a) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H67MgN4O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 888.4700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 887.49674 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C-](C(=O)OC)C6=C31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHUCPLMRABCZRD-UHFFFAOYNA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
