Showing NP-Card for 3874 H1 (NP0023893)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:55:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3874 H1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3874 H1 is found in Streptomyces and Streptomyces sp. HAG 003874. 3874 H1 was first documented in 1998 (PMID: 9917005). Based on a literature review very few articles have been published on 33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]Nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023893 (3874 H1)
Mrv1652307042108213D
164167 0 0 0 0 999 V2000
3.3868 -3.2640 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -1.8532 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8192 -1.6126 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -2.5336 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -3.8214 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -4.0646 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -3.1124 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.1320 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 -2.3059 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -3.4637 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -4.4969 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -4.4322 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -3.9253 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -2.7390 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.4981 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -1.1454 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 -1.4589 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0204 -2.7154 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -2.7351 -0.8217 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6075 -3.3708 -1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 -3.3168 -3.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8368 -1.9184 -3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7410 -4.0971 -2.6410 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9406 -5.1859 -3.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5419 -4.6593 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7857 -5.3060 -0.8568 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.2720 -3.4795 -0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4357 -2.6856 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 -1.1494 1.8701 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9570 0.2194 2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0077 1.1678 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 1.9468 3.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0530 1.1087 4.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 3.1364 2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6687 4.3068 2.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1348 5.4562 2.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 4.4179 0.8257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3171 5.4346 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7975 6.5890 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 4.7729 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3411 5.7601 -0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0281 6.6797 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 6.5545 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1679 5.6796 1.0427 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1101 4.8349 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4318 4.6237 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5308 5.5115 2.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 3.1929 1.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7326 2.2972 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6053 3.0402 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 1.6791 0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0249 0.3751 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.3185 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -0.7992 0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.1680 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7946 -1.9607 -1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9493 -2.3391 -2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0621 -1.4332 -0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4540 -0.0575 -1.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7257 0.4065 -0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0244 1.6797 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8912 -0.5003 -0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1106 -0.0056 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0668 1.1067 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 -0.7571 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4787 -0.2667 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6494 -1.0193 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7334 -2.2668 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9525 -2.9946 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6046 -2.7678 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4543 -2.0065 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 2.2304 3.9131 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3674 1.9982 3.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3512 1.7561 4.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 0.8367 2.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6228 1.3785 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 0.9460 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8643 2.3495 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -3.7448 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -3.2071 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3880 -3.6549 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0507 -4.8143 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 -4.5613 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9673 -0.5898 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2123 -0.7350 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -1.7324 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 -3.8369 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9503 -1.3032 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6765 -5.3534 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5337 -5.1618 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1326 -3.9090 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8386 -2.6013 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 -1.5340 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 -1.7750 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5997 1.6694 4.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 2.7851 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 3.3725 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7707 4.2689 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 6.2242 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 3.3936 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 4.7127 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8385 5.6809 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8453 3.9545 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8420 4.3123 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0289 7.5943 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 7.2742 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 7.1301 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 5.0805 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 6.3449 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 3.8571 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 5.2882 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 4.8705 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 5.0666 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 2.9698 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 3.1631 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.4765 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 3.4377 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 1.6381 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 2.3171 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6526 -2.9667 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -3.2843 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0171 -2.2816 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -1.5525 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9997 -1.5294 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9297 -2.1076 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 0.6623 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 0.0688 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 0.5214 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5312 1.6090 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6304 -1.4626 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1563 -0.6939 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4585 0.6888 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5329 -0.6443 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3462 -3.3232 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4673 -3.2039 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6553 -3.7374 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -2.3909 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
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70 71 2 0 0 0 0
32 72 1 0 0 0 0
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55 2 1 0 0 0 0
71 65 1 0 0 0 0
27 19 1 0 0 0 0
75 30 1 0 0 0 0
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4 84 1 0 0 0 0
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6 86 1 0 0 0 0
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75163 1 1 0 0 0
78164 1 0 0 0 0
M END
3D MOL for NP0023893 (3874 H1)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
3.3868 -3.2640 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -1.8532 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8192 -1.6126 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -2.5336 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -3.8214 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -4.0646 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -3.1124 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.1320 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 -2.3059 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -3.4637 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -4.4969 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -4.4322 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -3.9253 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -2.7390 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.4981 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -1.1454 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 -1.4589 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0204 -2.7154 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0675 -2.7351 -0.8217 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.5221 -3.3168 -3.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8368 -1.9184 -3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7410 -4.0971 -2.6410 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.5419 -4.6593 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7857 -5.3060 -0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2720 -3.4795 -0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.7456 -1.1494 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0077 1.1678 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 1.9468 3.1899 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023893 (3874 H1)
Mrv1652307042108213D
164167 0 0 0 0 999 V2000
3.3868 -3.2640 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4271 5.0805 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 6.3449 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 3.8571 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 5.2882 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 4.8705 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 5.0666 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 2.9698 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 3.1631 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.4765 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 3.4377 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 1.6381 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 2.3171 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 -0.2371 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -2.9667 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -3.2843 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0171 -2.2816 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -1.5525 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9997 -1.5294 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9297 -2.1076 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 0.6623 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5867 0.0688 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 0.5214 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5312 1.6090 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6304 -1.4626 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1563 -0.6939 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4585 0.6888 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5329 -0.6443 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3462 -3.3232 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4673 -3.2039 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6553 -3.7374 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 -2.3909 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0858 3.3228 4.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 1.7388 4.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7268 2.9349 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2489 0.8190 4.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 0.0874 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 2.2216 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
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15 16 2 0 0 0 0
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17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
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25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 2 0 0 0 0
32 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
55 2 1 0 0 0 0
71 65 1 0 0 0 0
27 19 1 0 0 0 0
75 30 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 1 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 0 0 0 0
10 90 1 0 0 0 0
11 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 6 0 0 0
19 98 1 6 0 0 0
21 99 1 6 0 0 0
22100 1 0 0 0 0
22101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 1 0 0 0
24104 1 0 0 0 0
25105 1 6 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 1 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
30112 1 1 0 0 0
33113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 6 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 1 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
41124 1 6 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 0 0 0 0
44129 1 0 0 0 0
45130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 6 0 0 0
47133 1 0 0 0 0
48134 1 0 0 0 0
48135 1 0 0 0 0
49136 1 6 0 0 0
50137 1 0 0 0 0
51138 1 0 0 0 0
51139 1 0 0 0 0
55140 1 6 0 0 0
56141 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
60149 1 1 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
73161 1 6 0 0 0
74162 1 0 0 0 0
75163 1 1 0 0 0
78164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023893
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35-,36+,37-,40+,41-,42+,43-,44-,45+,46-,48+,49-,51-,52+,53-,54+,55-,57-,58+/m1/s1
> <INCHI_KEY>
FNCPECYULVHYCJ-HZELZPILSA-N
> <FORMULA>
C58H86N2O18
> <MOLECULAR_WEIGHT>
1099.322
> <EXACT_MASS>
1098.587563937
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
118.23627911596373
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3S,5R,7S,11R,13R,17S,18R,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33S,35R,36R,37S)-33-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[(2S,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
> <ALOGPS_LOGP>
-1.83
> <JCHEM_LOGP>
-0.6649399165993175
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.830594178434032
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6724473532325783
> <JCHEM_PKA_STRONGEST_BASIC>
9.11310788292915
> <JCHEM_POLAR_SURFACE_AREA>
362.69999999999993
> <JCHEM_REFRACTIVITY>
297.99060000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,7S,11R,13R,17S,18R,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33S,35R,36R,37S)-33-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[(2S,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023893 (3874 H1)
RDKit 3D
164167 0 0 0 0 0 0 0 0999 V2000
3.3868 -3.2640 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 -1.8532 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8192 -1.6126 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -2.5336 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -3.8214 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -4.0646 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -3.1124 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.1320 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 -2.3059 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -3.4637 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -4.4969 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -4.4322 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -3.9253 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -2.7390 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.4981 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -1.1454 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 -1.4589 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0204 -2.7154 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0530 1.1087 4.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3208 4.7729 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 5.7601 -0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0281 6.6797 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 6.5545 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 5.6796 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 4.8349 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 4.6237 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5308 5.5115 2.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 3.1929 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 2.2972 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6053 3.0402 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 1.6791 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 0.3751 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.3185 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -0.7992 0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.1680 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7946 -1.9607 -1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9493 -2.3391 -2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0621 -1.4332 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4540 -0.0575 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7257 0.4065 -0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0244 1.6797 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8912 -0.5003 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1106 -0.0056 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0668 1.1067 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3534 -0.7571 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4787 -0.2667 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6494 -1.0193 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7334 -2.2668 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9525 -2.9946 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6046 -2.7678 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4543 -2.0065 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 2.2304 3.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 1.9982 3.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3512 1.7561 4.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 0.8367 2.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6228 1.3785 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 0.9460 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8643 2.3495 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -3.7448 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -3.2071 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -3.9209 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 -1.3691 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 -0.5701 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 -2.2731 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 -4.7086 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -5.1281 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7018 -1.1764 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -1.4172 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -3.6549 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -5.4814 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4086 -1.7324 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 -3.8369 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9503 -1.3032 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3102 -2.0467 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6270 -1.5078 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5337 -5.1618 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1326 -3.9090 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0372 7.2742 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 7.1301 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 5.0805 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023893 (3874 H1)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 3.387 -3.264 -0.650 0.00 0.00 C+0 HETATM 2 C UNK 0 3.249 -1.853 -1.097 0.00 0.00 C+0 HETATM 3 C UNK 0 2.819 -1.613 -2.467 0.00 0.00 C+0 HETATM 4 C UNK 0 2.741 -2.534 -3.406 0.00 0.00 C+0 HETATM 5 C UNK 0 2.157 -3.821 -3.146 0.00 0.00 C+0 HETATM 6 C UNK 0 0.892 -4.065 -2.843 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.192 -3.112 -2.828 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.377 -2.132 -1.956 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.170 -2.306 -0.526 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.295 -3.464 0.066 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.202 -4.497 -0.321 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.531 -4.432 -0.232 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.242 -3.925 0.930 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.045 -2.739 1.472 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.121 -1.498 0.729 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.186 -1.145 0.034 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.580 -1.459 0.435 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.020 -2.715 0.071 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.067 -2.735 -0.822 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.607 -3.371 -1.970 0.00 0.00 O+0 HETATM 21 C UNK 0 -7.522 -3.317 -3.004 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.837 -1.918 -3.477 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.741 -4.097 -2.641 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.941 -5.186 -3.506 0.00 0.00 O+0 HETATM 25 C UNK 0 -8.542 -4.659 -1.245 0.00 0.00 C+0 HETATM 26 N UNK 0 -9.786 -5.306 -0.857 0.00 0.00 N+0 HETATM 27 C UNK 0 -8.272 -3.479 -0.333 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.436 -2.686 -0.404 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.746 -1.149 1.870 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.957 0.219 2.337 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.008 1.168 2.041 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.830 1.947 3.190 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.053 1.109 4.037 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.954 3.136 2.918 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.669 4.307 2.333 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.135 5.456 2.912 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.401 4.418 0.826 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.317 5.435 0.553 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.797 6.589 -0.013 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.321 4.773 -0.399 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.341 5.760 -0.946 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.028 6.680 -1.738 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.643 6.555 0.141 0.00 0.00 C+0 HETATM 44 C UNK 0 0.168 5.680 1.043 0.00 0.00 C+0 HETATM 45 C UNK 0 1.110 4.835 0.217 0.00 0.00 C+0 HETATM 46 C UNK 0 2.432 4.624 0.961 0.00 0.00 C+0 HETATM 47 O UNK 0 2.531 5.511 2.038 0.00 0.00 O+0 HETATM 48 C UNK 0 2.503 3.193 1.442 0.00 0.00 C+0 HETATM 49 C UNK 0 2.733 2.297 0.253 0.00 0.00 C+0 HETATM 50 O UNK 0 2.605 3.040 -0.913 0.00 0.00 O+0 HETATM 51 C UNK 0 4.116 1.679 0.269 0.00 0.00 C+0 HETATM 52 C UNK 0 4.025 0.375 0.965 0.00 0.00 C+0 HETATM 53 O UNK 0 3.371 0.319 2.034 0.00 0.00 O+0 HETATM 54 O UNK 0 4.623 -0.799 0.506 0.00 0.00 O+0 HETATM 55 C UNK 0 4.575 -1.168 -0.864 0.00 0.00 C+0 HETATM 56 C UNK 0 5.795 -1.961 -1.196 0.00 0.00 C+0 HETATM 57 C UNK 0 5.949 -2.339 -2.639 0.00 0.00 C+0 HETATM 58 C UNK 0 7.062 -1.433 -0.590 0.00 0.00 C+0 HETATM 59 C UNK 0 7.454 -0.058 -1.001 0.00 0.00 C+0 HETATM 60 C UNK 0 8.726 0.407 -0.320 0.00 0.00 C+0 HETATM 61 O UNK 0 9.024 1.680 -0.778 0.00 0.00 O+0 HETATM 62 C UNK 0 9.891 -0.500 -0.511 0.00 0.00 C+0 HETATM 63 C UNK 0 11.111 -0.006 0.171 0.00 0.00 C+0 HETATM 64 O UNK 0 11.067 1.107 0.739 0.00 0.00 O+0 HETATM 65 C UNK 0 12.353 -0.757 0.208 0.00 0.00 C+0 HETATM 66 C UNK 0 13.479 -0.267 0.829 0.00 0.00 C+0 HETATM 67 C UNK 0 14.649 -1.019 0.857 0.00 0.00 C+0 HETATM 68 C UNK 0 14.733 -2.267 0.277 0.00 0.00 C+0 HETATM 69 N UNK 0 15.953 -2.995 0.342 0.00 0.00 N+0 HETATM 70 C UNK 0 13.605 -2.768 -0.351 0.00 0.00 C+0 HETATM 71 C UNK 0 12.454 -2.006 -0.370 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.096 2.230 3.913 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.367 1.998 3.166 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.351 1.756 4.158 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.311 0.837 2.185 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.623 1.379 0.853 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.621 0.946 0.244 0.00 0.00 O+0 HETATM 78 O UNK 0 -6.864 2.349 0.231 0.00 0.00 O+0 HETATM 79 H UNK 0 2.427 -3.745 -0.357 0.00 0.00 H+0 HETATM 80 H UNK 0 3.938 -3.207 0.342 0.00 0.00 H+0 HETATM 81 H UNK 0 3.998 -3.921 -1.285 0.00 0.00 H+0 HETATM 82 H UNK 0 2.535 -1.369 -0.359 0.00 0.00 H+0 HETATM 83 H UNK 0 2.548 -0.570 -2.704 0.00 0.00 H+0 HETATM 84 H UNK 0 3.156 -2.273 -4.411 0.00 0.00 H+0 HETATM 85 H UNK 0 2.831 -4.709 -3.252 0.00 0.00 H+0 HETATM 86 H UNK 0 0.635 -5.128 -2.615 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.004 -3.162 -3.600 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.702 -1.176 -2.400 0.00 0.00 H+0 HETATM 89 H UNK 0 0.101 -1.417 0.027 0.00 0.00 H+0 HETATM 90 H UNK 0 0.388 -3.655 0.914 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.819 -5.481 -0.726 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.051 -4.814 -1.125 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.989 -4.561 1.398 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.785 -2.674 2.557 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.292 -0.770 0.709 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.967 -0.590 -0.894 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.212 -0.735 -0.121 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.409 -1.732 -1.132 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.054 -3.837 -3.886 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.950 -1.303 -3.609 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.310 -2.047 -4.486 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.627 -1.508 -2.834 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.666 -3.490 -2.679 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.882 -5.480 -3.490 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.676 -5.353 -1.238 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.649 -6.296 -0.568 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.534 -5.162 -1.551 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.133 -3.909 0.682 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.839 -2.601 0.502 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.849 -1.534 2.404 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.573 -1.775 2.349 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.883 0.084 3.478 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.600 1.669 4.717 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.183 2.785 2.172 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.412 3.373 3.859 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.771 4.269 2.430 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.756 6.224 2.855 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.152 3.394 0.455 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.319 4.713 0.290 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.838 5.681 1.516 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.724 6.547 -0.315 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.845 3.954 0.171 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.842 4.312 -1.260 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.617 5.242 -1.593 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.029 7.594 -1.359 0.00 0.00 H+0 HETATM 126 H UNK 0 0.037 7.274 -0.357 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.358 7.130 0.743 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.427 5.080 1.748 0.00 0.00 H+0 HETATM 129 H UNK 0 0.806 6.345 1.672 0.00 0.00 H+0 HETATM 130 H UNK 0 0.622 3.857 0.043 0.00 0.00 H+0 HETATM 131 H UNK 0 1.360 5.288 -0.745 0.00 0.00 H+0 HETATM 132 H UNK 0 3.308 4.870 0.307 0.00 0.00 H+0 HETATM 133 H UNK 0 2.728 5.067 2.882 0.00 0.00 H+0 HETATM 134 H UNK 0 1.532 2.970 1.948 0.00 0.00 H+0 HETATM 135 H UNK 0 3.357 3.163 2.165 0.00 0.00 H+0 HETATM 136 H UNK 0 1.992 1.476 0.316 0.00 0.00 H+0 HETATM 137 H UNK 0 3.497 3.438 -1.136 0.00 0.00 H+0 HETATM 138 H UNK 0 4.503 1.638 -0.748 0.00 0.00 H+0 HETATM 139 H UNK 0 4.793 2.317 0.902 0.00 0.00 H+0 HETATM 140 H UNK 0 4.547 -0.237 -1.507 0.00 0.00 H+0 HETATM 141 H UNK 0 5.653 -2.967 -0.661 0.00 0.00 H+0 HETATM 142 H UNK 0 5.482 -3.284 -2.856 0.00 0.00 H+0 HETATM 143 H UNK 0 7.017 -2.282 -2.975 0.00 0.00 H+0 HETATM 144 H UNK 0 5.442 -1.553 -3.265 0.00 0.00 H+0 HETATM 145 H UNK 0 7.000 -1.529 0.515 0.00 0.00 H+0 HETATM 146 H UNK 0 7.930 -2.108 -0.858 0.00 0.00 H+0 HETATM 147 H UNK 0 6.672 0.662 -0.689 0.00 0.00 H+0 HETATM 148 H UNK 0 7.587 0.069 -2.087 0.00 0.00 H+0 HETATM 149 H UNK 0 8.558 0.521 0.785 0.00 0.00 H+0 HETATM 150 H UNK 0 9.531 1.609 -1.637 0.00 0.00 H+0 HETATM 151 H UNK 0 9.630 -1.463 0.021 0.00 0.00 H+0 HETATM 152 H UNK 0 10.156 -0.694 -1.558 0.00 0.00 H+0 HETATM 153 H UNK 0 13.459 0.689 1.290 0.00 0.00 H+0 HETATM 154 H UNK 0 15.533 -0.644 1.341 0.00 0.00 H+0 HETATM 155 H UNK 0 16.346 -3.323 1.256 0.00 0.00 H+0 HETATM 156 H UNK 0 16.467 -3.204 -0.553 0.00 0.00 H+0 HETATM 157 H UNK 0 13.655 -3.737 -0.806 0.00 0.00 H+0 HETATM 158 H UNK 0 11.550 -2.391 -0.861 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.086 3.323 4.203 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.127 1.739 4.937 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.727 2.935 2.676 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.249 0.819 4.438 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.056 0.087 2.530 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.535 2.222 -0.716 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 55 82 CONECT 3 2 4 83 CONECT 4 3 5 84 CONECT 5 4 6 85 CONECT 6 5 7 86 CONECT 7 6 8 87 CONECT 8 7 9 88 CONECT 9 8 10 89 CONECT 10 9 11 90 CONECT 11 10 12 91 CONECT 12 11 13 92 CONECT 13 12 14 93 CONECT 14 13 15 94 CONECT 15 14 16 95 CONECT 16 15 17 96 CONECT 17 16 18 29 97 CONECT 18 17 19 CONECT 19 18 20 27 98 CONECT 20 19 21 CONECT 21 20 22 23 99 CONECT 22 21 100 101 102 CONECT 23 21 24 25 103 CONECT 24 23 104 CONECT 25 23 26 27 105 CONECT 26 25 106 107 CONECT 27 25 28 19 108 CONECT 28 27 109 CONECT 29 17 30 110 111 CONECT 30 29 31 75 112 CONECT 31 30 32 CONECT 32 31 33 34 72 CONECT 33 32 113 CONECT 34 32 35 114 115 CONECT 35 34 36 37 116 CONECT 36 35 117 CONECT 37 35 38 118 119 CONECT 38 37 39 40 120 CONECT 39 38 121 CONECT 40 38 41 122 123 CONECT 41 40 42 43 124 CONECT 42 41 125 CONECT 43 41 44 126 127 CONECT 44 43 45 128 129 CONECT 45 44 46 130 131 CONECT 46 45 47 48 132 CONECT 47 46 133 CONECT 48 46 49 134 135 CONECT 49 48 50 51 136 CONECT 50 49 137 CONECT 51 49 52 138 139 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 2 140 CONECT 56 55 57 58 141 CONECT 57 56 142 143 144 CONECT 58 56 59 145 146 CONECT 59 58 60 147 148 CONECT 60 59 61 62 149 CONECT 61 60 150 CONECT 62 60 63 151 152 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 71 CONECT 66 65 67 153 CONECT 67 66 68 154 CONECT 68 67 69 70 CONECT 69 68 155 156 CONECT 70 68 71 157 CONECT 71 70 65 158 CONECT 72 32 73 159 160 CONECT 73 72 74 75 161 CONECT 74 73 162 CONECT 75 73 76 30 163 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 164 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 5 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 11 CONECT 92 12 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 19 CONECT 99 21 CONECT 100 22 CONECT 101 22 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 33 CONECT 114 34 CONECT 115 34 CONECT 116 35 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 45 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 50 CONECT 138 51 CONECT 139 51 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 59 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 66 CONECT 154 67 CONECT 155 69 CONECT 156 69 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 334 0 END SMILES for NP0023893 (3874 H1)[H]OC(=O)[C@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(O[H])O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])[C@]1([H])O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C1=C([H])C([H])=C(N([H])[H])C([H])=C1[H] INCHI for NP0023893 (3874 H1)InChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35-,36+,37-,40+,41-,42+,43-,44-,45+,46-,48+,49-,51-,52+,53-,54+,55-,57-,58+/m1/s1 3D Structure for NP0023893 (3874 H1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H86N2O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1099.3220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1098.58756 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3S,5R,7S,11R,13R,17S,18R,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33S,35R,36R,37S)-33-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[(2S,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3S,5R,7S,11R,13R,17S,18R,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33S,35R,36R,37S)-33-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[(2S,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC(O)CC(=O)C1=CC=C(N)C=C1)C1OC(=O)CC(O)CC(O)CCCC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=CC=CC=C\C=C/C=CC=CC1C)O2)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35?,36?,37-,40?,41?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57?,58?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FNCPECYULVHYCJ-HZELZPILSA-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 | NPA011976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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