Showing NP-Card for Theonegramide (NP0017639)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:18:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017639 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theonegramide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theonegramide is found in Candidatus Entotheonella sp. and Theonella swinhoei. Based on a literature review very few articles have been published on Theonegramide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017639 (Theonegramide)
Mrv1652307042107263D
215221 0 0 0 0 999 V2000
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56167 1 1 0 0 0
57168 1 0 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
59171 1 0 0 0 0
62172 1 1 0 0 0
63173 1 6 0 0 0
64174 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
66177 1 0 0 0 0
67178 1 0 0 0 0
70179 1 0 0 0 0
71180 1 0 0 0 0
72181 1 0 0 0 0
75182 1 6 0 0 0
76183 1 1 0 0 0
77184 1 0 0 0 0
79185 1 0 0 0 0
79186 1 0 0 0 0
81187 1 0 0 0 0
84188 1 6 0 0 0
85189 1 0 0 0 0
85190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
89193 1 0 0 0 0
94194 1 0 0 0 0
95195 1 6 0 0 0
96196 1 6 0 0 0
97197 1 0 0 0 0
97198 1 0 0 0 0
97199 1 0 0 0 0
98200 1 0 0 0 0
101201 1 0 0 0 0
102202 1 6 0 0 0
103203 1 0 0 0 0
103204 1 0 0 0 0
104205 1 0 0 0 0
107206 1 0 0 0 0
108207 1 6 0 0 0
109208 1 0 0 0 0
109209 1 0 0 0 0
111210 1 0 0 0 0
112211 1 0 0 0 0
113212 1 0 0 0 0
114213 1 0 0 0 0
115214 1 0 0 0 0
118215 1 0 0 0 0
M CHG 2 27 1 52 -1
M END
3D MOL for NP0017639 (Theonegramide)
RDKit 3D
215221 0 0 0 0 0 0 0 0999 V2000
-10.1417 3.8829 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0224 4.4937 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1471 5.7907 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2824 6.4796 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5153 7.7635 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5459 8.4078 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7760 9.6430 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9972 10.2464 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9895 9.6194 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7416 8.3777 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 3.8731 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6842 2.5542 1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9641 2.7685 2.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2529 2.0782 1.4904 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6168 2.0488 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 2.7577 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 3.9806 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 2.2484 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 1.4837 -1.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5637 2.4971 -2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8670 0.4068 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7025 -1.5647 -3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 -4.4718 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -4.9412 -0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7696 -6.2229 -0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -6.5180 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -7.6773 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 -5.5531 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 -4.9608 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -5.0581 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4551 -3.9540 2.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8858 -4.0771 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6374 -5.0652 0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4830 -3.1623 -0.3166 O 0 0 0 0 0 1 0 0 0 0 0 0
5.9750 -2.6349 2.3284 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 -1.6218 3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -0.6606 3.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0577 -1.5540 3.3863 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2646 -1.2658 4.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8380 -0.5828 2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7142 0.7619 3.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3152 1.8890 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 2.8313 3.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4465 1.8808 0.9961 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2229 3.0725 0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6234 4.3910 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6311 2.9485 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2027 3.8020 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4939 3.6195 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2292 2.5620 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0327 2.2992 2.4070 Br 0 0 0 0 0 0 0 0 0 0 0 0
13.6903 1.6731 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3801 1.9044 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 1.5731 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9242 1.6909 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 0.6082 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 2.8725 0.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5353 3.1220 1.8944 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6312 3.5623 2.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 4.0361 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5526 5.2393 2.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 3.8490 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 2.4455 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 2.8484 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6278 2.2100 -2.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 3.8487 -1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6953 5.2732 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 5.5383 -2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 6.0742 -3.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 5.3034 -2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 3.6690 -1.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 2.5387 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 2.4306 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -4.8974 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -5.1687 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 -4.6171 0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -5.2434 0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0109 -6.6423 -0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2729 -7.2043 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 -7.4596 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 -5.3098 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -6.3764 1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4234 -4.3485 1.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 -3.7860 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6597 -4.5931 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 -3.9630 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 -3.6611 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4660 -4.6925 1.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1615 -2.5544 1.9540 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3964 -1.1917 1.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9033 -1.1434 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6301 -1.3918 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9708 -0.3362 3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6303 -0.5513 4.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9666 -1.8252 4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6239 -2.8951 4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9608 -2.6723 2.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8710 -0.2410 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2392 -0.4868 3.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 0.8699 2.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4277 4.4384 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0462 3.9652 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0169 2.7964 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0855 5.9745 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5528 8.0031 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9976 10.1575 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2041 11.2237 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9414 10.1208 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5331 7.9119 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 4.2990 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 1.8190 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7706 3.7099 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 2.9368 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 0.9748 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2984 2.4499 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 2.4228 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 0.9502 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 1.9816 -3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 3.0763 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 3.6397 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 0.3844 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 1.6777 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 0.5307 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 0.8371 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -1.7728 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 -4.2598 -4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6435 -6.1334 -5.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -5.3448 -7.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8000 -1.9502 -5.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 -2.3975 -5.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -1.0546 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2970 -6.9510 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -6.0959 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 -4.7599 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 -3.9561 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -5.5751 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3834 -5.1722 3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 -6.0212 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3762 -4.1329 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -2.3956 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5073 -2.5637 3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0108 -1.7977 5.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9044 -0.9298 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5126 -0.7010 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1588 0.8730 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 1.0355 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2537 2.8609 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2310 5.2445 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6561 4.4903 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3531 4.6135 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 4.6190 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9326 4.2959 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2742 0.8461 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0108 1.1813 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5350 1.1293 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 3.7931 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 2.1445 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 3.3955 3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3712 6.1587 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 5.2670 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 1.6002 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 3.8429 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 5.5282 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 5.9429 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 7.0163 -4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 5.5606 -4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 4.6068 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -3.8083 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0730 0.8495 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
30 40 1 0
29 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
49 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
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66 67 1 0
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68 69 1 0
68 70 1 0
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62 72 1 0
72 73 1 0
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76 78 1 0
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75 81 1 0
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82 84 1 0
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84 89 1 0
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42 92 1 0
92 93 2 0
92 94 1 0
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95 96 1 0
96 97 1 0
96 98 1 0
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99100 2 0
99101 1 0
101102 1 0
102103 1 0
103104 1 0
102105 1 0
105106 2 0
105107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 2 0
111112 1 0
112113 2 0
113114 1 0
114115 2 0
108116 1 0
116117 2 0
116118 1 0
10 5 1 0
118 14 1 0
90 25 1 0
115110 1 0
40 27 2 0
71 65 1 0
38 31 1 0
1119 1 0
1120 1 0
1121 1 0
3122 1 0
4123 1 0
6124 1 0
7125 1 0
8126 1 0
9127 1 0
10128 1 0
11129 1 0
12130 1 6
13131 1 0
14132 1 1
15133 1 0
15134 1 0
18135 1 0
19136 1 6
20137 1 0
20138 1 0
21139 1 0
24140 1 0
25141 1 6
26142 1 0
26143 1 0
28144 1 0
31145 1 6
33146 1 0
33147 1 0
34148 1 6
35149 1 0
36150 1 6
37151 1 0
38152 1 1
39153 1 0
40154 1 0
41155 1 0
41156 1 0
42157 1 1
43158 1 0
46159 1 0
46160 1 0
47161 1 0
47162 1 0
48163 1 0
48164 1 0
49165 1 1
53166 1 0
56167 1 1
57168 1 0
58169 1 0
58170 1 0
59171 1 0
62172 1 1
63173 1 6
64174 1 0
64175 1 0
64176 1 0
66177 1 0
67178 1 0
70179 1 0
71180 1 0
72181 1 0
75182 1 6
76183 1 1
77184 1 0
79185 1 0
79186 1 0
81187 1 0
84188 1 6
85189 1 0
85190 1 0
87191 1 0
87192 1 0
89193 1 0
94194 1 0
95195 1 6
96196 1 6
97197 1 0
97198 1 0
97199 1 0
98200 1 0
101201 1 0
102202 1 6
103203 1 0
103204 1 0
104205 1 0
107206 1 0
108207 1 6
109208 1 0
109209 1 0
111210 1 0
112211 1 0
113212 1 0
114213 1 0
115214 1 0
118215 1 0
M CHG 2 27 1 52 -1
M END
3D SDF for NP0017639 (Theonegramide)
Mrv1652307042107263D
215221 0 0 0 0 999 V2000
-10.1417 3.8829 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0224 4.4937 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1471 5.7907 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2824 6.4796 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0017639
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[N+]1=C([H])N(C(=C1[H])C2([H])[H])[C@@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H])C([O-])=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1
> <INCHI_KEY>
ZRVAQRPCEDHJGM-SXZJLOFRSA-N
> <FORMULA>
C75H97BrN16O26
> <MOLECULAR_WEIGHT>
1718.591
> <EXACT_MASS>
1716.59433
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
171.0637248364344
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-10-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46lambda5-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),45-dien-46-ylium-7-carboxylate
> <ALOGPS_LOGP>
-1.13
> <JCHEM_LOGP>
-13.488974170471746
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.663635966724001
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4185560138570383
> <JCHEM_POLAR_SURFACE_AREA>
675.62
> <JCHEM_REFRACTIVITY>
420.53030000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-10-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46lambda5-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),45-dien-46-ylium-7-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017639 (Theonegramide)
RDKit 3D
215221 0 0 0 0 0 0 0 0999 V2000
-10.1417 3.8829 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0224 4.4937 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1471 5.7907 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2824 6.4796 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5153 7.7635 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5459 8.4078 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7760 9.6430 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9895 9.6194 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7416 8.3777 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 3.8731 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6842 2.5542 1.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.7142 0.7619 3.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
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13.4939 3.6195 2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2292 2.5620 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0327 2.2992 2.4070 Br 0 0 0 0 0 0 0 0 0 0 0 0
13.6903 1.6731 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3801 1.9044 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 1.5731 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.3935 4.0361 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2744 3.8490 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.6177 6.0742 -3.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 5.3034 -2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 3.6690 -1.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 2.5387 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 2.4306 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -4.8974 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1673 -4.6171 0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -5.2434 0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0109 -6.6423 -0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.4234 -4.3485 1.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3964 -1.1917 1.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9033 -1.1434 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9708 -0.3362 3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6303 -0.5513 4.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9666 -1.8252 4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8710 -0.2410 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2392 -0.4868 3.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9130 -3.8891 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0730 0.8495 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
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28 29 2 0
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102105 1 0
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108109 1 0
109110 1 0
110111 2 0
111112 1 0
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113114 1 0
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116118 1 0
10 5 1 0
118 14 1 0
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115110 1 0
40 27 2 0
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1119 1 0
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20137 1 0
20138 1 0
21139 1 0
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31145 1 6
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71180 1 0
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85189 1 0
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101201 1 0
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109208 1 0
109209 1 0
111210 1 0
112211 1 0
113212 1 0
114213 1 0
115214 1 0
118215 1 0
M CHG 2 27 1 52 -1
M END
PDB for NP0017639 (Theonegramide)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 -10.142 3.883 1.662 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.022 4.494 0.908 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.147 5.791 0.246 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.282 6.480 0.288 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.515 7.763 -0.328 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.546 8.408 -1.038 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.776 9.643 -1.624 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.997 10.246 -1.499 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.989 9.619 -0.790 0.00 0.00 C+0 HETATM 10 C UNK 0 -11.742 8.378 -0.206 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.837 3.873 0.813 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.684 2.554 1.490 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.964 2.769 2.876 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.253 2.078 1.490 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.617 2.049 0.116 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.316 2.758 0.092 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.345 3.981 0.486 0.00 0.00 O+0 HETATM 18 N UNK 0 -3.073 2.248 -0.307 0.00 0.00 N+0 HETATM 19 C UNK 0 -2.782 1.484 -1.509 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.564 2.497 -2.602 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.565 3.403 -2.363 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.690 0.524 -1.300 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.021 -0.734 -1.451 0.00 0.00 O+0 HETATM 24 N UNK 0 -0.361 0.730 -0.963 0.00 0.00 N+0 HETATM 25 C UNK 0 0.718 1.365 -1.694 0.00 0.00 C+0 HETATM 26 C UNK 0 1.867 0.407 -1.863 0.00 0.00 C+0 HETATM 27 N UNK 0 1.510 -0.995 -2.118 0.00 0.00 N+1 HETATM 28 C UNK 0 1.044 -1.931 -1.275 0.00 0.00 C+0 HETATM 29 C UNK 0 0.949 -3.090 -1.993 0.00 0.00 C+0 HETATM 30 N UNK 0 1.358 -2.844 -3.286 0.00 0.00 N+0 HETATM 31 C UNK 0 1.411 -3.778 -4.417 0.00 0.00 C+0 HETATM 32 O UNK 0 0.373 -4.704 -4.327 0.00 0.00 O+0 HETATM 33 C UNK 0 0.612 -5.729 -5.256 0.00 0.00 C+0 HETATM 34 C UNK 0 0.389 -5.143 -6.630 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.790 -5.743 -7.137 0.00 0.00 O+0 HETATM 36 C UNK 0 0.110 -3.674 -6.488 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.071 -3.442 -5.782 0.00 0.00 O+0 HETATM 38 C UNK 0 1.208 -2.971 -5.680 0.00 0.00 C+0 HETATM 39 O UNK 0 2.344 -2.850 -6.450 0.00 0.00 O+0 HETATM 40 C UNK 0 1.702 -1.565 -3.365 0.00 0.00 C+0 HETATM 41 C UNK 0 0.511 -4.472 -1.545 0.00 0.00 C+0 HETATM 42 C UNK 0 1.103 -4.941 -0.251 0.00 0.00 C+0 HETATM 43 N UNK 0 1.770 -6.223 -0.365 0.00 0.00 N+0 HETATM 44 C UNK 0 2.995 -6.518 0.288 0.00 0.00 C+0 HETATM 45 O UNK 0 3.109 -7.677 0.795 0.00 0.00 O+0 HETATM 46 C UNK 0 4.113 -5.553 0.398 0.00 0.00 C+0 HETATM 47 C UNK 0 4.151 -4.961 1.805 0.00 0.00 C+0 HETATM 48 C UNK 0 5.496 -5.058 2.448 0.00 0.00 C+0 HETATM 49 C UNK 0 6.455 -3.954 2.070 0.00 0.00 C+0 HETATM 50 C UNK 0 6.886 -4.077 0.643 0.00 0.00 C+0 HETATM 51 O UNK 0 7.637 -5.065 0.372 0.00 0.00 O+0 HETATM 52 O UNK 0 6.483 -3.162 -0.317 0.00 0.00 O-1 HETATM 53 N UNK 0 5.975 -2.635 2.328 0.00 0.00 N+0 HETATM 54 C UNK 0 6.624 -1.622 3.063 0.00 0.00 C+0 HETATM 55 O UNK 0 5.883 -0.661 3.491 0.00 0.00 O+0 HETATM 56 C UNK 0 8.058 -1.554 3.386 0.00 0.00 C+0 HETATM 57 O UNK 0 8.265 -1.266 4.736 0.00 0.00 O+0 HETATM 58 C UNK 0 8.838 -0.583 2.535 0.00 0.00 C+0 HETATM 59 N UNK 0 8.714 0.762 3.070 0.00 0.00 N+0 HETATM 60 C UNK 0 9.315 1.889 2.441 0.00 0.00 C+0 HETATM 61 O UNK 0 9.702 2.831 3.149 0.00 0.00 O+0 HETATM 62 C UNK 0 9.447 1.881 0.996 0.00 0.00 C+0 HETATM 63 C UNK 0 10.223 3.072 0.421 0.00 0.00 C+0 HETATM 64 C UNK 0 9.623 4.391 0.697 0.00 0.00 C+0 HETATM 65 C UNK 0 11.631 2.949 0.905 0.00 0.00 C+0 HETATM 66 C UNK 0 12.203 3.802 1.825 0.00 0.00 C+0 HETATM 67 C UNK 0 13.494 3.619 2.271 0.00 0.00 C+0 HETATM 68 C UNK 0 14.229 2.562 1.786 0.00 0.00 C+0 HETATM 69 Br UNK 0 16.033 2.299 2.407 0.00 0.00 Br+0 HETATM 70 C UNK 0 13.690 1.673 0.853 0.00 0.00 C+0 HETATM 71 C UNK 0 12.380 1.904 0.436 0.00 0.00 C+0 HETATM 72 N UNK 0 8.260 1.573 0.230 0.00 0.00 N+0 HETATM 73 C UNK 0 6.924 1.691 0.442 0.00 0.00 C+0 HETATM 74 O UNK 0 6.255 0.608 0.700 0.00 0.00 O+0 HETATM 75 C UNK 0 5.971 2.873 0.442 0.00 0.00 C+0 HETATM 76 C UNK 0 5.535 3.122 1.894 0.00 0.00 C+0 HETATM 77 O UNK 0 6.631 3.562 2.650 0.00 0.00 O+0 HETATM 78 C UNK 0 4.394 4.036 2.012 0.00 0.00 C+0 HETATM 79 N UNK 0 4.553 5.239 2.763 0.00 0.00 N+0 HETATM 80 O UNK 0 3.274 3.849 1.503 0.00 0.00 O+0 HETATM 81 N UNK 0 4.782 2.446 -0.302 0.00 0.00 N+0 HETATM 82 C UNK 0 4.195 2.848 -1.480 0.00 0.00 C+0 HETATM 83 O UNK 0 4.628 2.210 -2.545 0.00 0.00 O+0 HETATM 84 C UNK 0 3.173 3.849 -1.805 0.00 0.00 C+0 HETATM 85 C UNK 0 3.695 5.273 -1.611 0.00 0.00 C+0 HETATM 86 C UNK 0 4.837 5.538 -2.485 0.00 0.00 C+0 HETATM 87 N UNK 0 4.618 6.074 -3.779 0.00 0.00 N+0 HETATM 88 O UNK 0 6.002 5.303 -2.119 0.00 0.00 O+0 HETATM 89 N UNK 0 1.866 3.669 -1.237 0.00 0.00 N+0 HETATM 90 C UNK 0 1.172 2.539 -0.860 0.00 0.00 C+0 HETATM 91 O UNK 0 0.841 2.431 0.383 0.00 0.00 O+0 HETATM 92 C UNK 0 0.185 -4.897 0.910 0.00 0.00 C+0 HETATM 93 O UNK 0 0.782 -5.169 2.021 0.00 0.00 O+0 HETATM 94 N UNK 0 -1.167 -4.617 0.961 0.00 0.00 N+0 HETATM 95 C UNK 0 -2.294 -5.243 0.289 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.011 -6.642 -0.172 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.273 -7.204 -0.776 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.701 -7.460 0.936 0.00 0.00 O+0 HETATM 99 C UNK 0 -3.433 -5.310 1.242 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.512 -6.376 1.951 0.00 0.00 O+0 HETATM 101 N UNK 0 -4.423 -4.348 1.458 0.00 0.00 N+0 HETATM 102 C UNK 0 -5.388 -3.786 0.548 0.00 0.00 C+0 HETATM 103 C UNK 0 -5.660 -4.593 -0.686 0.00 0.00 C+0 HETATM 104 O UNK 0 -6.625 -3.963 -1.497 0.00 0.00 O+0 HETATM 105 C UNK 0 -6.713 -3.661 1.250 0.00 0.00 C+0 HETATM 106 O UNK 0 -7.466 -4.692 1.170 0.00 0.00 O+0 HETATM 107 N UNK 0 -7.162 -2.554 1.954 0.00 0.00 N+0 HETATM 108 C UNK 0 -7.396 -1.192 1.445 0.00 0.00 C+0 HETATM 109 C UNK 0 -8.903 -1.143 1.260 0.00 0.00 C+0 HETATM 110 C UNK 0 -9.630 -1.392 2.534 0.00 0.00 C+0 HETATM 111 C UNK 0 -9.971 -0.336 3.345 0.00 0.00 C+0 HETATM 112 C UNK 0 -10.630 -0.551 4.514 0.00 0.00 C+0 HETATM 113 C UNK 0 -10.967 -1.825 4.903 0.00 0.00 C+0 HETATM 114 C UNK 0 -10.624 -2.895 4.086 0.00 0.00 C+0 HETATM 115 C UNK 0 -9.961 -2.672 2.911 0.00 0.00 C+0 HETATM 116 C UNK 0 -6.871 -0.241 2.439 0.00 0.00 C+0 HETATM 117 O UNK 0 -7.239 -0.487 3.653 0.00 0.00 O+0 HETATM 118 N UNK 0 -6.040 0.870 2.248 0.00 0.00 N+0 HETATM 119 H UNK 0 -10.428 4.438 2.576 0.00 0.00 H+0 HETATM 120 H UNK 0 -11.046 3.965 0.985 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.017 2.796 1.800 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.326 6.228 -0.298 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.085 5.974 0.864 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.553 8.003 -1.188 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.998 10.158 -2.195 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.204 11.224 -1.956 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.941 10.121 -0.704 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.533 7.912 0.339 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.021 4.299 0.269 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.386 1.819 1.076 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.771 3.710 3.079 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.698 2.937 2.018 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.416 0.975 -0.108 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.298 2.450 -0.673 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.222 2.423 0.311 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.755 0.950 -1.728 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.435 1.982 -3.604 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.511 3.076 -2.735 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.029 3.640 -3.160 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.010 0.384 0.006 0.00 0.00 H+0 HETATM 141 H UNK 0 0.429 1.678 -2.719 0.00 0.00 H+0 HETATM 142 H UNK 0 2.672 0.531 -1.091 0.00 0.00 H+0 HETATM 143 H UNK 0 2.416 0.837 -2.763 0.00 0.00 H+0 HETATM 144 H UNK 0 0.752 -1.773 -0.169 0.00 0.00 H+0 HETATM 145 H UNK 0 2.416 -4.260 -4.420 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.064 -6.588 -5.084 0.00 0.00 H+0 HETATM 147 H UNK 0 1.644 -6.133 -5.143 0.00 0.00 H+0 HETATM 148 H UNK 0 1.229 -5.345 -7.324 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.441 -5.086 -7.425 0.00 0.00 H+0 HETATM 150 H UNK 0 0.038 -3.145 -7.463 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.561 -4.264 -5.559 0.00 0.00 H+0 HETATM 152 H UNK 0 0.800 -1.950 -5.479 0.00 0.00 H+0 HETATM 153 H UNK 0 3.063 -2.397 -5.988 0.00 0.00 H+0 HETATM 154 H UNK 0 2.083 -1.055 -4.272 0.00 0.00 H+0 HETATM 155 H UNK 0 0.911 -5.259 -2.277 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.570 -4.597 -1.659 0.00 0.00 H+0 HETATM 157 H UNK 0 1.971 -4.215 -0.082 0.00 0.00 H+0 HETATM 158 H UNK 0 1.297 -6.951 -0.963 0.00 0.00 H+0 HETATM 159 H UNK 0 5.075 -6.096 0.195 0.00 0.00 H+0 HETATM 160 H UNK 0 3.994 -4.760 -0.359 0.00 0.00 H+0 HETATM 161 H UNK 0 3.720 -3.956 1.778 0.00 0.00 H+0 HETATM 162 H UNK 0 3.457 -5.575 2.451 0.00 0.00 H+0 HETATM 163 H UNK 0 5.383 -5.172 3.526 0.00 0.00 H+0 HETATM 164 H UNK 0 5.952 -6.021 2.087 0.00 0.00 H+0 HETATM 165 H UNK 0 7.376 -4.133 2.676 0.00 0.00 H+0 HETATM 166 H UNK 0 5.020 -2.396 1.915 0.00 0.00 H+0 HETATM 167 H UNK 0 8.507 -2.564 3.228 0.00 0.00 H+0 HETATM 168 H UNK 0 9.011 -1.798 5.129 0.00 0.00 H+0 HETATM 169 H UNK 0 9.904 -0.930 2.572 0.00 0.00 H+0 HETATM 170 H UNK 0 8.513 -0.701 1.505 0.00 0.00 H+0 HETATM 171 H UNK 0 8.159 0.873 3.950 0.00 0.00 H+0 HETATM 172 H UNK 0 10.221 1.036 0.828 0.00 0.00 H+0 HETATM 173 H UNK 0 10.254 2.861 -0.666 0.00 0.00 H+0 HETATM 174 H UNK 0 10.231 5.245 0.307 0.00 0.00 H+0 HETATM 175 H UNK 0 8.656 4.490 0.124 0.00 0.00 H+0 HETATM 176 H UNK 0 9.353 4.614 1.743 0.00 0.00 H+0 HETATM 177 H UNK 0 11.578 4.619 2.173 0.00 0.00 H+0 HETATM 178 H UNK 0 13.933 4.296 2.997 0.00 0.00 H+0 HETATM 179 H UNK 0 14.274 0.846 0.479 0.00 0.00 H+0 HETATM 180 H UNK 0 12.011 1.181 -0.288 0.00 0.00 H+0 HETATM 181 H UNK 0 8.535 1.129 -0.739 0.00 0.00 H+0 HETATM 182 H UNK 0 6.393 3.793 0.103 0.00 0.00 H+0 HETATM 183 H UNK 0 5.257 2.144 2.378 0.00 0.00 H+0 HETATM 184 H UNK 0 6.404 3.396 3.605 0.00 0.00 H+0 HETATM 185 H UNK 0 4.371 6.159 2.293 0.00 0.00 H+0 HETATM 186 H UNK 0 4.841 5.267 3.757 0.00 0.00 H+0 HETATM 187 H UNK 0 4.334 1.600 0.223 0.00 0.00 H+0 HETATM 188 H UNK 0 2.950 3.843 -2.937 0.00 0.00 H+0 HETATM 189 H UNK 0 3.864 5.528 -0.557 0.00 0.00 H+0 HETATM 190 H UNK 0 2.847 5.943 -1.937 0.00 0.00 H+0 HETATM 191 H UNK 0 4.994 7.016 -4.005 0.00 0.00 H+0 HETATM 192 H UNK 0 4.086 5.561 -4.522 0.00 0.00 H+0 HETATM 193 H UNK 0 1.336 4.607 -1.064 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.470 -3.808 1.596 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.605 -4.607 -0.558 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.237 -6.732 -0.954 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.151 -7.005 -0.173 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.128 -8.327 -0.800 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.376 -6.900 -1.842 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.732 -7.444 1.088 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.519 -3.938 2.461 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.121 -2.716 0.289 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.781 -4.770 -1.291 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.144 -5.545 -0.339 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.510 -4.348 -1.366 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.384 -2.657 2.995 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.901 -1.129 0.471 0.00 0.00 H+0 HETATM 208 H UNK 0 -9.123 -2.015 0.565 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.298 -0.265 0.784 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.707 0.693 3.043 0.00 0.00 H+0 HETATM 211 H UNK 0 -10.881 0.317 5.128 0.00 0.00 H+0 HETATM 212 H UNK 0 -11.496 -1.949 5.846 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.913 -3.889 4.441 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.695 -3.489 2.273 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.073 0.850 2.743 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 11 CONECT 3 2 4 122 CONECT 4 3 5 123 CONECT 5 4 6 10 CONECT 6 5 7 124 CONECT 7 6 8 125 CONECT 8 7 9 126 CONECT 9 8 10 127 CONECT 10 9 5 128 CONECT 11 2 12 129 CONECT 12 11 13 14 130 CONECT 13 12 131 CONECT 14 12 15 118 132 CONECT 15 14 16 133 134 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 135 CONECT 19 18 20 22 136 CONECT 20 19 21 137 138 CONECT 21 20 139 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 140 CONECT 25 24 26 90 141 CONECT 26 25 27 142 143 CONECT 27 26 28 40 CONECT 28 27 29 144 CONECT 29 28 30 41 CONECT 30 29 31 40 CONECT 31 30 32 38 145 CONECT 32 31 33 CONECT 33 32 34 146 147 CONECT 34 33 35 36 148 CONECT 35 34 149 CONECT 36 34 37 38 150 CONECT 37 36 151 CONECT 38 36 39 31 152 CONECT 39 38 153 CONECT 40 30 27 154 CONECT 41 29 42 155 156 CONECT 42 41 43 92 157 CONECT 43 42 44 158 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 159 160 CONECT 47 46 48 161 162 CONECT 48 47 49 163 164 CONECT 49 48 50 53 165 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 49 54 166 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 167 CONECT 57 56 168 CONECT 58 56 59 169 170 CONECT 59 58 60 171 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 72 172 CONECT 63 62 64 65 173 CONECT 64 63 174 175 176 CONECT 65 63 66 71 CONECT 66 65 67 177 CONECT 67 66 68 178 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 179 CONECT 71 70 65 180 CONECT 72 62 73 181 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 81 182 CONECT 76 75 77 78 183 CONECT 77 76 184 CONECT 78 76 79 80 CONECT 79 78 185 186 CONECT 80 78 CONECT 81 75 82 187 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 89 188 CONECT 85 84 86 189 190 CONECT 86 85 87 88 CONECT 87 86 191 192 CONECT 88 86 CONECT 89 84 90 193 CONECT 90 89 91 25 CONECT 91 90 CONECT 92 42 93 94 CONECT 93 92 CONECT 94 92 95 194 CONECT 95 94 96 99 195 CONECT 96 95 97 98 196 CONECT 97 96 197 198 199 CONECT 98 96 200 CONECT 99 95 100 101 CONECT 100 99 CONECT 101 99 102 201 CONECT 102 101 103 105 202 CONECT 103 102 104 203 204 CONECT 104 103 205 CONECT 105 102 106 107 CONECT 106 105 CONECT 107 105 108 206 CONECT 108 107 109 116 207 CONECT 109 108 110 208 209 CONECT 110 109 111 115 CONECT 111 110 112 210 CONECT 112 111 113 211 CONECT 113 112 114 212 CONECT 114 113 115 213 CONECT 115 114 110 214 CONECT 116 108 117 118 CONECT 117 116 CONECT 118 116 14 215 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 3 CONECT 123 4 CONECT 124 6 CONECT 125 7 CONECT 126 8 CONECT 127 9 CONECT 128 10 CONECT 129 11 CONECT 130 12 CONECT 131 13 CONECT 132 14 CONECT 133 15 CONECT 134 15 CONECT 135 18 CONECT 136 19 CONECT 137 20 CONECT 138 20 CONECT 139 21 CONECT 140 24 CONECT 141 25 CONECT 142 26 CONECT 143 26 CONECT 144 28 CONECT 145 31 CONECT 146 33 CONECT 147 33 CONECT 148 34 CONECT 149 35 CONECT 150 36 CONECT 151 37 CONECT 152 38 CONECT 153 39 CONECT 154 40 CONECT 155 41 CONECT 156 41 CONECT 157 42 CONECT 158 43 CONECT 159 46 CONECT 160 46 CONECT 161 47 CONECT 162 47 CONECT 163 48 CONECT 164 48 CONECT 165 49 CONECT 166 53 CONECT 167 56 CONECT 168 57 CONECT 169 58 CONECT 170 58 CONECT 171 59 CONECT 172 62 CONECT 173 63 CONECT 174 64 CONECT 175 64 CONECT 176 64 CONECT 177 66 CONECT 178 67 CONECT 179 70 CONECT 180 71 CONECT 181 72 CONECT 182 75 CONECT 183 76 CONECT 184 77 CONECT 185 79 CONECT 186 79 CONECT 187 81 CONECT 188 84 CONECT 189 85 CONECT 190 85 CONECT 191 87 CONECT 192 87 CONECT 193 89 CONECT 194 94 CONECT 195 95 CONECT 196 96 CONECT 197 97 CONECT 198 97 CONECT 199 97 CONECT 200 98 CONECT 201 101 CONECT 202 102 CONECT 203 103 CONECT 204 103 CONECT 205 104 CONECT 206 107 CONECT 207 108 CONECT 208 109 CONECT 209 109 CONECT 210 111 CONECT 211 112 CONECT 212 113 CONECT 213 114 CONECT 214 115 CONECT 215 118 MASTER 0 0 0 0 0 0 0 0 215 0 442 0 END SMILES for NP0017639 (Theonegramide)[H]OC([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[N+]1=C([H])N(C(=C1[H])C2([H])[H])[C@@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H])C([O-])=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H] INCHI for NP0017639 (Theonegramide)InChI=1S/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1 3D Structure for NP0017639 (Theonegramide) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H97BrN16O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1718.5910 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1716.59433 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-10-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46lambda5-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),45-dien-46-ylium-7-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-10-hydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46lambda5-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),45-dien-46-ylium-7-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)[C@@H]1NC(=O)[C@@H]2CC3=C[N+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(/C)\C=C\C1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)C1=CC=C(Br)C=C1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)=CN3[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H97BrN16O26/c1-35(17-18-38-11-6-4-7-12-38)23-51(96)44-27-56(101)81-49(31-93)68(110)86-48-30-91-29-42(92(34-91)74-62(104)60(102)53(98)33-118-74)25-46(65(107)89-58(37(3)95)72(114)87-50(32-94)69(111)84-45(64(106)83-44)24-39-13-8-5-9-14-39)80-55(100)16-10-15-43(75(116)117)82-70(112)52(97)28-79-71(113)57(36(2)40-19-21-41(76)22-20-40)88-73(115)59(61(103)63(78)105)90-66(108)47(26-54(77)99)85-67(48)109/h4-9,11-14,17-23,29,34,36-37,43-53,57-62,74,93-98,102-104H,10,15-16,24-28,30-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,99,100,101,105,106,107,108,109,110,111,112,113,114,115,116,117)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60+,61+,62-,74-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZRVAQRPCEDHJGM-SXZJLOFRSA-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 | NPA028523 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00029116 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29216703 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16137980 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
