Showing NP-Card for Pheophytin a5 (NP0071610)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 16:57:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 16:57:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0071610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pheophytin a5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pheophytin a5 is found in Ajuga taiwanensis and Cinnamomum subavenium MIQ.. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0071610 (Pheophytin a5)
Mrv1652304282218582D
64 69 0 0 1 0 999 V2000
0.2133 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 2.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 2.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8228 1.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0692 0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 1.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 -2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -2.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.7501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0157 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 -1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -0.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6807 1.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8241 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8241 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9676 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 0.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6820 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3965 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8254 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5399 0.8587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5399 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9688 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6833 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3978 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1123 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3978 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 4.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 5.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 -0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 1.6499 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
5 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
5 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 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
11 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
1 21 1 0 0 0 0
20 22 1 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
18 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 6 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
13 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 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 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
12 56 1 6 0 0 0
7 57 1 0 0 0 0
6 58 1 0 0 0 0
58 59 2 0 0 0 0
3 60 1 0 0 0 0
60 61 2 0 0 0 0
1 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
60 64 1 0 0 0 0
M END
3D MOL for NP0071610 (Pheophytin a5)
RDKit 3D
138143 0 0 0 0 0 0 0 0999 V2000
-7.1258 -6.3859 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 -5.1828 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 -4.1405 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 -4.0450 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -5.0027 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9419 -2.8856 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -2.4996 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -1.2836 -2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 -0.1170 -2.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 0.7671 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7379 1.9404 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 2.0213 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8557 1.2896 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9674 2.0335 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2222 1.7396 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8143 0.4789 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0762 -0.5596 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8251 -1.6889 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2098 -2.8615 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -3.0265 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 -2.2968 -1.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1356 -1.3503 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2591 -2.3121 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1027 -0.0296 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2741 0.7172 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6901 1.7810 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7587 3.2918 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6788 4.4590 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 3.2695 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 4.0583 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 5.0096 -2.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 3.3343 -1.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0066 3.8440 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 4.1644 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 3.9803 0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 4.4480 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.1705 -1.7989 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7832 -0.6638 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 -1.3838 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 -0.5239 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -0.1709 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -0.1304 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 0.6829 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5698 0.0346 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 0.5147 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 1.7972 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -0.2149 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 0.5886 2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 0.9940 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 1.7900 1.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9635 3.0541 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2367 0.8835 1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5319 1.6034 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5098 0.6249 2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8405 -0.5140 1.7876 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8358 -1.3937 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 0.0716 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8699 -0.9880 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5236 -0.2741 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9436 -1.2295 -2.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9232 -2.2514 -2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6908 -0.3717 -3.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -0.7042 -3.0346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8963 -1.6212 -3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5059 -7.1037 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 -6.7711 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3238 -4.8893 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 -4.3955 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -5.8123 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7350 -5.2471 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -3.3285 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6231 0.2843 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8289 2.4896 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9131 -3.7215 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 -1.3713 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2452 -2.5310 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2179 -1.8960 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0748 -3.2566 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8607 1.2121 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0542 0.0351 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0636 1.7819 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5848 2.8087 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7448 1.6488 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 5.3290 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8433 4.6862 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6153 4.3175 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 3.5018 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6035 3.9158 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3269 5.5092 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 4.5234 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 0.8707 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 0.0749 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -1.3339 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 -1.9292 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -2.2254 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 1.6470 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 0.8913 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -0.9178 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 1.6863 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 2.5692 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 2.2482 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -0.5118 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 -1.1385 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 1.5097 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 -0.0024 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 1.5402 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 0.0664 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5824 2.0889 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7447 2.8504 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8667 3.6950 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 3.5530 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9003 0.3657 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4868 0.0795 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8688 2.1005 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3911 2.4006 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0765 0.1951 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4640 1.1165 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9804 -1.1586 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3101 -1.8126 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1795 -2.2364 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6573 -0.7656 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4441 0.5534 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8165 0.7735 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5206 -1.7545 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9485 -1.4751 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4147 0.2614 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8552 0.4859 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1064 -1.6993 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6602 -2.4518 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4104 -3.2251 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4566 -1.8743 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9267 -0.0014 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3990 -1.0019 -4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2026 0.4812 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 0.0396 -3.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -1.6643 -4.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 -2.7088 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -1.3095 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0
25 24 1 0
24 22 2 0
22 23 1 0
22 18 1 0
18 19 2 0
19 20 1 0
20 3 2 0
3 2 1 0
2 1 2 3
3 4 1 0
4 5 1 0
4 6 2 0
6 21 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
37 63 1 0
63 64 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
14 27 1 0
27 28 1 0
27 29 2 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
16 24 1 0
17 18 1 0
21 20 1 0
63 8 1 0
32 11 1 0
29 12 1 0
26 81 1 0
26 82 1 0
26 83 1 0
25 79 1 0
25 80 1 0
23 76 1 0
23 77 1 0
23 78 1 0
19 74 1 0
2 67 1 0
1 65 1 0
1 66 1 0
5 68 1 0
5 69 1 0
5 70 1 0
21 75 1 0
7 71 1 0
37 91 1 6
38 92 1 0
38 93 1 0
39 94 1 0
39 95 1 0
43 96 1 0
43 97 1 0
44 98 1 0
46 99 1 0
46100 1 0
46101 1 0
47102 1 0
47103 1 0
48104 1 0
48105 1 0
49106 1 0
49107 1 0
50108 1 6
51109 1 0
51110 1 0
51111 1 0
52112 1 0
52113 1 0
53114 1 0
53115 1 0
54116 1 0
54117 1 0
55118 1 6
56119 1 0
56120 1 0
56121 1 0
57122 1 0
57123 1 0
58124 1 0
58125 1 0
59126 1 0
59127 1 0
60128 1 6
61129 1 0
61130 1 0
61131 1 0
62132 1 0
62133 1 0
62134 1 0
63135 1 6
64136 1 0
64137 1 0
64138 1 0
13 72 1 0
15 73 1 0
28 84 1 0
28 85 1 0
28 86 1 0
32 87 1 6
36 88 1 0
36 89 1 0
36 90 1 0
M END
3D SDF for NP0071610 (Pheophytin a5)
Mrv1652304282218582D
64 69 0 0 1 0 999 V2000
0.2133 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4283 2.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 2.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8228 1.2712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0692 0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 1.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 -2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 -1.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 -2.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.7501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0157 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 -1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -0.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9663 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6807 1.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1097 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8241 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8241 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5386 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9676 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 0.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6820 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3965 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8254 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5399 0.8587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5399 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2544 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9688 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6833 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3978 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1123 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3978 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 4.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 5.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 -0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 1.6499 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
5 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
5 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 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
11 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
1 21 1 0 0 0 0
20 22 1 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
18 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 6 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
13 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 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 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
12 56 1 6 0 0 0
7 57 1 0 0 0 0
6 58 1 0 0 0 0
58 59 2 0 0 0 0
3 60 1 0 0 0 0
60 61 2 0 0 0 0
1 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
60 64 1 0 0 0 0
M END
> <DATABASE_ID>
NP0071610
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@H]3C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33+,37-,41+,51+/m1/s1
> <INCHI_KEY>
CQIKWXUXPNUNDV-SYILEMFSSA-N
> <FORMULA>
C55H74N4O5
> <MOLECULAR_WEIGHT>
871.22
> <EXACT_MASS>
870.565921499
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
106.8520690337838
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (3S,21R,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate
> <ALOGPS_LOGP>
8.56
> <JCHEM_LOGP>
13.028045623855176
> <ALOGPS_LOGS>
-6.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.091878546562405
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6152037945587905
> <JCHEM_PKA_STRONGEST_BASIC>
6.791521923327746
> <JCHEM_POLAR_SURFACE_AREA>
127.03000000000002
> <JCHEM_REFRACTIVITY>
260.21010000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,21R,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0071610 (Pheophytin a5)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 0.398 0.458 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 1.168 1.792 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 0.138 2.936 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.799 4.825 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.983 5.810 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.304 7.316 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.835 7.477 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.462 6.070 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 3.317 5.040 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 6.351 5.409 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.335 4.225 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.842 3.904 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.003 2.373 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.596 1.747 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 6.565 2.891 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 6.934 -0.143 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.463 -0.599 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.443 -2.139 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.972 -2.596 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.084 -1.338 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.383 -0.726 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 4.005 -0.104 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 3.477 -4.054 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.901 -2.634 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 7.358 -4.105 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 7.823 -1.400 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.363 -1.420 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 10.115 -2.764 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 10.150 -0.097 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 11.690 -0.117 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.336 1.603 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.670 2.373 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.004 1.603 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 13.004 0.063 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 14.337 2.373 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 15.671 1.603 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.005 2.373 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 18.338 1.603 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.338 0.063 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 19.672 2.373 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 21.006 1.603 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.339 2.373 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 23.673 1.603 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 23.673 0.063 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 25.007 2.373 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 26.340 1.603 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.674 2.373 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 29.008 1.603 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 29.008 0.063 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 30.342 2.373 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 31.675 1.603 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.009 2.373 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 34.343 1.603 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.676 2.373 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.343 0.063 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.986 4.935 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.605 8.811 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.273 8.461 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.749 9.925 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.269 2.310 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.108 0.778 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.253 -0.252 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.932 -1.759 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.603 3.080 0.000 0.00 0.00 C+0 CONECT 1 2 21 61 CONECT 2 1 3 CONECT 3 2 4 60 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 7 58 CONECT 7 6 8 57 CONECT 8 7 9 10 CONECT 9 8 5 CONECT 10 8 11 CONECT 11 10 12 15 CONECT 12 11 13 56 CONECT 13 12 14 31 CONECT 14 13 15 16 CONECT 15 14 11 CONECT 16 14 17 26 CONECT 17 16 18 22 CONECT 18 17 19 24 CONECT 19 18 20 23 CONECT 20 19 21 22 CONECT 21 20 1 CONECT 22 20 17 CONECT 23 19 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 16 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 CONECT 31 13 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 12 CONECT 57 7 CONECT 58 6 59 CONECT 59 58 CONECT 60 3 61 64 CONECT 61 60 1 62 CONECT 62 61 63 CONECT 63 62 CONECT 64 60 MASTER 0 0 0 0 0 0 0 0 64 0 138 0 END SMILES for NP0071610 (Pheophytin a5)CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@H]3C(=O)OC INCHI for NP0071610 (Pheophytin a5)InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33+,37-,41+,51+/m1/s1 3D Structure for NP0071610 (Pheophytin a5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H74N4O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.56592 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (3S,21R,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (3S,21R,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@H]3C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33+,37-,41+,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CQIKWXUXPNUNDV-SYILEMFSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||