Showing NP-Card for 4'-oxomacrophorin D (NP0003863)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:25:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4'-oxomacrophorin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4'-oxomacrophorin D is found in Penicillium and Penicillium gladioli. 4'-oxomacrophorin D was first documented in 2001 (PMID: 11575965). Based on a literature review very few articles have been published on 5-{[(1S,6R)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003863 (4'-oxomacrophorin D)
Mrv1652306242117503D
74 77 0 0 0 0 999 V2000
-1.9495 -3.4535 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -2.4130 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -2.5590 1.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5464 -2.0157 1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5253 -0.9411 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7725 -0.1400 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -1.1249 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 0.7298 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 0.6780 -1.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5393 0.7229 -1.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3931 0.9362 -0.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2265 -0.1300 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9368 0.4429 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -1.0287 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7675 -0.6800 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1758 0.6292 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7267 1.8427 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 1.4544 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6935 2.0974 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 2.5578 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.2546 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 3.1730 -0.9576 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5502 2.8105 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 1.5690 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.8111 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.1540 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7797 -0.2189 0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7080 -1.2734 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.3287 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 -0.6097 1.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1107 0.2270 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 1.2049 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1705 -0.1048 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.5482 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 0.6608 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.1695 -2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.3796 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.4577 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.0637 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -3.6186 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.6547 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -2.8884 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.4893 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -0.5387 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -1.6466 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.7983 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 0.2399 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.6233 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1021 1.1757 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 1.6970 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 0.1855 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -0.1873 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 1.5947 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.8843 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.9532 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 0.2222 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 0.1424 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.5521 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -1.1067 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.4531 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.8604 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 1.0867 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 4.2275 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 3.1809 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 1.8688 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 1.2623 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.1146 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 -2.2447 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.3810 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0566 -0.8297 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -0.5475 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 -1.7073 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1545 0.1302 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 1.6278 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 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 6 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 6 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
21 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
14 2 1 0 0 0 0
18 16 1 0 0 0 0
12 5 1 0 0 0 0
35 16 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
5 43 1 6 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 6 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
18 62 1 1 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
M END
3D MOL for NP0003863 (4'-oxomacrophorin D)
RDKit 3D
74 77 0 0 0 0 0 0 0 0999 V2000
-1.9495 -3.4535 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -2.4130 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -2.5590 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 -2.0157 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -0.9411 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7725 -0.1400 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -1.1249 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 0.7298 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 0.6780 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 0.7229 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 0.9362 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -0.1300 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9368 0.4429 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -1.0287 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7675 -0.6800 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 0.6292 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7267 1.8427 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 1.4544 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6935 2.0974 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 2.5578 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.2546 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 3.1730 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 2.8105 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 1.5690 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.8111 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.1540 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 -0.2189 0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7080 -1.2734 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.3287 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 -0.6097 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1107 0.2270 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 1.2049 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1705 -0.1048 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.5482 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 0.6608 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.1695 -2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.3796 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.4577 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.0637 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -3.6186 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.6547 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -2.8884 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.4893 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -0.5387 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -1.6466 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.7983 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 0.2399 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.6233 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1021 1.1757 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 1.6970 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 0.1855 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -0.1873 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 1.5947 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.8843 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.9532 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 0.2222 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 0.1424 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.5521 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -1.1067 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.4531 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.8604 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 1.0867 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 4.2275 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 3.1809 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 1.8688 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 1.2623 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.1146 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 -2.2447 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.3810 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0566 -0.8297 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -0.5475 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 -1.7073 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1545 0.1302 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 1.6278 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 6
6 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
16 15 1 1
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 6
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
21 34 2 0
34 35 1 0
35 36 2 0
14 2 1 0
18 16 1 0
12 5 1 0
35 16 1 0
1 37 1 0
1 38 1 0
3 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 6
7 44 1 0
7 45 1 0
7 46 1 0
8 47 1 0
8 48 1 0
8 49 1 0
9 50 1 0
9 51 1 0
10 52 1 0
10 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 6
15 60 1 0
15 61 1 0
18 62 1 1
22 63 1 0
22 64 1 0
26 65 1 0
26 66 1 0
28 67 1 0
28 68 1 0
28 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
33 73 1 0
34 74 1 0
M END
3D SDF for NP0003863 (4'-oxomacrophorin D)
Mrv1652306242117503D
74 77 0 0 0 0 999 V2000
-1.9495 -3.4535 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -2.4130 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -2.5590 1.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5464 -2.0157 1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5253 -0.9411 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7725 -0.1400 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -1.1249 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 0.7298 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 0.6780 -1.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5393 0.7229 -1.8965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3931 0.9362 -0.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2265 -0.1300 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9368 0.4429 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -1.0287 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7675 -0.6800 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1758 0.6292 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7267 1.8427 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 1.4544 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6935 2.0974 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 2.5578 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.2546 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 3.1730 -0.9576 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5502 2.8105 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 1.5690 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.8111 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.1540 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7797 -0.2189 0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7080 -1.2734 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.3287 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 -0.6097 1.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1107 0.2270 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 1.2049 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1705 -0.1048 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.5482 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 0.6608 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.1695 -2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.3796 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.4577 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.0637 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -3.6186 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.6547 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -2.8884 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.4893 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -0.5387 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -1.6466 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.7983 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 0.2399 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.6233 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1021 1.1757 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 1.6970 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 0.1855 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -0.1873 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 1.5947 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.8843 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.9532 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 0.2222 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 0.1424 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.5521 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -1.1067 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.4531 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.8604 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 1.0867 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 4.2275 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 3.1809 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 1.8688 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 1.2623 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.1146 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 -2.2447 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.3810 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0566 -0.8297 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -0.5475 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 -1.7073 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1545 0.1302 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 1.6278 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 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 6 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 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 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 6 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
21 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
14 2 1 0 0 0 0
18 16 1 0 0 0 0
12 5 1 0 0 0 0
35 16 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
5 43 1 6 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 6 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
18 62 1 1 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003863
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C1=C([H])C(=O)[C@@]2(O[C@]2([H])C1=O)C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,24,34H,1,6-10,12-15H2,2-5H3,(H,30,31)/t18-,19-,24+,26-,27+,28-/m0/s1
> <INCHI_KEY>
TZHODXJMZGQSQM-DMDFLFCXSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.604
> <EXACT_MASS>
502.256668184
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
53.529359925860916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-5-{[(1S,6R)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <ALOGPS_LOGP>
3.81
> <JCHEM_LOGP>
3.8117334189999994
> <ALOGPS_LOGS>
-5.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.804500969570501
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8934820507856815
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083987734509385
> <JCHEM_POLAR_SURFACE_AREA>
130.5
> <JCHEM_REFRACTIVITY>
130.61199999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(1S,6R)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003863 (4'-oxomacrophorin D)
RDKit 3D
74 77 0 0 0 0 0 0 0 0999 V2000
-1.9495 -3.4535 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -2.4130 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -2.5590 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 -2.0157 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -0.9411 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7725 -0.1400 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9626 -1.1249 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0593 0.7298 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 0.6780 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 0.7229 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 0.9362 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -0.1300 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9368 0.4429 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1334 -1.0287 -0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7675 -0.6800 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 0.6292 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7267 1.8427 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 1.4544 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6935 2.0974 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 2.5578 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.2546 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 3.1730 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 2.8105 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 1.5690 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.8111 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.1540 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 -0.2189 0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7080 -1.2734 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.3287 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 -0.6097 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1107 0.2270 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 1.2049 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1705 -0.1048 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.5482 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 0.6608 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -0.1695 -2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.3796 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 -4.4577 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -2.0637 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -3.6186 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.6547 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -2.8884 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.4893 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -0.5387 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 -1.6466 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.7983 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 0.2399 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 1.6233 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1021 1.1757 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 1.6970 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 0.1855 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -0.1873 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 1.5947 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.8843 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 1.9532 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 0.2222 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 0.1424 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 1.5521 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -1.1067 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -1.4531 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.8604 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 1.0867 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 4.2275 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 3.1809 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 1.8688 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 1.2623 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.1146 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 -2.2447 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.3810 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0566 -0.8297 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 -0.5475 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 -1.7073 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1545 0.1302 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 1.6278 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 6
6 8 1 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 1 0
16 15 1 1
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 6
27 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
21 34 2 0
34 35 1 0
35 36 2 0
14 2 1 0
18 16 1 0
12 5 1 0
35 16 1 0
1 37 1 0
1 38 1 0
3 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 6
7 44 1 0
7 45 1 0
7 46 1 0
8 47 1 0
8 48 1 0
8 49 1 0
9 50 1 0
9 51 1 0
10 52 1 0
10 53 1 0
11 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 6
15 60 1 0
15 61 1 0
18 62 1 1
22 63 1 0
22 64 1 0
26 65 1 0
26 66 1 0
28 67 1 0
28 68 1 0
28 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
33 73 1 0
34 74 1 0
M END
PDB for NP0003863 (4'-oxomacrophorin D)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -1.950 -3.454 -0.462 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.407 -2.413 0.203 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.160 -2.559 1.448 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.546 -2.016 1.177 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.525 -0.941 0.105 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.773 -0.140 0.082 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.963 -1.125 0.025 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.059 0.730 1.249 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.875 0.678 -1.194 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.539 0.723 -1.897 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.393 0.936 -0.949 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.227 -0.130 0.110 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.937 0.443 1.444 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.133 -1.029 -0.358 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.768 -0.680 0.085 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.176 0.629 -0.296 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.727 1.843 0.090 0.00 0.00 O+0 HETATM 18 C UNK 0 0.415 1.454 0.794 0.00 0.00 C+0 HETATM 19 C UNK 0 1.694 2.097 0.524 0.00 0.00 C+0 HETATM 20 O UNK 0 2.326 2.558 1.545 0.00 0.00 O+0 HETATM 21 C UNK 0 2.299 2.255 -0.793 0.00 0.00 C+0 HETATM 22 C UNK 0 3.453 3.173 -0.958 0.00 0.00 C+0 HETATM 23 O UNK 0 4.550 2.811 -0.160 0.00 0.00 O+0 HETATM 24 C UNK 0 5.140 1.569 -0.323 0.00 0.00 C+0 HETATM 25 O UNK 0 4.652 0.811 -1.197 0.00 0.00 O+0 HETATM 26 C UNK 0 6.310 1.154 0.511 0.00 0.00 C+0 HETATM 27 C UNK 0 6.780 -0.219 0.174 0.00 0.00 C+0 HETATM 28 C UNK 0 5.708 -1.273 0.379 0.00 0.00 C+0 HETATM 29 O UNK 0 7.190 -0.329 -1.153 0.00 0.00 O+0 HETATM 30 C UNK 0 7.924 -0.610 1.070 0.00 0.00 C+0 HETATM 31 C UNK 0 9.111 0.227 0.994 0.00 0.00 C+0 HETATM 32 O UNK 0 9.310 1.205 0.256 0.00 0.00 O+0 HETATM 33 O UNK 0 10.171 -0.105 1.861 0.00 0.00 O+0 HETATM 34 C UNK 0 1.767 1.548 -1.773 0.00 0.00 C+0 HETATM 35 C UNK 0 0.645 0.661 -1.572 0.00 0.00 C+0 HETATM 36 O UNK 0 0.257 -0.170 -2.458 0.00 0.00 O+0 HETATM 37 H UNK 0 -1.388 -3.380 -1.388 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.129 -4.458 -0.086 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.685 -2.064 2.320 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.274 -3.619 1.750 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.024 -1.655 2.122 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.160 -2.888 0.862 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.465 -1.489 -0.860 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.907 -0.539 0.085 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.887 -1.647 -0.932 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.894 -1.798 0.904 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.035 0.240 2.227 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.407 1.623 1.301 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.102 1.176 1.198 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.258 1.697 -1.029 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.571 0.186 -1.899 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.429 -0.187 -2.506 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.558 1.595 -2.579 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.476 0.884 -1.611 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.398 1.953 -0.527 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.957 0.222 1.869 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.667 0.142 2.234 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.041 1.552 1.399 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.186 -1.107 -1.494 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.016 -1.453 -0.359 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.566 -0.860 1.185 0.00 0.00 H+0 HETATM 62 H UNK 0 0.264 1.087 1.850 0.00 0.00 H+0 HETATM 63 H UNK 0 3.200 4.228 -0.722 0.00 0.00 H+0 HETATM 64 H UNK 0 3.735 3.181 -2.050 0.00 0.00 H+0 HETATM 65 H UNK 0 7.131 1.869 0.319 0.00 0.00 H+0 HETATM 66 H UNK 0 6.064 1.262 1.589 0.00 0.00 H+0 HETATM 67 H UNK 0 5.169 -1.115 1.340 0.00 0.00 H+0 HETATM 68 H UNK 0 6.239 -2.245 0.488 0.00 0.00 H+0 HETATM 69 H UNK 0 5.040 -1.381 -0.487 0.00 0.00 H+0 HETATM 70 H UNK 0 8.057 -0.830 -1.228 0.00 0.00 H+0 HETATM 71 H UNK 0 7.536 -0.548 2.130 0.00 0.00 H+0 HETATM 72 H UNK 0 8.170 -1.707 0.958 0.00 0.00 H+0 HETATM 73 H UNK 0 10.155 0.130 2.838 0.00 0.00 H+0 HETATM 74 H UNK 0 2.178 1.628 -2.771 0.00 0.00 H+0 CONECT 1 2 37 38 CONECT 2 1 3 14 CONECT 3 2 4 39 40 CONECT 4 3 5 41 42 CONECT 5 4 6 12 43 CONECT 6 5 7 8 9 CONECT 7 6 44 45 46 CONECT 8 6 47 48 49 CONECT 9 6 10 50 51 CONECT 10 9 11 52 53 CONECT 11 10 12 54 55 CONECT 12 11 13 14 5 CONECT 13 12 56 57 58 CONECT 14 12 15 2 59 CONECT 15 14 16 60 61 CONECT 16 15 17 18 35 CONECT 17 16 18 CONECT 18 17 19 16 62 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 34 CONECT 22 21 23 63 64 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 65 66 CONECT 27 26 28 29 30 CONECT 28 27 67 68 69 CONECT 29 27 70 CONECT 30 27 31 71 72 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 73 CONECT 34 21 35 74 CONECT 35 34 36 16 CONECT 36 35 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 5 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 15 CONECT 61 15 CONECT 62 18 CONECT 63 22 CONECT 64 22 CONECT 65 26 CONECT 66 26 CONECT 67 28 CONECT 68 28 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 33 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0003863 (4'-oxomacrophorin D)[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C1=C([H])C(=O)[C@@]2(O[C@]2([H])C1=O)C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H] INCHI for NP0003863 (4'-oxomacrophorin D)InChI=1S/C28H38O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,24,34H,1,6-10,12-15H2,2-5H3,(H,30,31)/t18-,19-,24+,26-,27+,28-/m0/s1 3D Structure for NP0003863 (4'-oxomacrophorin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H38O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 502.6040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 502.25667 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-5-{[(1S,6R)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-5-{[(1S,6R)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)(CC(O)=O)CC(=O)OCC1=CC(=O)[C@]2(C[C@H]3C(=C)CC[C@H]4C(C)(C)CCC[C@]34C)O[C@@H]2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H38O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,24,34H,1,6-10,12-15H2,2-5H3,(H,30,31)/t18-,19-,24+,26?,27+,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZHODXJMZGQSQM-DMDFLFCXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436143 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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