Showing NP-Card for WF11899B (NP0022585)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:45:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022585 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WF11899B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WF11899B is found in Coleophoma and Coleophoma empetri. Based on a literature review very few articles have been published on N-{5,8,11,17,20,21,23,25-octahydroxy-3-[1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-6-{1-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]ethyl}-15-(1-hydroxyethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,22-tetraen-18-yl}hexadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022585 (WF11899B)
Mrv1652307042108093D
162165 0 0 0 0 999 V2000
16.8394 -2.4940 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6304 -1.5412 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1090 -0.1263 0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1416 0.9381 0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9620 1.1486 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9291 0.0873 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3366 -0.2875 0.7086 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3327 -1.3742 0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1959 -0.9480 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1768 -2.0568 -0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9988 -1.8519 -1.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1813 -0.6445 -0.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6971 -0.4634 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9028 -1.4938 1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6247 -1.9657 0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5681 -0.9381 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 0.1673 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -1.2295 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -0.4192 0.4878 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3655 0.8480 1.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2280 1.8422 1.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7637 3.0893 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 2.0468 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6312 2.0822 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 3.2685 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 3.4822 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.0671 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 3.0950 0.8655 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8850 3.5396 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8464 2.5773 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 4.7802 2.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7535 5.9274 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 5.1510 1.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6848 3.8249 0.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 3.3475 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 4.1215 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 1.9721 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8430 1.9667 1.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7460 2.0732 2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 3.2149 2.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1227 3.2548 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9272 4.3641 3.8555 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7940 2.3560 4.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5776 1.8026 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6811 1.4570 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2652 2.2667 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1735 0.2079 -2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2311 -0.3501 -3.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7491 0.6585 -4.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 -1.0392 -2.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1901 -2.2257 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0932 -3.4751 -2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -4.6292 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 -4.5005 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7171 -5.6603 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -3.2466 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9139 -3.1362 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3610 -3.2022 2.5557 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.2186 -2.0090 2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0662 -3.1951 4.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2425 -4.5771 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1258 -2.1451 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5512 -0.6913 -1.5336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 -1.7398 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 -2.8886 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 -1.7507 -2.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3309 -1.2486 -3.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7089 0.0878 -3.8331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4584 0.1086 -4.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 0.4010 -2.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4399 -0.9181 -1.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -1.3449 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 -0.6602 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -2.4289 -0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9852 -2.8851 -1.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3697 -4.1276 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -2.2561 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 -1.1670 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.7211 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4105 -3.4995 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4204 -2.4590 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4309 -2.1113 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2274 -1.7885 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9570 -1.8035 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8988 -0.0577 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6876 0.0547 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7272 1.9258 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8660 0.9135 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3496 1.2933 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4539 2.1303 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0382 0.6245 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1125 -0.7500 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8041 0.5943 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1362 -0.5305 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8249 -1.5766 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 -2.3184 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7375 0.0021 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5794 -0.7869 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7160 -3.0302 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8204 -2.2227 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -1.8466 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3247 -2.7484 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -0.5089 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8531 0.2420 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1945 0.5566 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6287 -0.3008 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 -2.3721 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 -1.0804 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -2.8002 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 -2.4826 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -2.2151 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -0.0838 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 1.3785 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 0.6550 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 1.6035 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 3.1868 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9940 1.1695 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 1.8196 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 4.1405 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 2.0041 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 3.8944 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 1.6825 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 4.5295 3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 6.1927 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 5.5966 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 6.8468 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 5.7334 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 5.7128 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 1.2844 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 1.0377 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 1.1935 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5899 3.2571 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 4.0772 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7610 4.6540 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6522 4.8847 4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5338 1.9599 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3804 0.5923 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7931 -1.0751 -4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6591 0.8772 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1444 -3.5291 -3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8654 -5.5951 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6667 -5.6561 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8197 -5.4019 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1980 -1.1708 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6658 -1.9059 -4.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7016 1.0521 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4393 0.9491 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 -3.3463 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0577 -2.1693 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1816 -0.9699 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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4 5 1 0 0 0 0
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6 7 1 0 0 0 0
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10 11 1 0 0 0 0
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15 16 1 0 0 0 0
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19 20 1 0 0 0 0
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56 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 2 0 0 0 0
58 60 2 0 0 0 0
58 61 1 0 0 0 0
56 62 2 0 0 0 0
47 63 1 0 0 0 0
63 64 1 0 0 0 0
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71 72 1 0 0 0 0
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78 79 1 0 0 0 0
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79 19 1 0 0 0 0
34 28 1 0 0 0 0
62 51 1 0 0 0 0
71 66 1 0 0 0 0
1 81 1 0 0 0 0
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2 84 1 0 0 0 0
2 85 1 0 0 0 0
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78162 1 0 0 0 0
M END
3D MOL for NP0022585 (WF11899B)
RDKit 3D
162165 0 0 0 0 0 0 0 0999 V2000
16.8394 -2.4940 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6304 -1.5412 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1090 -0.1263 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1416 0.9381 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 1.1486 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9291 0.0873 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3366 -0.2875 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3327 -1.3742 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1959 -0.9480 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1768 -2.0568 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 -1.8519 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 -0.6445 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 -0.4634 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 -1.4938 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 -1.9657 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 -0.9381 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 0.1673 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -1.2295 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -0.4192 0.4878 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3655 0.8480 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 1.8422 1.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7637 3.0893 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 2.0468 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6312 2.0822 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 3.2685 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 3.4822 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.0671 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 3.0950 0.8655 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8850 3.5396 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8464 2.5773 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 4.7802 2.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7535 5.9274 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 5.1510 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 3.8249 0.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 3.3475 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 4.1215 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 1.9721 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8430 1.9667 1.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7460 2.0732 2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 3.2149 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1227 3.2548 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9272 4.3641 3.8555 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6811 1.4570 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022585 (WF11899B)
Mrv1652307042108093D
162165 0 0 0 0 999 V2000
16.8394 -2.4940 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6304 -1.5412 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6793 -3.1816 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
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62 51 1 0 0 0 0
71 66 1 0 0 0 0
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2 85 1 0 0 0 0
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11102 1 0 0 0 0
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13106 1 0 0 0 0
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14108 1 0 0 0 0
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15110 1 0 0 0 0
15111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 6 0 0 0
20114 1 0 0 0 0
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28121 1 1 0 0 0
29122 1 6 0 0 0
30123 1 0 0 0 0
31124 1 1 0 0 0
32125 1 0 0 0 0
32126 1 0 0 0 0
32127 1 0 0 0 0
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33129 1 0 0 0 0
37130 1 1 0 0 0
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76158 1 0 0 0 0
76159 1 0 0 0 0
76160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022585
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(67)53-31-23-36(65)47(71)57-49(73)43-44(68)27(2)25-59(43)51(75)42(35(64)24-38(52)66)56-48(72)41(34(63)20-29-18-19-33(62)37(21-29)79-80(76,77)78)55-46(70)32-22-30(61)26-58(32)50(74)40(28(3)60)54-45(31)69/h18-19,21,27-28,30-32,34-36,40-44,47,60-65,68,71H,4-17,20,22-26H2,1-3H3,(H2,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,72)(H,57,73)(H,76,77,78)/t27-,28+,30-,31+,32+,34+,35-,36+,40+,41-,42+,43+,44+,47-/m0/s1
> <INCHI_KEY>
HPRZPZRQNZPGHW-UHFFFAOYSA-N
> <FORMULA>
C51H82N8O20S
> <MOLECULAR_WEIGHT>
1159.31
> <EXACT_MASS>
1158.536608246
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
117.96101823066404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{5-[(2R)-2-[(3R,6S,9R,11S,15R,18R,20R,21S,24R,25R,26S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
-4.3319581520522545
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.087680358230147
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1275908668700554
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7756864493927678
> <JCHEM_POLAR_SURFACE_AREA>
454.65
> <JCHEM_REFRACTIVITY>
279.47520000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2R)-2-[(3R,6S,9R,11S,15R,18R,20R,21S,24R,25R,26S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022585 (WF11899B)
RDKit 3D
162165 0 0 0 0 0 0 0 0999 V2000
16.8394 -2.4940 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6304 -1.5412 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1090 -0.1263 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1416 0.9381 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9620 1.1486 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9291 0.0873 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3366 -0.2875 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3327 -1.3742 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1959 -0.9480 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1768 -2.0568 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 -1.8519 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 -0.6445 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 -0.4634 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 -1.4938 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 -1.9657 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 -0.9381 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 0.1673 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 -1.2295 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -0.4192 0.4878 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3655 0.8480 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 1.8422 1.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7637 3.0893 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 2.0468 -0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6312 2.0822 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 3.2685 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 3.4822 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 4.0671 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 3.0950 0.8655 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8850 3.5396 2.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8464 2.5773 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 4.7802 2.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7535 5.9274 2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 5.1510 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 3.8249 0.7032 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8554 3.3475 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 4.1215 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 1.9721 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6724 3.2149 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1227 3.2548 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9272 4.3641 3.8555 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7940 2.3560 4.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5776 1.8026 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6811 1.4570 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2652 2.2667 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1735 0.2079 -2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.7491 0.6585 -4.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 -1.0392 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1901 -2.2257 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8749 -4.5005 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7171 -5.6603 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9730 -3.2466 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9139 -3.1362 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3610 -3.2022 2.5557 S 0 0 2 0 0 6 0 0 0 0 0 0
-11.2186 -2.0090 2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0662 -3.1951 4.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2425 -4.5771 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1258 -2.1451 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5512 -0.6913 -1.5336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 -1.7398 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 -2.8886 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 -1.7507 -2.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3309 -1.2486 -3.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 0.0878 -3.8331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4584 0.1086 -4.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 0.4010 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 -0.9181 -1.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 -1.3449 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 -0.6602 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -2.4289 -0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9852 -2.8851 -1.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0996 -2.0309 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 -4.1276 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -2.2561 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 -1.1670 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.7211 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4105 -3.4995 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4204 -2.4590 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4309 -2.1113 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2274 -1.7885 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9570 -1.8035 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8988 -0.0577 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6876 0.0547 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7272 1.9258 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8660 0.9135 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3496 1.2933 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4539 2.1303 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0382 0.6245 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1125 -0.7500 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8041 0.5943 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1362 -0.5305 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8249 -1.5766 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7348 -2.3184 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7375 0.0021 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5794 -0.7869 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7160 -3.0302 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8204 -2.2227 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -1.8466 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3247 -2.7484 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -0.5089 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8531 0.2420 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1945 0.5566 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6287 -0.3008 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 -2.3721 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 -1.0804 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -2.8002 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 -2.4826 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -2.2151 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -0.0838 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 1.3785 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 0.6550 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 1.6035 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 3.1868 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9940 1.1695 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 1.8196 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 4.1405 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 2.0041 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 3.8944 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 1.6825 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 4.5295 3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 6.1927 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 5.5966 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 6.8468 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 5.7334 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 5.7128 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 1.2844 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 1.0377 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 1.1935 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5899 3.2571 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 4.0772 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7610 4.6540 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6522 4.8847 4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5338 1.9599 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3804 0.5923 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7931 -1.0751 -4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6591 0.8772 -3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0072 -1.3957 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6793 -3.1816 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
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76159 1 0
76160 1 0
77161 1 0
78162 1 0
M END
PDB for NP0022585 (WF11899B)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 16.839 -2.494 -0.116 0.00 0.00 C+0 HETATM 2 C UNK 0 15.630 -1.541 0.126 0.00 0.00 C+0 HETATM 3 C UNK 0 16.109 -0.126 0.076 0.00 0.00 C+0 HETATM 4 C UNK 0 15.142 0.938 0.332 0.00 0.00 C+0 HETATM 5 C UNK 0 13.962 1.149 -0.515 0.00 0.00 C+0 HETATM 6 C UNK 0 12.929 0.087 -0.613 0.00 0.00 C+0 HETATM 7 C UNK 0 12.337 -0.288 0.709 0.00 0.00 C+0 HETATM 8 C UNK 0 11.333 -1.374 0.580 0.00 0.00 C+0 HETATM 9 C UNK 0 10.196 -0.948 -0.360 0.00 0.00 C+0 HETATM 10 C UNK 0 9.177 -2.057 -0.409 0.00 0.00 C+0 HETATM 11 C UNK 0 7.999 -1.852 -1.269 0.00 0.00 C+0 HETATM 12 C UNK 0 7.181 -0.645 -0.978 0.00 0.00 C+0 HETATM 13 C UNK 0 6.697 -0.463 0.400 0.00 0.00 C+0 HETATM 14 C UNK 0 5.903 -1.494 1.065 0.00 0.00 C+0 HETATM 15 C UNK 0 4.625 -1.966 0.521 0.00 0.00 C+0 HETATM 16 C UNK 0 3.568 -0.938 0.314 0.00 0.00 C+0 HETATM 17 O UNK 0 3.927 0.167 -0.134 0.00 0.00 O+0 HETATM 18 N UNK 0 2.238 -1.230 0.623 0.00 0.00 N+0 HETATM 19 C UNK 0 1.048 -0.419 0.488 0.00 0.00 C+0 HETATM 20 C UNK 0 1.365 0.848 1.304 0.00 0.00 C+0 HETATM 21 C UNK 0 0.228 1.842 1.301 0.00 0.00 C+0 HETATM 22 O UNK 0 0.764 3.089 1.706 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.384 2.047 -0.063 0.00 0.00 C+0 HETATM 24 O UNK 0 0.631 2.082 -1.047 0.00 0.00 O+0 HETATM 25 N UNK 0 -1.106 3.268 -0.211 0.00 0.00 N+0 HETATM 26 C UNK 0 -2.473 3.482 -0.217 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.021 4.067 -1.231 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.426 3.095 0.866 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.885 3.540 2.180 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.846 2.577 3.163 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.666 4.780 2.560 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.753 5.927 2.888 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.414 5.151 1.289 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.685 3.825 0.703 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.855 3.348 0.091 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.483 4.122 -0.730 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.403 1.972 0.356 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.843 1.967 1.811 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.746 2.073 2.629 0.00 0.00 O+0 HETATM 40 C UNK 0 -7.672 3.215 2.046 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.123 3.255 3.485 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.927 4.364 3.856 0.00 0.00 N+0 HETATM 43 O UNK 0 -7.794 2.356 4.276 0.00 0.00 O+0 HETATM 44 N UNK 0 -7.578 1.803 -0.461 0.00 0.00 N+0 HETATM 45 C UNK 0 -7.681 1.457 -1.813 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.265 2.267 -2.628 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.173 0.208 -2.449 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.231 -0.350 -3.325 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.749 0.659 -4.181 0.00 0.00 O+0 HETATM 50 C UNK 0 -9.393 -1.039 -2.741 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.190 -2.226 -1.931 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.093 -3.475 -2.487 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.935 -4.629 -1.707 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.875 -4.500 -0.316 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.717 -5.660 0.431 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.973 -3.247 0.245 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.914 -3.136 1.621 0.00 0.00 O+0 HETATM 58 S UNK 0 -10.361 -3.202 2.556 0.00 0.00 S+0 HETATM 59 O UNK 0 -11.219 -2.009 2.246 0.00 0.00 O+0 HETATM 60 O UNK 0 -10.066 -3.195 4.019 0.00 0.00 O+0 HETATM 61 O UNK 0 -11.242 -4.577 2.149 0.00 0.00 O+0 HETATM 62 C UNK 0 -9.126 -2.145 -0.560 0.00 0.00 C+0 HETATM 63 N UNK 0 -6.551 -0.691 -1.534 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.659 -1.740 -1.781 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.030 -2.889 -1.323 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.362 -1.751 -2.479 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.331 -1.249 -3.854 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.709 0.088 -3.833 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.458 0.109 -4.451 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.596 0.401 -2.358 0.00 0.00 C+0 HETATM 71 N UNK 0 -3.440 -0.918 -1.738 0.00 0.00 N+0 HETATM 72 C UNK 0 -2.636 -1.345 -0.658 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.780 -0.660 0.430 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.670 -2.429 -0.560 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.985 -2.885 -1.793 0.00 0.00 C+0 HETATM 76 C UNK 0 0.100 -2.031 -2.338 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.370 -4.128 -1.455 0.00 0.00 O+0 HETATM 78 N UNK 0 -0.795 -2.256 0.552 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.084 -1.167 1.060 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.446 -0.721 2.223 0.00 0.00 O+0 HETATM 81 H UNK 0 16.410 -3.499 -0.265 0.00 0.00 H+0 HETATM 82 H UNK 0 17.420 -2.459 0.807 0.00 0.00 H+0 HETATM 83 H UNK 0 17.431 -2.111 -0.953 0.00 0.00 H+0 HETATM 84 H UNK 0 15.227 -1.789 1.114 0.00 0.00 H+0 HETATM 85 H UNK 0 14.957 -1.804 -0.717 0.00 0.00 H+0 HETATM 86 H UNK 0 16.899 -0.058 0.897 0.00 0.00 H+0 HETATM 87 H UNK 0 16.688 0.055 -0.878 0.00 0.00 H+0 HETATM 88 H UNK 0 15.727 1.926 0.298 0.00 0.00 H+0 HETATM 89 H UNK 0 14.866 0.914 1.441 0.00 0.00 H+0 HETATM 90 H UNK 0 14.350 1.293 -1.581 0.00 0.00 H+0 HETATM 91 H UNK 0 13.454 2.130 -0.321 0.00 0.00 H+0 HETATM 92 H UNK 0 12.038 0.625 -1.152 0.00 0.00 H+0 HETATM 93 H UNK 0 13.113 -0.750 -1.274 0.00 0.00 H+0 HETATM 94 H UNK 0 11.804 0.594 1.181 0.00 0.00 H+0 HETATM 95 H UNK 0 13.136 -0.531 1.462 0.00 0.00 H+0 HETATM 96 H UNK 0 10.825 -1.577 1.566 0.00 0.00 H+0 HETATM 97 H UNK 0 11.735 -2.318 0.154 0.00 0.00 H+0 HETATM 98 H UNK 0 9.738 0.002 -0.038 0.00 0.00 H+0 HETATM 99 H UNK 0 10.579 -0.787 -1.401 0.00 0.00 H+0 HETATM 100 H UNK 0 9.716 -3.030 -0.662 0.00 0.00 H+0 HETATM 101 H UNK 0 8.820 -2.223 0.645 0.00 0.00 H+0 HETATM 102 H UNK 0 8.356 -1.847 -2.343 0.00 0.00 H+0 HETATM 103 H UNK 0 7.325 -2.748 -1.199 0.00 0.00 H+0 HETATM 104 H UNK 0 6.360 -0.509 -1.751 0.00 0.00 H+0 HETATM 105 H UNK 0 7.853 0.242 -1.207 0.00 0.00 H+0 HETATM 106 H UNK 0 6.194 0.557 0.422 0.00 0.00 H+0 HETATM 107 H UNK 0 7.629 -0.301 1.046 0.00 0.00 H+0 HETATM 108 H UNK 0 6.576 -2.372 1.348 0.00 0.00 H+0 HETATM 109 H UNK 0 5.669 -1.080 2.119 0.00 0.00 H+0 HETATM 110 H UNK 0 4.211 -2.800 1.155 0.00 0.00 H+0 HETATM 111 H UNK 0 4.754 -2.483 -0.491 0.00 0.00 H+0 HETATM 112 H UNK 0 2.080 -2.215 1.031 0.00 0.00 H+0 HETATM 113 H UNK 0 0.995 -0.084 -0.539 0.00 0.00 H+0 HETATM 114 H UNK 0 2.191 1.379 0.739 0.00 0.00 H+0 HETATM 115 H UNK 0 1.699 0.655 2.313 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.554 1.603 2.038 0.00 0.00 H+0 HETATM 117 H UNK 0 0.715 3.187 2.700 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.994 1.169 -0.329 0.00 0.00 H+0 HETATM 119 H UNK 0 0.248 1.820 -1.943 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.482 4.141 -0.358 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.574 2.004 0.830 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.814 3.894 2.013 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.800 1.683 2.762 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.377 4.529 3.353 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.831 6.193 3.956 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.718 5.597 2.652 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.949 6.847 2.294 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.788 5.733 0.582 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.320 5.713 1.518 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.580 1.284 0.165 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.383 1.038 2.007 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.524 1.194 3.003 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.590 3.257 1.465 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.056 4.077 1.769 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.761 4.654 3.289 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.652 4.885 4.718 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.534 1.960 0.019 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.380 0.592 -3.177 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.793 -1.075 -4.087 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.659 0.877 -3.873 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.139 -0.324 -2.267 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.007 -1.396 -3.640 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.144 -3.529 -3.568 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.865 -5.595 -2.194 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.667 -5.656 1.437 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.820 -5.402 2.449 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.198 -1.171 -0.067 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.835 -0.521 -0.507 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.969 -2.815 -2.527 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.666 -1.906 -4.482 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.313 -1.291 -4.385 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.312 0.873 -4.358 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.182 1.054 -4.479 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.702 1.052 -2.262 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.439 0.949 -1.932 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.337 -3.346 -0.278 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.718 -3.208 -2.573 0.00 0.00 H+0 HETATM 158 H UNK 0 1.058 -2.169 -1.793 0.00 0.00 H+0 HETATM 159 H UNK 0 0.319 -2.400 -3.375 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.182 -0.970 -2.468 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.617 -4.438 -0.576 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.679 -3.182 1.135 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 86 87 CONECT 4 3 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 94 95 CONECT 8 7 9 96 97 CONECT 9 8 10 98 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 12 14 106 107 CONECT 14 13 15 108 109 CONECT 15 14 16 110 111 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 112 CONECT 19 18 20 79 113 CONECT 20 19 21 114 115 CONECT 21 20 22 23 116 CONECT 22 21 117 CONECT 23 21 24 25 118 CONECT 24 23 119 CONECT 25 23 26 120 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 34 121 CONECT 29 28 30 31 122 CONECT 30 29 123 CONECT 31 29 32 33 124 CONECT 32 31 125 126 127 CONECT 33 31 34 128 129 CONECT 34 33 35 28 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 44 130 CONECT 38 37 39 40 131 CONECT 39 38 132 CONECT 40 38 41 133 134 CONECT 41 40 42 43 CONECT 42 41 135 136 CONECT 43 41 CONECT 44 37 45 137 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 63 138 CONECT 48 47 49 50 139 CONECT 49 48 140 CONECT 50 48 51 141 142 CONECT 51 50 52 62 CONECT 52 51 53 143 CONECT 53 52 54 144 CONECT 54 53 55 56 CONECT 55 54 145 CONECT 56 54 57 62 CONECT 57 56 58 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 146 CONECT 62 56 51 147 CONECT 63 47 64 148 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 149 CONECT 67 66 68 150 151 CONECT 68 67 69 70 152 CONECT 69 68 153 CONECT 70 68 71 154 155 CONECT 71 70 72 66 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 156 CONECT 75 74 76 77 157 CONECT 76 75 158 159 160 CONECT 77 75 161 CONECT 78 74 79 162 CONECT 79 78 80 19 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 14 CONECT 110 15 CONECT 111 15 CONECT 112 18 CONECT 113 19 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 28 CONECT 122 29 CONECT 123 30 CONECT 124 31 CONECT 125 32 CONECT 126 32 CONECT 127 32 CONECT 128 33 CONECT 129 33 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 42 CONECT 136 42 CONECT 137 44 CONECT 138 47 CONECT 139 48 CONECT 140 49 CONECT 141 50 CONECT 142 50 CONECT 143 52 CONECT 144 53 CONECT 145 55 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 66 CONECT 150 67 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 70 CONECT 156 74 CONECT 157 75 CONECT 158 76 CONECT 159 76 CONECT 160 76 CONECT 161 77 CONECT 162 78 MASTER 0 0 0 0 0 0 0 0 162 0 330 0 END SMILES for NP0022585 (WF11899B)[H]OC1=C([H])C([H])=C(C([H])=C1O[S](=O)(=O)O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])N([H])C(=O)[C@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H] INCHI for NP0022585 (WF11899B)InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(67)53-31-23-36(65)47(71)57-49(73)43-44(68)27(2)25-59(43)51(75)42(35(64)24-38(52)66)56-48(72)41(34(63)20-29-18-19-33(62)37(21-29)79-80(76,77)78)55-46(70)32-22-30(61)26-58(32)50(74)40(28(3)60)54-45(31)69/h18-19,21,27-28,30-32,34-36,40-44,47,60-65,68,71H,4-17,20,22-26H2,1-3H3,(H2,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,72)(H,57,73)(H,76,77,78)/t27-,28+,30-,31+,32+,34+,35-,36+,40+,41-,42+,43+,44+,47-/m0/s1 3D Structure for NP0022585 (WF11899B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H82N8O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1159.3100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1158.53661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {5-[(2R)-2-[(3R,6S,9R,11S,15R,18R,20R,21S,24R,25R,26S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {5-[(2R)-2-[(3R,6S,9R,11S,15R,18R,20R,21S,24R,25R,26S)-3-[(1S)-2-carbamoyl-1-hydroxyethyl]-18-hexadecanamido-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C(=O)C(NC1=O)C(C)O)C(O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)CC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(67)53-31-23-36(65)47(71)57-49(73)43-44(68)27(2)25-59(43)51(75)42(35(64)24-38(52)66)56-48(72)41(34(63)20-29-18-19-33(62)37(21-29)79-80(76,77)78)55-46(70)32-22-30(61)26-58(32)50(74)40(28(3)60)54-45(31)69/h18-19,21,27-28,30-32,34-36,40-44,47,60-65,68,71H,4-17,20,22-26H2,1-3H3,(H2,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,72)(H,57,73)(H,76,77,78) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPRZPZRQNZPGHW-UHFFFAOYSA-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 | NPA011881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 405904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 461348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
