Showing NP-Card for 3874 H2 (NP0023894)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:55:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3874 H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3874 H2 is found in Streptomyces. 3874 H2 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}-1,3,5,7,11,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-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 NP0023894 (3874 H2)
Mrv1652307042108213D
167170 0 0 0 0 999 V2000
14.9594 1.3926 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1375 2.4956 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9454 2.3451 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4357 1.1231 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2652 0.9994 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5646 2.1397 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3385 2.0790 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7506 3.1391 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 0.7899 2.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4786 0.8946 3.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8083 1.6873 4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.4892 2.6382 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4996 1.0519 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9712 1.0350 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1147 0.1920 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.8510 -0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1337 -0.3171 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 -1.4590 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.7164 -1.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -2.5692 -1.3172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4809 -3.6794 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6376 -4.4075 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -4.6229 -0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3984 -4.7982 0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6748 -5.8956 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -4.9274 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8804 -6.2714 -1.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0276 -7.1847 -0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3597 -7.4019 -0.9775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4175 -8.7429 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -7.0888 -0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3496 -6.0095 -0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9135 -6.5960 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -5.5667 0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0528 -4.5501 1.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3938 -5.2338 2.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -3.8581 1.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7819 -2.7801 0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8105 -2.5070 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -3.2720 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1817 -2.3597 0.7850 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2972 -2.4995 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8749 -0.8987 0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1634 -0.5814 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0183 0.2958 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -1.2199 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4201 -0.5647 0.8699 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3935 0.6907 1.6736 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7696 1.8752 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2198 2.9930 1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 3.8068 0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4821 5.0599 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 6.0182 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5821 7.1898 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4692 5.5125 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1866 4.9934 -1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2786 4.5662 0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4665 5.1493 0.8148 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.4325 3.9479 1.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4866 4.8501 2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 1.6482 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 1.2953 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 1.8660 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 3.1580 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 4.2302 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 4.4703 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 3.9964 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 2.7275 -2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.7772 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 2.0508 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 3.3073 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 3.8158 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 2.9855 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.9808 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 2.0252 -0.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6430 3.3409 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -1.6294 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0656 3.3699 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2272 3.4640 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6168 1.0090 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0273 1.7282 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8972 0.5801 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4513 3.4690 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9756 0.2212 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8814 0.0462 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5037 0.4568 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 0.0254 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -0.1531 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4795 1.1884 4.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5256 2.6194 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5152 1.6806 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 0.0332 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.7017 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 2.1147 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1967 -0.6751 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0903 0.7197 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 -0.2233 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 0.8494 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 -2.2987 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -2.9807 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -3.1619 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -5.3496 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 -5.6393 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -4.2725 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -3.9059 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -5.5889 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -4.0947 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -4.7717 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -6.7117 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -6.0874 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 -8.1365 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -6.7634 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 -6.8075 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -9.2395 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 -7.9767 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 -6.7677 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -5.1449 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6397 -7.1849 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -6.4543 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 -5.1588 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -3.7770 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 -5.5854 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -3.4455 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9966 -4.6397 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -2.4174 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0217 -3.2203 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3385 -4.2941 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1238 -2.6093 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3132 -1.6319 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5381 -0.3204 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9642 -1.7099 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -0.4890 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7619 0.5636 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 0.9487 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1349 1.8144 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1917 3.4308 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 6.4443 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0390 7.1422 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6800 7.2804 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2849 8.1754 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1181 6.4078 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0580 4.6336 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6130 3.7376 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6139 6.0874 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5275 5.1084 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8995 2.9777 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1006 4.5199 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 1.7626 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 0.5766 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9126 1.2301 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 3.3713 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 4.9186 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 5.1173 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 4.7142 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 2.4072 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.7668 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 1.3318 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 3.8595 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 4.9020 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 3.1993 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 1.1081 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 2.0161 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 3.2578 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 3.6688 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 4.1001 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5358 4.2688 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6320 4.4430 -0.1744 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
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5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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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26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 6 0 0 0
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41 42 1 0 0 0 0
41 43 1 0 0 0 0
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44 45 2 0 0 0 0
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51 52 1 0 0 0 0
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53 55 1 0 0 0 0
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55 57 1 0 0 0 0
57 58 1 0 0 0 0
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49 61 1 0 0 0 0
61 62 2 0 0 0 0
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63 64 2 0 0 0 0
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65 66 2 0 0 0 0
66 67 1 0 0 0 0
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13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 6 0 0 0
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16 98 1 6 0 0 0
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21101 1 1 0 0 0
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31115 1 0 0 0 0
31116 1 0 0 0 0
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78166 1 0 0 0 0
79167 1 0 0 0 0
M END
3D MOL for NP0023894 (3874 H2)
RDKit 3D
167170 0 0 0 0 0 0 0 0999 V2000
14.9594 1.3926 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1375 2.4956 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9454 2.3451 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4357 1.1231 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2652 0.9994 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5646 2.1397 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3385 2.0790 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7506 3.1391 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 0.7899 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 0.8946 3.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8083 1.6873 4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.4892 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 1.0519 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 1.0350 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1147 0.1920 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.8510 -0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1337 -0.3171 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 -1.4590 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.7164 -1.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -2.5692 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 -3.6794 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6376 -4.4075 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -4.6229 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 -4.7982 0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6748 -5.8956 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -4.9274 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -6.2714 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3597 -7.4019 -0.9775 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3496 -6.0095 -0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9135 -6.5960 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -5.5667 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.5501 1.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3938 -5.2338 2.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -3.8581 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 -2.7801 0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023894 (3874 H2)
Mrv1652307042108213D
167170 0 0 0 0 999 V2000
14.9594 1.3926 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1375 2.4956 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.2652 0.9994 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5646 2.1397 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3385 2.0790 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7506 3.1391 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 0.7899 2.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4786 0.8946 3.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8083 1.6873 4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.4892 2.6382 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4996 1.0519 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9712 1.0350 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1147 0.1920 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.8510 -0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1337 -0.3171 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9966 -4.6397 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -2.4174 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0217 -3.2203 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3385 -4.2941 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1238 -2.6093 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5381 -0.3204 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7619 0.5636 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 0.9487 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1349 1.8144 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1917 3.4308 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 6.4443 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6139 6.0874 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5275 5.1084 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1006 4.5199 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 1.7626 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 0.5766 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9126 1.2301 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 3.3713 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 4.9186 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 5.1173 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 4.7142 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9116 0.7668 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 1.3318 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1104 3.8595 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 4.9020 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 3.1993 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 1.1081 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 2.0161 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 3.2578 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 3.6688 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 4.1001 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5358 4.2688 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6320 4.4430 -0.1744 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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5 6 2 0 0 0 0
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7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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14 16 1 0 0 0 0
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37 38 1 0 0 0 0
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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 2 0 0 0 0
44 46 1 0 0 0 0
43 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
49 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 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
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
47 77 1 0 0 0 0
6 78 1 0 0 0 0
78 79 2 0 0 0 0
79 3 1 0 0 0 0
75 16 1 0 0 0 0
77 38 1 0 0 0 0
59 51 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 0 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
10 88 1 1 0 0 0
11 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 6 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
16 98 1 6 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
21101 1 1 0 0 0
22102 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 1 0 0 0
25106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 6 0 0 0
30114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 6 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 6 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 6 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
46131 1 0 0 0 0
47132 1 6 0 0 0
48133 1 0 0 0 0
48134 1 0 0 0 0
49135 1 6 0 0 0
51136 1 6 0 0 0
53137 1 6 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 6 0 0 0
56142 1 0 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
59146 1 1 0 0 0
60147 1 0 0 0 0
61148 1 0 0 0 0
62149 1 0 0 0 0
63150 1 0 0 0 0
64151 1 0 0 0 0
65152 1 0 0 0 0
66153 1 0 0 0 0
67154 1 0 0 0 0
68155 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
73160 1 0 0 0 0
74161 1 0 0 0 0
75162 1 1 0 0 0
76163 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
78166 1 0 0 0 0
79167 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023894
> <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])C([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H88N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(77-58-55(72)53(60)54(71)38(3)76-58)33-50-52(57(73)74)49(69)35-59(75,79-50)34-46(67)30-44(65)28-41(62)19-17-20-42(63)29-45(66)32-51(70)78-56(36)37(2)22-27-43(64)31-48(68)39-23-25-40(61-4)26-24-39/h5-16,18,21,23-26,36-38,41-47,49-50,52-56,58,61-67,69,71-72,75H,17,19-20,22,27-35,60H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t36-,37+,38+,41+,42+,43-,44+,45+,46-,47-,49+,50+,52-,53-,54+,55-,56-,58-,59-/m0/s1
> <INCHI_KEY>
PBOTZSALXHPXBI-YXQDVNSGSA-N
> <FORMULA>
C59H88N2O18
> <MOLECULAR_WEIGHT>
1113.349
> <EXACT_MASS>
1112.603214002
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
120.32898115691799
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3S,5R,7R,11R,13R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35R,36S,37R)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,11,13,37-heptahydroxy-17-[(2R,5S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
> <ALOGPS_LOGP>
-1.22
> <JCHEM_LOGP>
-0.3641327665463263
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.830594179603333
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.831150794345929
> <JCHEM_PKA_STRONGEST_BASIC>
9.113108576132076
> <JCHEM_POLAR_SURFACE_AREA>
348.71
> <JCHEM_REFRACTIVITY>
303.4839999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,7R,11R,13R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35R,36S,37R)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,11,13,37-heptahydroxy-17-[(2R,5S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-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 NP0023894 (3874 H2)
RDKit 3D
167170 0 0 0 0 0 0 0 0999 V2000
14.9594 1.3926 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1375 2.4956 -1.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9454 2.3451 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4357 1.1231 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2652 0.9994 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5646 2.1397 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3385 2.0790 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7506 3.1391 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 0.7899 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 0.8946 3.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8083 1.6873 4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.4892 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 1.0519 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9712 1.0350 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1147 0.1920 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.8510 -0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1337 -0.3171 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 -1.4590 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.7164 -1.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -2.5692 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 -3.6794 -0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6376 -4.4075 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -4.6229 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 -4.7982 0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6748 -5.8956 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -4.9274 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 -6.2714 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -7.1847 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -7.4019 -0.9775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4175 -8.7429 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -7.0888 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 -6.0095 -0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9135 -6.5960 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -5.5667 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -4.5501 1.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3938 -5.2338 2.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -3.8581 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 -2.7801 0.8912 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8105 -2.5070 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 -3.2720 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1817 -2.3597 0.7850 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2972 -2.4995 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8749 -0.8987 0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1634 -0.5814 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0183 0.2958 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5206 -1.2199 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4201 -0.5647 0.8699 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3935 0.6907 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 1.8752 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2198 2.9930 1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 3.8068 0.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4821 5.0599 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 6.0182 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5821 7.1898 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4692 5.5125 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1866 4.9934 -1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2786 4.5662 0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4665 5.1493 0.8148 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4325 3.9479 1.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4866 4.8501 2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 1.6482 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 1.2953 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 1.8660 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 3.1580 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 4.2302 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 4.4703 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 3.9964 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 2.7275 -2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 1.7772 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 2.0508 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 3.3073 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 3.8158 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 2.9855 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.9808 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 2.0252 -0.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6430 3.3409 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 -1.6294 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0656 3.3699 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2272 3.4640 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6168 1.0090 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0273 1.7282 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8972 0.5801 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4513 3.4690 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9756 0.2212 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8814 0.0462 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5037 0.4568 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 0.0254 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2534 -0.1531 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4795 1.1884 4.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5256 2.6194 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5152 1.6806 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 0.0332 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.7017 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 2.1147 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1967 -0.6751 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0903 0.7197 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 -0.2233 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 0.8494 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 -2.2987 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -2.9807 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -3.1619 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -5.3496 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 -5.6393 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -4.2725 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -3.9059 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -5.5889 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -4.0947 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -4.7717 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -6.7117 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -6.0874 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 -8.1365 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -6.7634 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 -6.8075 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 -9.2395 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 -7.9767 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 -6.7677 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -5.1449 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6397 -7.1849 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -6.4543 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 -5.1588 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023894 (3874 H2)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 14.959 1.393 -1.472 0.00 0.00 C+0 HETATM 2 N UNK 0 14.137 2.496 -1.018 0.00 0.00 N+0 HETATM 3 C UNK 0 12.945 2.345 -0.273 0.00 0.00 C+0 HETATM 4 C UNK 0 12.436 1.123 0.101 0.00 0.00 C+0 HETATM 5 C UNK 0 11.265 0.999 0.835 0.00 0.00 C+0 HETATM 6 C UNK 0 10.565 2.140 1.219 0.00 0.00 C+0 HETATM 7 C UNK 0 9.338 2.079 1.988 0.00 0.00 C+0 HETATM 8 O UNK 0 8.751 3.139 2.288 0.00 0.00 O+0 HETATM 9 C UNK 0 8.746 0.790 2.439 0.00 0.00 C+0 HETATM 10 C UNK 0 7.479 0.895 3.160 0.00 0.00 C+0 HETATM 11 O UNK 0 7.808 1.687 4.344 0.00 0.00 O+0 HETATM 12 C UNK 0 6.268 1.489 2.638 0.00 0.00 C+0 HETATM 13 C UNK 0 5.500 1.052 1.480 0.00 0.00 C+0 HETATM 14 C UNK 0 5.971 1.035 0.097 0.00 0.00 C+0 HETATM 15 C UNK 0 7.115 0.192 -0.324 0.00 0.00 C+0 HETATM 16 C UNK 0 4.778 0.851 -0.894 0.00 0.00 C+0 HETATM 17 O UNK 0 4.134 -0.317 -0.589 0.00 0.00 O+0 HETATM 18 C UNK 0 3.847 -1.459 -1.227 0.00 0.00 C+0 HETATM 19 O UNK 0 2.733 -1.716 -1.810 0.00 0.00 O+0 HETATM 20 C UNK 0 4.829 -2.569 -1.317 0.00 0.00 C+0 HETATM 21 C UNK 0 4.481 -3.679 -0.315 0.00 0.00 C+0 HETATM 22 O UNK 0 5.638 -4.407 -0.010 0.00 0.00 O+0 HETATM 23 C UNK 0 3.449 -4.623 -0.833 0.00 0.00 C+0 HETATM 24 C UNK 0 2.398 -4.798 0.260 0.00 0.00 C+0 HETATM 25 O UNK 0 2.675 -5.896 1.069 0.00 0.00 O+0 HETATM 26 C UNK 0 1.040 -4.927 -0.388 0.00 0.00 C+0 HETATM 27 C UNK 0 0.880 -6.271 -1.056 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.028 -7.185 -0.276 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.360 -7.402 -0.978 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.418 -8.743 -1.354 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.509 -7.089 -0.055 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.350 -6.010 -0.704 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.914 -6.596 -1.860 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.490 -5.567 0.171 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.053 -4.550 1.203 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.394 -5.234 2.219 0.00 0.00 O+0 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7.197 -0.675 0.348 0.00 0.00 H+0 HETATM 96 H UNK 0 8.090 0.720 -0.339 0.00 0.00 H+0 HETATM 97 H UNK 0 6.941 -0.223 -1.381 0.00 0.00 H+0 HETATM 98 H UNK 0 5.302 0.849 -1.885 0.00 0.00 H+0 HETATM 99 H UNK 0 5.859 -2.299 -1.091 0.00 0.00 H+0 HETATM 100 H UNK 0 4.808 -2.981 -2.355 0.00 0.00 H+0 HETATM 101 H UNK 0 4.188 -3.162 0.618 0.00 0.00 H+0 HETATM 102 H UNK 0 5.447 -5.350 0.221 0.00 0.00 H+0 HETATM 103 H UNK 0 3.850 -5.639 -1.040 0.00 0.00 H+0 HETATM 104 H UNK 0 3.000 -4.272 -1.778 0.00 0.00 H+0 HETATM 105 H UNK 0 2.346 -3.906 0.926 0.00 0.00 H+0 HETATM 106 H UNK 0 3.149 -5.589 1.883 0.00 0.00 H+0 HETATM 107 H UNK 0 0.961 -4.095 -1.115 0.00 0.00 H+0 HETATM 108 H UNK 0 0.262 -4.772 0.408 0.00 0.00 H+0 HETATM 109 H UNK 0 1.894 -6.712 -1.223 0.00 0.00 H+0 HETATM 110 H UNK 0 0.465 -6.087 -2.083 0.00 0.00 H+0 HETATM 111 H UNK 0 0.526 -8.136 -0.131 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.194 -6.763 0.735 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.391 -6.808 -1.924 0.00 0.00 H+0 HETATM 114 H UNK 0 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HETATM 133 H UNK 0 -5.762 0.564 2.579 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.406 0.949 2.042 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.135 1.814 -0.125 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.192 3.431 -0.222 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.580 6.444 -0.712 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.039 7.142 1.977 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.680 7.280 1.163 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.285 8.175 0.548 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.118 6.408 -0.770 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.058 4.634 -2.185 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.613 3.738 -0.425 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.614 6.087 0.400 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.527 5.108 1.845 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.899 2.978 1.617 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.101 4.520 3.171 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.796 1.763 1.947 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.776 0.577 0.055 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.913 1.230 -2.250 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.907 3.371 -2.254 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.933 4.919 -0.261 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.556 5.117 -0.301 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.728 4.714 -2.851 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.088 2.407 -3.457 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.912 0.767 -1.440 0.00 0.00 H+0 HETATM 157 H UNK 0 0.406 1.332 0.403 0.00 0.00 H+0 HETATM 158 H UNK 0 1.110 3.860 0.567 0.00 0.00 H+0 HETATM 159 H UNK 0 1.581 4.902 -1.531 0.00 0.00 H+0 HETATM 160 H UNK 0 2.055 3.199 -3.518 0.00 0.00 H+0 HETATM 161 H UNK 0 3.024 1.108 -2.757 0.00 0.00 H+0 HETATM 162 H UNK 0 3.187 2.016 0.029 0.00 0.00 H+0 HETATM 163 H UNK 0 5.503 3.258 -1.542 0.00 0.00 H+0 HETATM 164 H UNK 0 4.904 3.669 0.166 0.00 0.00 H+0 HETATM 165 H UNK 0 3.982 4.100 -1.290 0.00 0.00 H+0 HETATM 166 H UNK 0 10.536 4.269 1.138 0.00 0.00 H+0 HETATM 167 H UNK 0 12.632 4.443 -0.174 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 CONECT 3 2 4 79 CONECT 4 3 5 84 CONECT 5 4 6 85 CONECT 6 5 7 78 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 86 87 CONECT 10 9 11 12 88 CONECT 11 10 89 CONECT 12 10 13 90 91 CONECT 13 12 14 92 93 CONECT 14 13 15 16 94 CONECT 15 14 95 96 97 CONECT 16 14 17 75 98 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 99 100 CONECT 21 20 22 23 101 CONECT 22 21 102 CONECT 23 21 24 103 104 CONECT 24 23 25 26 105 CONECT 25 24 106 CONECT 26 24 27 107 108 CONECT 27 26 28 109 110 CONECT 28 27 29 111 112 CONECT 29 28 30 31 113 CONECT 30 29 114 CONECT 31 29 32 115 116 CONECT 32 31 33 34 117 CONECT 33 32 118 CONECT 34 32 35 119 120 CONECT 35 34 36 37 121 CONECT 36 35 122 CONECT 37 35 38 123 124 CONECT 38 37 39 40 77 CONECT 39 38 125 CONECT 40 38 41 126 127 CONECT 41 40 42 43 128 CONECT 42 41 129 CONECT 43 41 44 47 130 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 131 CONECT 47 43 48 77 132 CONECT 48 47 49 133 134 CONECT 49 48 50 61 135 CONECT 50 49 51 CONECT 51 50 52 59 136 CONECT 52 51 53 CONECT 53 52 54 55 137 CONECT 54 53 138 139 140 CONECT 55 53 56 57 141 CONECT 56 55 142 CONECT 57 55 58 59 143 CONECT 58 57 144 145 CONECT 59 57 60 51 146 CONECT 60 59 147 CONECT 61 49 62 148 CONECT 62 61 63 149 CONECT 63 62 64 150 CONECT 64 63 65 151 CONECT 65 64 66 152 CONECT 66 65 67 153 CONECT 67 66 68 154 CONECT 68 67 69 155 CONECT 69 68 70 156 CONECT 70 69 71 157 CONECT 71 70 72 158 CONECT 72 71 73 159 CONECT 73 72 74 160 CONECT 74 73 75 161 CONECT 75 74 76 16 162 CONECT 76 75 163 164 165 CONECT 77 47 38 CONECT 78 6 79 166 CONECT 79 78 3 167 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 4 CONECT 85 5 CONECT 86 9 CONECT 87 9 CONECT 88 10 CONECT 89 11 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 23 CONECT 105 24 CONECT 106 25 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 39 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 48 CONECT 135 49 CONECT 136 51 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 54 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 73 CONECT 161 74 CONECT 162 75 CONECT 163 76 CONECT 164 76 CONECT 165 76 CONECT 166 78 CONECT 167 79 MASTER 0 0 0 0 0 0 0 0 167 0 340 0 END SMILES for NP0023894 (3874 H2)[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])C([H])([H])[H])C([H])=C1[H] INCHI for NP0023894 (3874 H2)InChI=1S/C59H88N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(77-58-55(72)53(60)54(71)38(3)76-58)33-50-52(57(73)74)49(69)35-59(75,79-50)34-46(67)30-44(65)28-41(62)19-17-20-42(63)29-45(66)32-51(70)78-56(36)37(2)22-27-43(64)31-48(68)39-23-25-40(61-4)26-24-39/h5-16,18,21,23-26,36-38,41-47,49-50,52-56,58,61-67,69,71-72,75H,17,19-20,22,27-35,60H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t36-,37+,38+,41+,42+,43-,44+,45+,46-,47-,49+,50+,52-,53-,54+,55-,56-,58-,59-/m0/s1 3D Structure for NP0023894 (3874 H2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H88N2O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1113.3490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1112.60321 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3S,5R,7R,11R,13R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35R,36S,37R)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,11,13,37-heptahydroxy-17-[(2R,5S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-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,7R,11R,13R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35R,36S,37R)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,11,13,37-heptahydroxy-17-[(2R,5S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-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 | CNC1=CC=C(C=C1)C(=O)CC(O)CCC(C)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/C59H88N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(77-58-55(72)53(60)54(71)38(3)76-58)33-50-52(57(73)74)49(69)35-59(75,79-50)34-46(67)30-44(65)28-41(62)19-17-20-42(63)29-45(66)32-51(70)78-56(36)37(2)22-27-43(64)31-48(68)39-23-25-40(61-4)26-24-39/h5-16,18,21,23-26,36-38,41-47,49-50,52-56,58,61-67,69,71-72,75H,17,19-20,22,27-35,60H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t36?,37?,38-,41?,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PBOTZSALXHPXBI-YXQDVNSGSA-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 | NPA004064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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