Showing NP-Card for Chlorophyll d (NP0337295)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 10:12:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 10:12:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0337295 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chlorophyll d | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0337295 (Chlorophyll d)
Mrv2104 05262312442D
66 72 0 0 0 0 999 V2000
-1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -3.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0240 -3.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 -3.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -4.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 -4.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -2.0453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4400 -2.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 -4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -4.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4414 -4.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 -4.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8701 -4.1075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5846 -4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8701 -3.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2990 -4.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0135 -4.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7279 -4.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4424 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7279 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8714 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5857 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5856 -3.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3002 -4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8213 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 3.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
15 1 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
22 2 1 0 0 0 0
20 2 2 0 0 0 0
3 4 2 0 0 0 0
4 12 1 0 0 0 0
17 4 1 0 0 0 0
5 6 1 0 0 0 0
12 5 2 0 0 0 0
21 5 1 0 0 0 0
6 7 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 27 2 0 0 0 0
28 8 1 0 0 0 0
13 8 1 0 0 0 0
9 27 1 0 0 0 0
14 9 2 0 0 0 0
36 9 1 0 0 0 0
10 11 2 0 0 0 0
14 10 1 0 0 0 0
62 10 1 0 0 0 0
23 13 1 0 0 0 0
20 15 1 0 0 0 0
15 16 1 0 0 0 0
17 21 2 0 0 0 0
17 26 1 0 0 0 0
18 28 2 0 0 0 0
18 19 1 0 0 0 0
62 36 1 0 0 0 0
20 64 1 0 0 0 0
64 66 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
31 29 1 0 0 0 0
29 30 2 0 0 0 0
31 33 1 6 0 0 0
33 32 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
38 37 1 0 0 0 0
36 37 1 1 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
39 40 2 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
49 51 1 1 0 0 0
52 50 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
54 56 1 1 0 0 0
57 55 1 0 0 0 0
58 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 1 0 0 0 0
61 59 1 0 0 0 0
62 63 1 6 0 0 0
64 65 1 0 0 0 0
M END
3D SDF for NP0337295 (Chlorophyll d)
Mrv2104 05262312442D
66 72 0 0 0 0 999 V2000
-1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -3.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0240 -3.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 -3.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -4.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0385 -4.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -2.0453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4400 -2.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -4.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 -4.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -4.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4414 -4.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 -4.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8701 -4.1075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5846 -4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8701 -3.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2990 -4.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0135 -4.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7279 -4.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4424 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7279 -3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1568 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8714 -4.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5857 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5856 -3.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3002 -4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8213 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 3.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
15 1 2 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
22 2 1 0 0 0 0
20 2 2 0 0 0 0
3 4 2 0 0 0 0
4 12 1 0 0 0 0
17 4 1 0 0 0 0
5 6 1 0 0 0 0
12 5 2 0 0 0 0
21 5 1 0 0 0 0
6 7 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 27 2 0 0 0 0
28 8 1 0 0 0 0
13 8 1 0 0 0 0
9 27 1 0 0 0 0
14 9 2 0 0 0 0
36 9 1 0 0 0 0
10 11 2 0 0 0 0
14 10 1 0 0 0 0
62 10 1 0 0 0 0
23 13 1 0 0 0 0
20 15 1 0 0 0 0
15 16 1 0 0 0 0
17 21 2 0 0 0 0
17 26 1 0 0 0 0
18 28 2 0 0 0 0
18 19 1 0 0 0 0
62 36 1 0 0 0 0
20 64 1 0 0 0 0
64 66 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
31 29 1 0 0 0 0
29 30 2 0 0 0 0
31 33 1 6 0 0 0
33 32 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
38 37 1 0 0 0 0
36 37 1 1 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
39 40 2 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 2 0 0 0 0
45 44 1 0 0 0 0
46 44 1 0 0 0 0
47 45 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
49 51 1 1 0 0 0
52 50 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
54 56 1 1 0 0 0
57 55 1 0 0 0 0
58 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 1 0 0 0 0
61 59 1 0 0 0 0
62 63 1 6 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337295
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(=O)C1=C2\C=C3/N=C(/C=C4\N5[Mg]N2C(\C=C2/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]2C)C2=C5C(C(=O)[C@@H]2C(=O)OC)=C4C)=C1C)C(CC)=C3C
> <INCHI_IDENTIFIER>
InChI=1/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/s2
> <INCHI_KEY>
QXWRYZIMSXOOPY-KMXYJOOKNA-M
> <FORMULA>
C54H70MgN4O6
> <MOLECULAR_WEIGHT>
895.481
> <EXACT_MASS>
894.51457769
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
107.46105216071557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (5R,8S,9S,10Z,16Z,21Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
> <JCHEM_LOGP>
11.581600000000002
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709826547402058
> <JCHEM_PKA_STRONGEST_BASIC>
4.378742070849544
> <JCHEM_POLAR_SURFACE_AREA>
122.38000000000002
> <JCHEM_REFRACTIVITY>
258.32920000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl (5R,8S,9S,10Z,16Z,21Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0337295 (Chlorophyll d)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -3.078 1.325 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.325 3.117 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 3.896 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.364 3.117 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.117 1.325 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.896 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.117 -1.325 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.364 -3.117 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.325 -3.117 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.078 -1.325 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.857 0.000 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 1.597 1.597 0.000 0.00 0.00 N+0 HETATM 13 N UNK 0 1.597 -1.597 0.000 0.00 0.00 N+0 HETATM 14 N UNK 0 -1.558 -1.597 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -3.779 2.727 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.266 3.126 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.727 3.818 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.857 -2.727 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.344 -3.126 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.688 3.818 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.857 2.727 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.558 1.597 0.000 0.00 0.00 N+0 HETATM 23 Mg UNK 0 0.000 0.000 0.000 0.00 0.00 Mg+0 HETATM 24 C UNK 0 5.344 3.126 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.433 2.037 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.126 5.305 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 -3.896 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.727 -3.818 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.329 -5.383 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.099 -6.717 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 0.399 -5.383 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.911 -6.717 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.371 -6.717 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 0.399 -8.051 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.939 -8.051 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.688 -3.818 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.688 -5.358 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.022 -6.128 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.022 -7.668 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.688 -8.438 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -5.355 -8.438 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.689 -7.668 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.023 -8.438 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.356 -7.668 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -10.690 -8.438 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.356 -6.128 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.024 -7.668 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -13.357 -8.438 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.691 -7.667 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -16.025 -8.437 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -14.691 -6.127 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -17.358 -7.667 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -18.692 -8.437 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -20.025 -7.667 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -21.359 -8.437 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -20.025 -6.127 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -22.693 -7.667 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -24.027 -8.437 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -25.360 -7.667 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -25.360 -6.127 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -26.694 -8.437 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.779 -2.727 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.266 -3.126 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.087 5.305 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 -1.998 6.394 0.000 0.00 0.00 H+0 HETATM 66 O UNK 0 -4.574 5.704 0.000 0.00 0.00 O+0 CONECT 1 22 15 11 CONECT 2 3 22 20 CONECT 3 2 4 CONECT 4 3 12 17 CONECT 5 6 12 21 CONECT 6 5 7 CONECT 7 6 13 18 CONECT 8 27 28 13 CONECT 9 27 14 36 CONECT 10 11 14 62 CONECT 11 1 10 CONECT 12 4 5 CONECT 13 7 8 23 CONECT 14 9 10 CONECT 15 1 20 16 CONECT 16 15 CONECT 17 4 21 26 CONECT 18 7 28 19 CONECT 19 18 CONECT 20 2 15 64 CONECT 21 5 17 24 CONECT 22 1 2 23 CONECT 23 13 22 CONECT 24 21 25 CONECT 25 24 CONECT 26 17 CONECT 27 8 9 31 CONECT 28 8 18 29 CONECT 29 28 31 30 CONECT 30 29 CONECT 31 27 29 33 CONECT 32 33 CONECT 33 31 32 34 CONECT 34 33 35 CONECT 35 34 CONECT 36 9 62 37 CONECT 37 38 36 CONECT 38 37 39 CONECT 39 38 41 40 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 47 CONECT 46 44 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 52 CONECT 51 49 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 57 CONECT 56 54 CONECT 57 55 58 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 10 36 63 CONECT 63 62 CONECT 64 20 66 65 CONECT 65 64 CONECT 66 64 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0337295 (Chlorophyll d)[H]C(=O)C1=C2\C=C3/N=C(/C=C4\N5[Mg]N2C(\C=C2/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]2C)C2=C5C(C(=O)[C@@H]2C(=O)OC)=C4C)=C1C)C(CC)=C3C INCHI for NP0337295 (Chlorophyll d)InChI=1/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/s2 3D Structure for NP0337295 (Chlorophyll d) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H70MgN4O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 895.4810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 894.51458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (5R,8S,9S,10Z,16Z,21Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (5R,8S,9S,10Z,16Z,21Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(=O)C1=C2\C=C3/N=C(/C=C4\N5[Mg]N2C(\C=C2/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]2C)C2=C5C(C(=O)[C@@H]2C(=O)OC)=C4C)=C1C)C(CC)=C3C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QXWRYZIMSXOOPY-KMXYJOOKNA-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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
