Showing NP-Card for Arborcandin E (NP0003570)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:47:06 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003570 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arborcandin E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arborcandin E is found in Strain SANK 17397 and Unknown-fungus sp. 17397. It was first documented in 2000 (PMID: 11132955). Based on a literature review very few articles have been published on 3-{3,6,9,12,15,18,21,24,27,31-decahydroxy-5,8-bis[(C-hydroxycarbonimidoyl)methyl]-17,20-bis(1-hydroxyethyl)-2-(8-hydroxytetradecyl)-23-(3-hydroxytridecyl)-11-methyl-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriaconta-1(31),3,6,9,12,15,18,21,24,27-decaen-14-yl}-2-hydroxypropanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003570 (Arborcandin E)
Mrv1652307012117103D
198198 0 0 0 0 999 V2000
-12.6288 -8.1111 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003570 (Arborcandin E)
RDKit 3D
198198 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003570 (Arborcandin E)
Mrv1652307012117103D
198198 0 0 0 0 999 V2000
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2.6406 5.5668 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 5.4700 -2.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6532 6.2579 -0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7341 6.8359 -1.2736 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1945 7.8047 -2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 8.4693 -3.2050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 8.0733 -2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 5.4972 0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 4.1338 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 3.7230 2.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 3.0214 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8815 2.6052 -0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5318 2.0980 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9091 1.7131 0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9425 1.9865 2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 2.0312 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 0.6789 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4402 0.3713 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -0.4805 0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8860 -1.6672 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3007 -1.4423 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7957 -1.1989 -2.2006 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5687 -2.4024 -1.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0460 -2.0934 -1.8537 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8870 -3.2599 -1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3590 -3.0054 -1.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0880 -4.2339 -0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7584 -4.4590 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5883 -4.0031 -0.9938 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2578 -5.2716 -0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7367 -5.0496 -0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4950 -6.2567 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1213 -6.6226 1.4454 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4286 -5.4715 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 -0.7971 1.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -1.6282 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -2.5226 2.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -1.5850 1.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 -2.9592 1.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6180 -3.4129 0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 -2.9464 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 -2.6901 -1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8320 -2.7558 -0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6274 -2.4419 -1.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 -1.4491 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 -0.6829 -2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0810 -7.0992 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4874 -8.8199 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1098 -8.3127 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4622 -8.5948 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1517 -9.2852 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5568 -6.3292 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3468 -7.4652 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2836 -7.6187 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5445 -6.6224 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7780 -4.7634 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5507 -5.9487 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4152 -5.8157 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7900 -4.1438 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4469 -5.6227 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2031 -4.4474 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6204 -4.0357 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6432 -3.4646 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7937 -2.3967 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2800 -1.6991 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4864 -0.4496 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4663 -1.1017 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5736 -2.5228 -3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8551 -0.0333 -3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -2.2131 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -2.9626 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7888 0.0125 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 -0.7295 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 -2.1712 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.2401 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 2.0057 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7861 -0.3680 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5024 0.3639 4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1058 -0.4103 4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7104 -1.2642 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8622 1.6978 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 1.5092 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 5.2213 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0291 4.7393 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3435 6.6866 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6717 6.5568 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 6.9900 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5984 4.8122 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 4.0692 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 5.4690 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 7.2115 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 7.7154 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 8.3702 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 7.5741 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 10.0847 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 10.6725 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3012 4.0560 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 6.5365 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8450 6.1370 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 4.3696 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 5.4809 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 4.0232 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 7.1921 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1114 5.9549 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 7.2139 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 8.6616 -4.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 8.7967 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 6.0666 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 3.5040 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 1.9582 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4950 3.5347 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 0.9586 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5556 2.2016 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5966 2.4300 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -0.2927 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -1.9187 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -2.5850 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -2.3839 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 -0.6518 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0067 -1.1260 -3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1617 -0.3085 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -3.3179 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3823 -2.5674 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3102 -1.9425 -2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3044 -1.1796 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6808 -3.3328 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5673 -4.2129 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6864 -2.7333 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6314 -2.1587 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8466 -5.1359 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8788 -5.4058 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8118 -3.1469 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9669 -3.7807 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9205 -5.4559 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9295 -6.1467 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9424 -4.1936 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1027 -4.7721 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5758 -6.0098 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2830 -7.0930 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7172 -7.5143 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 -6.9082 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8727 -5.8296 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1155 -4.7865 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4690 -4.9611 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 -0.3497 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -0.9795 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -1.0624 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -2.9478 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -3.6648 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -4.1343 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -1.9568 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -3.7111 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 -3.0355 -2.0333 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
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
37 39 2 0 0 0 0
33 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 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
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
56 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
64 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 15 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
2 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 0 0 0 0
5102 1 0 0 0 0
6103 1 0 0 0 0
6104 1 0 0 0 0
7105 1 0 0 0 0
7106 1 0 0 0 0
8107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 6 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
15119 1 1 0 0 0
16120 1 0 0 0 0
19121 1 1 0 0 0
20122 1 6 0 0 0
21123 1 0 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
22126 1 0 0 0 0
23127 1 0 0 0 0
26128 1 6 0 0 0
27129 1 6 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
28132 1 0 0 0 0
29133 1 0 0 0 0
30134 1 0 0 0 0
33135 1 6 0 0 0
34136 1 0 0 0 0
34137 1 0 0 0 0
35138 1 1 0 0 0
36139 1 0 0 0 0
38140 1 0 0 0 0
38141 1 0 0 0 0
40142 1 0 0 0 0
43143 1 6 0 0 0
44144 1 0 0 0 0
44145 1 0 0 0 0
44146 1 0 0 0 0
45147 1 0 0 0 0
48148 1 1 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
51151 1 0 0 0 0
51152 1 0 0 0 0
53153 1 0 0 0 0
56154 1 6 0 0 0
57155 1 0 0 0 0
57156 1 0 0 0 0
59157 1 0 0 0 0
59158 1 0 0 0 0
61159 1 0 0 0 0
64160 1 1 0 0 0
65161 1 0 0 0 0
65162 1 0 0 0 0
66163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
67166 1 0 0 0 0
68167 1 0 0 0 0
68168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 0 0 0 0
70172 1 0 0 0 0
71173 1 0 0 0 0
71174 1 0 0 0 0
72175 1 6 0 0 0
73176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
75179 1 0 0 0 0
75180 1 0 0 0 0
76181 1 0 0 0 0
76182 1 0 0 0 0
77183 1 0 0 0 0
77184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
80190 1 0 0 0 0
83191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 0 0 0 0
88196 1 0 0 0 0
88197 1 0 0 0 0
89198 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003570
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H107N13O18/c1-6-8-10-12-13-14-16-21-25-39(77)27-28-41-54(85)65-34-49(82)64-30-29-48(81)67-40(26-22-18-15-17-20-24-38(76)23-19-11-9-7-2)55(86)70-44(33-47(62)80)57(88)71-43(32-46(61)79)56(87)66-35(3)53(84)69-42(31-45(78)52(63)83)58(89)72-51(37(5)75)60(91)73-50(36(4)74)59(90)68-41/h35-45,50-51,74-78H,6-34H2,1-5H3,(H2,61,79)(H2,62,80)(H2,63,83)(H,64,82)(H,65,85)(H,66,87)(H,67,81)(H,68,90)(H,69,84)(H,70,86)(H,71,88)(H,72,89)(H,73,91)/t35-,36-,37+,38-,39-,40+,41+,42-,43+,44-,45-,50+,51-/m1/s1
> <INCHI_KEY>
SOVWGDRIJQIPNA-UHFFFAOYSA-N
> <FORMULA>
C60H107N13O18
> <MOLECULAR_WEIGHT>
1298.589
> <EXACT_MASS>
1297.785703657
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
140.84444932260763
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[(2S,5R,8S,11R,14R,17R,20S,23S)-5,8-bis(carbamoylmethyl)-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8R)-8-hydroxytetradecyl]-23-[(3R)-3-hydroxytridecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-4.031150867333334
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.547361490604382
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.15968780822649
> <JCHEM_POLAR_SURFACE_AREA>
521.4199999999998
> <JCHEM_REFRACTIVITY>
328.5970000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2S,5R,8S,11R,14R,17R,20S,23S)-5,8-bis(carbamoylmethyl)-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8R)-8-hydroxytetradecyl]-23-[(3R)-3-hydroxytridecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003570 (Arborcandin E)
RDKit 3D
198198 0 0 0 0 0 0 0 0999 V2000
-12.6288 -8.1111 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7576 -8.3843 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9217 -7.2020 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003570 (Arborcandin E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -12.629 -8.111 -0.551 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.758 -8.384 0.658 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.922 -7.202 1.034 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.983 -6.778 -0.083 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.190 -5.581 0.364 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.205 -5.078 -0.688 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.943 -4.687 -1.981 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.918 -3.606 -1.691 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.374 -2.309 -1.274 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.658 -1.433 -2.197 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.412 -1.744 -2.901 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.060 -0.606 -3.728 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.235 -2.047 -2.038 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.921 -0.866 -1.102 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.702 -1.189 -0.262 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.325 -0.153 0.661 0.00 0.00 N+0 HETATM 17 C UNK 0 -4.996 0.412 1.735 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.481 0.240 2.914 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.247 1.209 1.769 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.456 0.411 2.212 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.149 -0.261 3.561 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.529 1.264 2.459 0.00 0.00 O+0 HETATM 23 N UNK 0 -6.535 1.935 0.565 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.940 3.101 0.065 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.286 2.991 -1.056 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.937 4.465 0.613 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.330 4.922 1.084 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.327 6.399 1.372 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.725 4.233 2.200 0.00 0.00 O+0 HETATM 30 N UNK 0 -5.023 4.713 1.698 0.00 0.00 N+0 HETATM 31 C UNK 0 -4.005 5.688 1.740 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.984 6.426 2.792 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.039 5.829 0.637 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.701 7.218 0.291 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.148 8.116 1.321 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.995 7.807 1.945 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.911 9.446 0.623 0.00 0.00 C+0 HETATM 38 N UNK 0 -0.676 10.127 0.699 0.00 0.00 N+0 HETATM 39 O UNK 0 -2.843 9.946 -0.035 0.00 0.00 O+0 HETATM 40 N UNK 0 -2.020 4.841 0.744 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.787 4.648 0.143 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.643 3.578 -0.574 0.00 0.00 O+0 HETATM 43 C UNK 0 0.439 5.486 0.186 0.00 0.00 C+0 HETATM 44 C UNK 0 1.089 5.380 1.578 0.00 0.00 C+0 HETATM 45 N UNK 0 1.442 4.982 -0.724 0.00 0.00 N+0 HETATM 46 C UNK 0 2.641 5.567 -1.126 0.00 0.00 C+0 HETATM 47 O UNK 0 2.872 5.470 -2.399 0.00 0.00 O+0 HETATM 48 C UNK 0 3.653 6.258 -0.344 0.00 0.00 C+0 HETATM 49 C UNK 0 4.734 6.836 -1.274 0.00 0.00 C+0 HETATM 50 C UNK 0 4.194 7.805 -2.230 0.00 0.00 C+0 HETATM 51 N UNK 0 4.978 8.469 -3.205 0.00 0.00 N+0 HETATM 52 O UNK 0 2.964 8.073 -2.198 0.00 0.00 O+0 HETATM 53 N UNK 0 4.364 5.497 0.635 0.00 0.00 N+0 HETATM 54 C UNK 0 4.314 4.134 0.935 0.00 0.00 C+0 HETATM 55 O UNK 0 4.119 3.723 2.129 0.00 0.00 O+0 HETATM 56 C UNK 0 4.476 3.021 -0.080 0.00 0.00 C+0 HETATM 57 C UNK 0 5.882 2.605 -0.264 0.00 0.00 C+0 HETATM 58 C UNK 0 6.532 2.098 0.942 0.00 0.00 C+0 HETATM 59 N UNK 0 7.909 1.713 0.877 0.00 0.00 N+0 HETATM 60 O UNK 0 5.942 1.986 2.022 0.00 0.00 O+0 HETATM 61 N UNK 0 3.474 2.031 0.108 0.00 0.00 N+0 HETATM 62 C UNK 0 3.365 0.679 -0.247 0.00 0.00 C+0 HETATM 63 O UNK 0 2.440 0.371 -1.110 0.00 0.00 O+0 HETATM 64 C UNK 0 4.152 -0.481 0.222 0.00 0.00 C+0 HETATM 65 C UNK 0 3.886 -1.667 -0.659 0.00 0.00 C+0 HETATM 66 C UNK 0 4.301 -1.442 -2.061 0.00 0.00 C+0 HETATM 67 C UNK 0 5.796 -1.199 -2.201 0.00 0.00 C+0 HETATM 68 C UNK 0 6.569 -2.402 -1.686 0.00 0.00 C+0 HETATM 69 C UNK 0 8.046 -2.093 -1.854 0.00 0.00 C+0 HETATM 70 C UNK 0 8.887 -3.260 -1.362 0.00 0.00 C+0 HETATM 71 C UNK 0 10.359 -3.005 -1.498 0.00 0.00 C+0 HETATM 72 C UNK 0 11.088 -4.234 -0.983 0.00 0.00 C+0 HETATM 73 O UNK 0 10.758 -4.459 0.365 0.00 0.00 O+0 HETATM 74 C UNK 0 12.588 -4.003 -0.994 0.00 0.00 C+0 HETATM 75 C UNK 0 13.258 -5.272 -0.467 0.00 0.00 C+0 HETATM 76 C UNK 0 14.737 -5.050 -0.471 0.00 0.00 C+0 HETATM 77 C UNK 0 15.495 -6.257 0.033 0.00 0.00 C+0 HETATM 78 C UNK 0 15.121 -6.623 1.445 0.00 0.00 C+0 HETATM 79 C UNK 0 15.429 -5.471 2.367 0.00 0.00 C+0 HETATM 80 N UNK 0 3.911 -0.797 1.628 0.00 0.00 N+0 HETATM 81 C UNK 0 2.892 -1.628 2.130 0.00 0.00 C+0 HETATM 82 O UNK 0 3.210 -2.523 2.990 0.00 0.00 O+0 HETATM 83 C UNK 0 1.458 -1.585 1.772 0.00 0.00 C+0 HETATM 84 C UNK 0 0.824 -2.959 1.738 0.00 0.00 C+0 HETATM 85 N UNK 0 0.618 -3.413 0.370 0.00 0.00 N+0 HETATM 86 C UNK 0 -0.427 -2.946 -0.471 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.099 -2.690 -1.681 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.832 -2.756 -0.004 0.00 0.00 C+0 HETATM 89 N UNK 0 -2.627 -2.442 -1.171 0.00 0.00 N+0 HETATM 90 C UNK 0 -3.619 -1.449 -1.262 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.629 -0.683 -2.275 0.00 0.00 O+0 HETATM 92 H UNK 0 -13.081 -7.099 -0.495 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.487 -8.820 -0.498 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.110 -8.313 -1.506 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.462 -8.595 1.500 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.152 -9.285 0.453 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.557 -6.329 1.282 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.347 -7.465 1.945 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.284 -7.619 -0.237 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.544 -6.622 -1.027 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.778 -4.763 0.780 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.551 -5.949 1.223 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.415 -5.816 -0.873 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.790 -4.144 -0.270 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.447 -5.623 -2.352 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.203 -4.447 -2.747 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.620 -4.036 -0.897 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.643 -3.465 -2.556 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.794 -2.397 -0.290 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.280 -1.699 -0.911 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.486 -0.450 -1.605 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.466 -1.102 -2.981 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.574 -2.523 -3.670 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.855 -0.033 -3.799 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.332 -2.213 -2.711 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.319 -2.963 -1.464 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.789 0.013 -1.762 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.822 -0.730 -0.518 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.929 -2.171 0.207 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.333 0.240 0.483 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.166 2.006 2.561 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.786 -0.368 1.541 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.502 0.364 4.176 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.106 -0.410 4.100 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.710 -1.264 3.399 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.862 1.698 1.636 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.309 1.509 -0.042 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.688 5.221 -0.183 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.029 4.739 0.230 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.344 6.687 1.654 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.672 6.557 2.272 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.947 6.990 0.506 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.598 4.812 2.994 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.180 4.069 2.548 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.667 5.469 -0.283 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.098 7.212 -0.668 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.661 7.715 -0.062 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.992 8.370 2.025 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.051 7.574 2.896 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.028 10.085 -0.111 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.381 10.672 1.533 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.301 4.056 1.457 0.00 0.00 H+0 HETATM 143 H UNK 0 0.299 6.537 -0.018 0.00 0.00 H+0 HETATM 144 H UNK 0 1.845 6.137 1.759 0.00 0.00 H+0 HETATM 145 H UNK 0 1.539 4.370 1.699 0.00 0.00 H+0 HETATM 146 H UNK 0 0.304 5.481 2.375 0.00 0.00 H+0 HETATM 147 H UNK 0 1.238 4.023 -1.151 0.00 0.00 H+0 HETATM 148 H UNK 0 3.211 7.192 0.124 0.00 0.00 H+0 HETATM 149 H UNK 0 5.111 5.955 -1.842 0.00 0.00 H+0 HETATM 150 H UNK 0 5.596 7.214 -0.693 0.00 0.00 H+0 HETATM 151 H UNK 0 4.592 8.662 -4.151 0.00 0.00 H+0 HETATM 152 H UNK 0 5.966 8.797 -3.036 0.00 0.00 H+0 HETATM 153 H UNK 0 5.040 6.067 1.237 0.00 0.00 H+0 HETATM 154 H UNK 0 4.205 3.504 -1.105 0.00 0.00 H+0 HETATM 155 H UNK 0 6.040 1.958 -1.157 0.00 0.00 H+0 HETATM 156 H UNK 0 6.495 3.535 -0.549 0.00 0.00 H+0 HETATM 157 H UNK 0 8.289 0.959 1.483 0.00 0.00 H+0 HETATM 158 H UNK 0 8.556 2.202 0.203 0.00 0.00 H+0 HETATM 159 H UNK 0 2.597 2.430 0.633 0.00 0.00 H+0 HETATM 160 H UNK 0 5.261 -0.293 0.111 0.00 0.00 H+0 HETATM 161 H UNK 0 2.783 -1.919 -0.685 0.00 0.00 H+0 HETATM 162 H UNK 0 4.379 -2.585 -0.263 0.00 0.00 H+0 HETATM 163 H UNK 0 4.119 -2.384 -2.656 0.00 0.00 H+0 HETATM 164 H UNK 0 3.788 -0.652 -2.592 0.00 0.00 H+0 HETATM 165 H UNK 0 6.007 -1.126 -3.285 0.00 0.00 H+0 HETATM 166 H UNK 0 6.162 -0.309 -1.708 0.00 0.00 H+0 HETATM 167 H UNK 0 6.319 -3.318 -2.222 0.00 0.00 H+0 HETATM 168 H UNK 0 6.382 -2.567 -0.606 0.00 0.00 H+0 HETATM 169 H UNK 0 8.310 -1.942 -2.922 0.00 0.00 H+0 HETATM 170 H UNK 0 8.304 -1.180 -1.286 0.00 0.00 H+0 HETATM 171 H UNK 0 8.681 -3.333 -0.254 0.00 0.00 H+0 HETATM 172 H UNK 0 8.567 -4.213 -1.782 0.00 0.00 H+0 HETATM 173 H UNK 0 10.686 -2.733 -2.513 0.00 0.00 H+0 HETATM 174 H UNK 0 10.631 -2.159 -0.815 0.00 0.00 H+0 HETATM 175 H UNK 0 10.847 -5.136 -1.576 0.00 0.00 H+0 HETATM 176 H UNK 0 10.879 -5.406 0.621 0.00 0.00 H+0 HETATM 177 H UNK 0 12.812 -3.147 -0.340 0.00 0.00 H+0 HETATM 178 H UNK 0 12.967 -3.781 -1.998 0.00 0.00 H+0 HETATM 179 H UNK 0 12.921 -5.456 0.583 0.00 0.00 H+0 HETATM 180 H UNK 0 12.930 -6.147 -1.051 0.00 0.00 H+0 HETATM 181 H UNK 0 14.942 -4.194 0.213 0.00 0.00 H+0 HETATM 182 H UNK 0 15.103 -4.772 -1.477 0.00 0.00 H+0 HETATM 183 H UNK 0 16.576 -6.010 0.035 0.00 0.00 H+0 HETATM 184 H UNK 0 15.283 -7.093 -0.665 0.00 0.00 H+0 HETATM 185 H UNK 0 15.717 -7.514 1.721 0.00 0.00 H+0 HETATM 186 H UNK 0 14.032 -6.908 1.504 0.00 0.00 H+0 HETATM 187 H UNK 0 15.873 -5.830 3.330 0.00 0.00 H+0 HETATM 188 H UNK 0 16.116 -4.787 1.855 0.00 0.00 H+0 HETATM 189 H UNK 0 14.469 -4.961 2.627 0.00 0.00 H+0 HETATM 190 H UNK 0 4.579 -0.350 2.316 0.00 0.00 H+0 HETATM 191 H UNK 0 1.209 -0.980 0.904 0.00 0.00 H+0 HETATM 192 H UNK 0 0.956 -1.062 2.644 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.192 -2.948 2.210 0.00 0.00 H+0 HETATM 194 H UNK 0 1.437 -3.665 2.295 0.00 0.00 H+0 HETATM 195 H UNK 0 1.296 -4.134 -0.012 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.907 -1.957 0.755 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.230 -3.711 0.420 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.410 -3.035 -2.033 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 106 CONECT 8 7 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 13 113 CONECT 12 11 114 CONECT 13 11 14 115 116 CONECT 14 13 15 117 118 CONECT 15 14 16 90 119 CONECT 16 15 17 120 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 23 121 CONECT 20 19 21 22 122 CONECT 21 20 123 124 125 CONECT 22 20 126 CONECT 23 19 24 127 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 128 CONECT 27 26 28 29 129 CONECT 28 27 130 131 132 CONECT 29 27 133 CONECT 30 26 31 134 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 40 135 CONECT 34 33 35 136 137 CONECT 35 34 36 37 138 CONECT 36 35 139 CONECT 37 35 38 39 CONECT 38 37 140 141 CONECT 39 37 CONECT 40 33 41 142 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 143 CONECT 44 43 144 145 146 CONECT 45 43 46 147 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 148 CONECT 49 48 50 149 150 CONECT 50 49 51 52 CONECT 51 50 151 152 CONECT 52 50 CONECT 53 48 54 153 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 154 CONECT 57 56 58 155 156 CONECT 58 57 59 60 CONECT 59 58 157 158 CONECT 60 58 CONECT 61 56 62 159 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 80 160 CONECT 65 64 66 161 162 CONECT 66 65 67 163 164 CONECT 67 66 68 165 166 CONECT 68 67 69 167 168 CONECT 69 68 70 169 170 CONECT 70 69 71 171 172 CONECT 71 70 72 173 174 CONECT 72 71 73 74 175 CONECT 73 72 176 CONECT 74 72 75 177 178 CONECT 75 74 76 179 180 CONECT 76 75 77 181 182 CONECT 77 76 78 183 184 CONECT 78 77 79 185 186 CONECT 79 78 187 188 189 CONECT 80 64 81 190 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 191 192 CONECT 84 83 85 193 194 CONECT 85 84 86 195 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 196 197 CONECT 89 88 90 198 CONECT 90 89 91 15 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 15 CONECT 120 16 CONECT 121 19 CONECT 122 20 CONECT 123 21 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 23 CONECT 128 26 CONECT 129 27 CONECT 130 28 CONECT 131 28 CONECT 132 28 CONECT 133 29 CONECT 134 30 CONECT 135 33 CONECT 136 34 CONECT 137 34 CONECT 138 35 CONECT 139 36 CONECT 140 38 CONECT 141 38 CONECT 142 40 CONECT 143 43 CONECT 144 44 CONECT 145 44 CONECT 146 44 CONECT 147 45 CONECT 148 48 CONECT 149 49 CONECT 150 49 CONECT 151 51 CONECT 152 51 CONECT 153 53 CONECT 154 56 CONECT 155 57 CONECT 156 57 CONECT 157 59 CONECT 158 59 CONECT 159 61 CONECT 160 64 CONECT 161 65 CONECT 162 65 CONECT 163 66 CONECT 164 66 CONECT 165 67 CONECT 166 67 CONECT 167 68 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 70 CONECT 172 70 CONECT 173 71 CONECT 174 71 CONECT 175 72 CONECT 176 73 CONECT 177 74 CONECT 178 74 CONECT 179 75 CONECT 180 75 CONECT 181 76 CONECT 182 76 CONECT 183 77 CONECT 184 77 CONECT 185 78 CONECT 186 78 CONECT 187 79 CONECT 188 79 CONECT 189 79 CONECT 190 80 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 84 CONECT 195 85 CONECT 196 88 CONECT 197 88 CONECT 198 89 MASTER 0 0 0 0 0 0 0 0 198 0 396 0 END SMILES for NP0003570 (Arborcandin E)[H]O[C@@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0003570 (Arborcandin E)InChI=1S/C60H107N13O18/c1-6-8-10-12-13-14-16-21-25-39(77)27-28-41-54(85)65-34-49(82)64-30-29-48(81)67-40(26-22-18-15-17-20-24-38(76)23-19-11-9-7-2)55(86)70-44(33-47(62)80)57(88)71-43(32-46(61)79)56(87)66-35(3)53(84)69-42(31-45(78)52(63)83)58(89)72-51(37(5)75)60(91)73-50(36(4)74)59(90)68-41/h35-45,50-51,74-78H,6-34H2,1-5H3,(H2,61,79)(H2,62,80)(H2,63,83)(H,64,82)(H,65,85)(H,66,87)(H,67,81)(H,68,90)(H,69,84)(H,70,86)(H,71,88)(H,72,89)(H,73,91)/t35-,36-,37+,38-,39-,40+,41+,42-,43+,44-,45-,50+,51-/m1/s1 3D Structure for NP0003570 (Arborcandin E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H107N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1298.5890 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1297.78570 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[(2S,5R,8S,11R,14R,17R,20S,23S)-5,8-bis(carbamoylmethyl)-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8R)-8-hydroxytetradecyl]-23-[(3R)-3-hydroxytridecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-[(2S,5R,8S,11R,14R,17R,20S,23S)-5,8-bis(carbamoylmethyl)-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8R)-8-hydroxytetradecyl]-23-[(3R)-3-hydroxytridecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-14-yl]-2-hydroxypropanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(O)CCC1NC(=O)C(NC(=O)C(NC(=O)C(CC(O)C(N)=O)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(O)CCCCCC)NC(=O)CCNC(=O)CNC1=O)C(C)O)C(C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H107N13O18/c1-6-8-10-12-13-14-16-21-25-39(77)27-28-41-54(85)65-34-49(82)64-30-29-48(81)67-40(26-22-18-15-17-20-24-38(76)23-19-11-9-7-2)55(86)70-44(33-47(62)80)57(88)71-43(32-46(61)79)56(87)66-35(3)53(84)69-42(31-45(78)52(63)83)58(89)72-51(37(5)75)60(91)73-50(36(4)74)59(90)68-41/h35-45,50-51,74-78H,6-34H2,1-5H3,(H2,61,79)(H2,62,80)(H2,63,83)(H,64,82)(H,65,85)(H,66,87)(H,67,81)(H,68,90)(H,69,84)(H,70,86)(H,71,88)(H,72,89)(H,73,91) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SOVWGDRIJQIPNA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA018433 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8009372 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9833649 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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