Showing NP-Card for Graphiumin E (NP0014095)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:21:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Graphiumin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Graphiumin E is found in Graphium. Based on a literature review very few articles have been published on (1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0³,¹².0⁴,¹⁰.0¹⁵,²¹]Docosa-6,9,17,20-tetraen-5-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014095 (Graphiumin E)
Mrv1652307042107003D
82 86 0 0 0 0 999 V2000
7.0567 2.6750 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 1.3179 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 1.1191 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 2.3000 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -0.1861 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.1332 1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 -0.6316 -0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0173 -0.2801 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 -0.6669 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5222 -1.1190 -2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.4882 -0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0045 1.7622 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 0.0585 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.6830 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -0.9731 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -1.4274 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5366 -2.7859 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 -3.8994 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -4.0018 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -3.3888 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.2460 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -1.6110 2.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7963 -1.4704 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -3.0896 0.5771 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 -3.7725 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.4431 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.4687 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 0.5445 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 1.8603 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8098 2.4228 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 3.2972 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 3.9773 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 3.4135 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 2.5348 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 1.8021 1.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5950 2.2200 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.8124 -1.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8983 0.3534 -1.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3383 -0.2165 -2.0408 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.8649 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.4754 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -0.6738 -2.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -1.0219 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.2325 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9144 2.6633 4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 2.9426 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 3.4555 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 0.4755 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 2.9640 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 2.8759 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.9943 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2067 -1.8152 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 -1.1794 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 0.4515 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -0.0217 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -1.5328 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -1.9785 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.6469 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.9349 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.9086 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 2.5939 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8086 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -2.8960 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -4.7731 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -3.9064 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.5974 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -2.2647 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -3.0143 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -4.5873 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -4.1647 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.5070 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 3.5199 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5267 3.7552 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 2.2785 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 0.6957 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 3.1930 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.8972 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 2.0919 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -1.8645 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.6499 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -2.0719 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 -0.2819 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
11 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 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
35 36 1 0 0 0 0
30 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 16 1 0 0 0 0
44 21 1 0 0 0 0
43 23 1 0 0 0 0
38 28 1 0 0 0 0
35 29 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
2 48 1 0 0 0 0
4 49 1 0 0 0 0
4 50 1 0 0 0 0
4 51 1 0 0 0 0
7 52 1 1 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
8 55 1 0 0 0 0
9 56 1 1 0 0 0
10 57 1 0 0 0 0
11 58 1 1 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
12 61 1 0 0 0 0
16 62 1 6 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
29 71 1 1 0 0 0
31 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 1 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
44 82 1 1 0 0 0
M END
3D MOL for NP0014095 (Graphiumin E)
RDKit 3D
82 86 0 0 0 0 0 0 0 0999 V2000
7.0567 2.6750 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 1.3179 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 1.1191 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 2.3000 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -0.1861 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.1332 1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 -0.6316 -0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0173 -0.2801 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 -0.6669 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5222 -1.1190 -2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.4882 -0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0045 1.7622 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 0.0585 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.6830 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -0.9731 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -1.4274 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5366 -2.7859 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 -3.8994 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -4.0018 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -3.3888 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.2460 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -1.6110 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -1.4704 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -3.0896 0.5771 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 -3.7725 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.4431 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.4687 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 0.5445 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 1.8603 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8098 2.4228 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 3.2972 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 3.9773 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 3.4135 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 2.5348 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 1.8021 1.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5950 2.2200 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.8124 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 0.3534 -1.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3383 -0.2165 -2.0408 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.8649 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.4754 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -0.6738 -2.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -1.0219 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.2325 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9144 2.6633 4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 2.9426 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 3.4555 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 0.4755 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 2.9640 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 2.8759 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.9943 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2067 -1.8152 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 -1.1794 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 0.4515 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -0.0217 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -1.5328 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -1.9785 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.6469 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.9349 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.9086 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 2.5939 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8086 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -2.8960 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -4.7731 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -3.9064 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.5974 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -2.2647 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -3.0143 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -4.5873 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -4.1647 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.5070 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 3.5199 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5267 3.7552 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 2.2785 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 0.6957 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 3.1930 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.8972 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 2.0919 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -1.8645 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.6499 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -2.0719 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 -0.2819 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 6
24 25 1 0
23 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
30 37 1 0
37 38 1 0
38 39 1 6
39 40 1 0
38 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 16 1 0
44 21 1 0
43 23 1 0
38 28 1 0
35 29 1 0
1 45 1 0
1 46 1 0
1 47 1 0
2 48 1 0
4 49 1 0
4 50 1 0
4 51 1 0
7 52 1 1
8 53 1 0
8 54 1 0
8 55 1 0
9 56 1 1
10 57 1 0
11 58 1 1
12 59 1 0
12 60 1 0
12 61 1 0
16 62 1 6
17 63 1 0
18 64 1 0
20 65 1 0
22 66 1 0
22 67 1 0
25 68 1 0
25 69 1 0
25 70 1 0
29 71 1 1
31 72 1 0
33 73 1 0
34 74 1 0
35 75 1 1
36 76 1 0
37 77 1 0
37 78 1 0
40 79 1 0
40 80 1 0
40 81 1 0
44 82 1 1
M END
3D SDF for NP0014095 (Graphiumin E)
Mrv1652307042107003D
82 86 0 0 0 0 999 V2000
7.0567 2.6750 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 1.3179 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 1.1191 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 2.3000 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -0.1861 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.1332 1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 -0.6316 -0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0173 -0.2801 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 -0.6669 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5222 -1.1190 -2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.4882 -0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0045 1.7622 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 0.0585 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.6830 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -0.9731 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -1.4274 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5366 -2.7859 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 -3.8994 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -4.0018 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -3.3888 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.2460 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -1.6110 2.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7963 -1.4704 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -3.0896 0.5771 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 -3.7725 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.4431 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.4687 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 0.5445 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 1.8603 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8098 2.4228 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 3.2972 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 3.9773 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 3.4135 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 2.5348 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 1.8021 1.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5950 2.2200 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.8124 -1.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8983 0.3534 -1.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3383 -0.2165 -2.0408 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.8649 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.4754 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -0.6738 -2.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -1.0219 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.2325 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9144 2.6633 4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 2.9426 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 3.4555 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 0.4755 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 2.9640 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 2.8759 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.9943 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2067 -1.8152 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 -1.1794 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 0.4515 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -0.0217 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -1.5328 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -1.9785 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.6469 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.9349 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.9086 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 2.5939 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8086 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -2.8960 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -4.7731 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -3.9064 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.5974 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -2.2647 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -3.0143 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -4.5873 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -4.1647 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.5070 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 3.5199 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5267 3.7552 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 2.2785 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 0.6957 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 3.1930 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.8972 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 2.0919 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -1.8645 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.6499 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -2.0719 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 -0.2819 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
11 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 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
35 36 1 0 0 0 0
30 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 16 1 0 0 0 0
44 21 1 0 0 0 0
43 23 1 0 0 0 0
38 28 1 0 0 0 0
35 29 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
2 48 1 0 0 0 0
4 49 1 0 0 0 0
4 50 1 0 0 0 0
4 51 1 0 0 0 0
7 52 1 1 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
8 55 1 0 0 0 0
9 56 1 1 0 0 0
10 57 1 0 0 0 0
11 58 1 1 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
12 61 1 0 0 0 0
16 62 1 6 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
29 71 1 1 0 0 0
31 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 1 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
44 82 1 1 0 0 0
M END
> <DATABASE_ID>
NP0014095
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])[H])[C@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O9S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)42-22-9-11-41-15-20-13-31(44-6)28(38)32-23-19(14-40-10-8-21(23)34)12-30(32,43-5)29(39)33(31)24(20)22/h7-11,14-15,17-18,21-24,26,34,36H,12-13H2,1-6H3/b16-7+/t17-,18+,21-,22-,23-,24-,26-,30+,31+/m0/s1
> <INCHI_KEY>
DYJYWYZAWBZTMQ-UBWFRMKNSA-N
> <FORMULA>
C31H38N2O9S2
> <MOLECULAR_WEIGHT>
646.77
> <EXACT_MASS>
646.20187316
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
66.22901464165969
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (2R,3S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
2.7437619176666663
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.465144973010602
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.832810776306875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198159560030057
> <JCHEM_POLAR_SURFACE_AREA>
142.91000000000003
> <JCHEM_REFRACTIVITY>
167.0459
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (2R,3S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014095 (Graphiumin E)
RDKit 3D
82 86 0 0 0 0 0 0 0 0999 V2000
7.0567 2.6750 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 1.3179 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 1.1191 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 2.3000 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -0.1861 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.1332 1.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 -0.6316 -0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0173 -0.2801 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 -0.6669 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5222 -1.1190 -2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.4882 -0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0045 1.7622 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 0.0585 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 0.6830 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -0.9731 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -1.4274 -1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5366 -2.7859 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 -3.8994 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -4.0018 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -3.3888 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.2460 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -1.6110 2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -1.4704 0.9341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4365 -3.0896 0.5771 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 -3.7725 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.4431 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 -0.4687 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 0.5445 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 1.8603 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8098 2.4228 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 3.2972 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 3.9773 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5051 3.4135 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 2.5348 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 1.8021 1.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5950 2.2200 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.8124 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 0.3534 -1.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3383 -0.2165 -2.0408 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.8649 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -0.4754 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 -0.6738 -2.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -1.0219 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -1.2325 0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9144 2.6633 4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 2.9426 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 3.4555 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5745 0.4755 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 2.9640 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 2.8759 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.9943 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2067 -1.8152 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 -1.1794 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7013 0.4515 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -0.0217 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -1.5328 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -1.9785 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.6469 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.9349 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.9086 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 2.5939 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -0.8086 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -2.8960 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -4.7731 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -3.9064 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.5974 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -2.2647 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -3.0143 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -4.5873 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -4.1647 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 2.5070 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 3.5199 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5267 3.7552 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 2.2785 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 0.6957 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 3.1930 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 1.8972 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 2.0919 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -1.8645 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.6499 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -2.0719 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 -0.2819 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 6
24 25 1 0
23 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
30 37 1 0
37 38 1 0
38 39 1 6
39 40 1 0
38 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 16 1 0
44 21 1 0
43 23 1 0
38 28 1 0
35 29 1 0
1 45 1 0
1 46 1 0
1 47 1 0
2 48 1 0
4 49 1 0
4 50 1 0
4 51 1 0
7 52 1 1
8 53 1 0
8 54 1 0
8 55 1 0
9 56 1 1
10 57 1 0
11 58 1 1
12 59 1 0
12 60 1 0
12 61 1 0
16 62 1 6
17 63 1 0
18 64 1 0
20 65 1 0
22 66 1 0
22 67 1 0
25 68 1 0
25 69 1 0
25 70 1 0
29 71 1 1
31 72 1 0
33 73 1 0
34 74 1 0
35 75 1 1
36 76 1 0
37 77 1 0
37 78 1 0
40 79 1 0
40 80 1 0
40 81 1 0
44 82 1 1
M END
PDB for NP0014095 (Graphiumin E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.057 2.675 3.174 0.00 0.00 C+0 HETATM 2 C UNK 0 6.703 1.318 2.656 0.00 0.00 C+0 HETATM 3 C UNK 0 6.536 1.119 1.333 0.00 0.00 C+0 HETATM 4 C UNK 0 6.725 2.300 0.492 0.00 0.00 C+0 HETATM 5 C UNK 0 6.215 -0.186 0.832 0.00 0.00 C+0 HETATM 6 O UNK 0 6.114 -1.133 1.724 0.00 0.00 O+0 HETATM 7 C UNK 0 5.973 -0.632 -0.542 0.00 0.00 C+0 HETATM 8 C UNK 0 7.017 -0.280 -1.547 0.00 0.00 C+0 HETATM 9 C UNK 0 4.565 -0.667 -0.967 0.00 0.00 C+0 HETATM 10 O UNK 0 4.522 -1.119 -2.309 0.00 0.00 O+0 HETATM 11 C UNK 0 3.670 0.488 -0.763 0.00 0.00 C+0 HETATM 12 C UNK 0 4.005 1.762 -1.457 0.00 0.00 C+0 HETATM 13 C UNK 0 2.301 0.059 -1.231 0.00 0.00 C+0 HETATM 14 O UNK 0 1.786 0.683 -2.178 0.00 0.00 O+0 HETATM 15 O UNK 0 1.621 -0.973 -0.659 0.00 0.00 O+0 HETATM 16 C UNK 0 0.322 -1.427 -1.054 0.00 0.00 C+0 HETATM 17 C UNK 0 0.537 -2.786 -1.581 0.00 0.00 C+0 HETATM 18 C UNK 0 0.788 -3.899 -0.929 0.00 0.00 C+0 HETATM 19 O UNK 0 0.901 -4.002 0.479 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.085 -3.389 1.335 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.681 -2.246 1.124 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.720 -1.611 2.027 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.796 -1.470 0.934 0.00 0.00 C+0 HETATM 24 S UNK 0 -3.437 -3.090 0.577 0.00 0.00 S+0 HETATM 25 C UNK 0 -4.330 -3.773 1.980 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.812 -0.443 1.255 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.350 -0.469 2.373 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.154 0.545 0.293 0.00 0.00 N+0 HETATM 29 C UNK 0 -4.766 1.860 0.502 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.810 2.423 -0.832 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.591 3.297 -1.444 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.707 3.977 -0.879 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.505 3.414 0.139 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.155 2.535 1.016 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.958 1.802 1.344 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.595 2.220 2.662 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.675 1.812 -1.582 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.898 0.353 -1.125 0.00 0.00 C+0 HETATM 39 S UNK 0 -5.338 -0.217 -2.041 0.00 0.00 S+0 HETATM 40 C UNK 0 -5.881 -1.865 -1.566 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.682 -0.475 -1.334 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.293 -0.674 -2.502 0.00 0.00 O+0 HETATM 43 N UNK 0 -1.990 -1.022 -0.226 0.00 0.00 N+0 HETATM 44 C UNK 0 -0.595 -1.232 0.057 0.00 0.00 C+0 HETATM 45 H UNK 0 6.914 2.663 4.265 0.00 0.00 H+0 HETATM 46 H UNK 0 8.097 2.943 2.955 0.00 0.00 H+0 HETATM 47 H UNK 0 6.389 3.455 2.757 0.00 0.00 H+0 HETATM 48 H UNK 0 6.574 0.476 3.317 0.00 0.00 H+0 HETATM 49 H UNK 0 7.553 2.964 0.882 0.00 0.00 H+0 HETATM 50 H UNK 0 5.759 2.876 0.530 0.00 0.00 H+0 HETATM 51 H UNK 0 6.958 1.994 -0.535 0.00 0.00 H+0 HETATM 52 H UNK 0 6.207 -1.815 -0.434 0.00 0.00 H+0 HETATM 53 H UNK 0 7.329 -1.179 -2.189 0.00 0.00 H+0 HETATM 54 H UNK 0 6.701 0.452 -2.297 0.00 0.00 H+0 HETATM 55 H UNK 0 7.998 -0.022 -1.053 0.00 0.00 H+0 HETATM 56 H UNK 0 4.067 -1.533 -0.412 0.00 0.00 H+0 HETATM 57 H UNK 0 5.017 -1.978 -2.392 0.00 0.00 H+0 HETATM 58 H UNK 0 3.604 0.647 0.364 0.00 0.00 H+0 HETATM 59 H UNK 0 3.245 1.935 -2.269 0.00 0.00 H+0 HETATM 60 H UNK 0 5.015 1.909 -1.801 0.00 0.00 H+0 HETATM 61 H UNK 0 3.760 2.594 -0.722 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.050 -0.809 -1.911 0.00 0.00 H+0 HETATM 63 H UNK 0 0.479 -2.896 -2.693 0.00 0.00 H+0 HETATM 64 H UNK 0 0.913 -4.773 -1.522 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.362 -3.906 2.227 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.430 -0.597 2.304 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.026 -2.265 2.837 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.981 -3.014 2.490 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.004 -4.587 1.649 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.657 -4.165 2.750 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.999 2.507 1.068 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.367 3.520 -2.466 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.527 3.755 0.194 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.002 2.279 1.692 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.173 0.696 1.519 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.806 3.193 2.720 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.787 1.897 -2.667 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.700 2.092 -1.193 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.971 -1.865 -0.448 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.186 -2.650 -1.897 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.904 -2.072 -1.938 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.202 -0.282 0.609 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 CONECT 3 2 4 5 CONECT 4 3 49 50 51 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 52 CONECT 8 7 53 54 55 CONECT 9 7 10 11 56 CONECT 10 9 57 CONECT 11 9 12 13 58 CONECT 12 11 59 60 61 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 44 62 CONECT 17 16 18 63 CONECT 18 17 19 64 CONECT 19 18 20 CONECT 20 19 21 65 CONECT 21 20 22 44 CONECT 22 21 23 66 67 CONECT 23 22 24 26 43 CONECT 24 23 25 CONECT 25 24 68 69 70 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 38 CONECT 29 28 30 35 71 CONECT 30 29 31 37 CONECT 31 30 32 72 CONECT 32 31 33 CONECT 33 32 34 73 CONECT 34 33 35 74 CONECT 35 34 36 29 75 CONECT 36 35 76 CONECT 37 30 38 77 78 CONECT 38 37 39 41 28 CONECT 39 38 40 CONECT 40 39 79 80 81 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 23 CONECT 44 43 16 21 82 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 4 CONECT 50 4 CONECT 51 4 CONECT 52 7 CONECT 53 8 CONECT 54 8 CONECT 55 8 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 12 CONECT 62 16 CONECT 63 17 CONECT 64 18 CONECT 65 20 CONECT 66 22 CONECT 67 22 CONECT 68 25 CONECT 69 25 CONECT 70 25 CONECT 71 29 CONECT 72 31 CONECT 73 33 CONECT 74 34 CONECT 75 35 CONECT 76 36 CONECT 77 37 CONECT 78 37 CONECT 79 40 CONECT 80 40 CONECT 81 40 CONECT 82 44 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0014095 (Graphiumin E)[H]O[C@]([H])([C@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])O[H])C4([H])[H])[C@]12[H])C([H])([H])[H])[C@]([H])(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] INCHI for NP0014095 (Graphiumin E)InChI=1S/C31H38N2O9S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)42-22-9-11-41-15-20-13-31(44-6)28(38)32-23-19(14-40-10-8-21(23)34)12-30(32,43-5)29(39)33(31)24(20)22/h7-11,14-15,17-18,21-24,26,34,36H,12-13H2,1-6H3/b16-7+/t17-,18+,21-,22-,23-,24-,26-,30+,31+/m0/s1 3D Structure for NP0014095 (Graphiumin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C31H38N2O9S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 646.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 646.20187 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (2R,3S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.0^{3,12}.0^{4,10}.0^{15,21}]docosa-6,9,17,20-tetraen-5-yl (2R,3S,6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C(=O)[C@@]1(CC3=COC=C[C@H](OC(=O)C(C)C(O)C(C)C(=O)C(\C)=C\C)[C@H]3N1C2=O)SC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H38N2O9S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)42-22-9-11-41-15-20-13-31(44-6)28(38)32-23-19(14-40-10-8-21(23)34)12-30(32,43-5)29(39)33(31)24(20)22/h7-11,14-15,17-18,21-24,26,34,36H,12-13H2,1-6H3/b16-7+/t17?,18?,21-,22-,23-,24-,26?,30+,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYJYWYZAWBZTMQ-UBWFRMKNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA006495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 40256646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
