Showing NP-Card for Arborcandin C (NP0003568)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:47:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003568 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arborcandin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arborcandin C is found in Strain SANK 17397 and Unknown-fungus sp. 17397. Arborcandin C 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]-23-(3-hydroxydodecyl)-17,20-bis(1-hydroxyethyl)-2-(8-hydroxytetradecyl)-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 NP0003568 (Arborcandin C)
Mrv1652307012117103D
195195 0 0 0 0 999 V2000
-12.7820 8.5824 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7870 7.5369 1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.6998 5.1364 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.1066 3.1345 -0.6867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0573 3.8277 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 3.0257 0.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4919 2.4320 1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2190 1.0299 0.6534 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3035 0.7366 -0.7333 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9106 -0.6251 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.1781 5.0123 3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7914 6.3990 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0169 4.9898 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1360 5.3779 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8841 3.7549 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8382 1.1141 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0003568 (Arborcandin C)
RDKit 3D
195195 0 0 0 0 0 0 0 0999 V2000
-12.7820 8.5824 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7870 7.5369 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003568 (Arborcandin C)
Mrv1652307012117103D
195195 0 0 0 0 999 V2000
-12.7820 8.5824 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0634 -4.9146 -1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 -3.5610 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 -3.0436 -1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -2.5878 0.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9814 -3.2400 1.4627 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2764 -3.8464 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 -4.5442 2.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 -3.7363 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -1.8988 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -0.6449 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -0.6876 -1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8922 0.6961 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3357 0.8281 0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4752 2.2530 0.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7476 2.6875 1.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0201 2.7246 0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5665 1.5066 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9432 1.5663 -0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3932 2.4261 -1.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5091 3.8781 -1.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4381 4.6837 -1.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7797 4.4717 -1.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0524 4.1618 0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3432 4.8988 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6619 4.6064 2.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9326 5.3201 2.5579 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0645 4.8328 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 1.6729 -1.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 2.5462 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 3.7723 -1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 2.1237 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7814 2.1229 0.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5441 2.6940 0.3174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 2.2599 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 3.1642 -0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.8456 -0.6078 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7421 0.2539 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 0.7019 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 0.8796 2.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2629 9.5561 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2564 8.2926 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5619 8.7370 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7475 7.4697 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0796 6.5414 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6501 7.2703 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1584 8.9665 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9505 7.0841 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2918 8.8064 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3915 8.5099 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9846 9.4408 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 7.7485 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1485 8.1917 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9426 6.1507 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 5.9000 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8149 5.2406 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7509 5.3435 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2785 3.0719 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5506 3.7131 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 2.1283 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1827 3.7600 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6443 2.4660 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 4.0296 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 3.0909 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 2.5997 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 0.3165 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8867 1.3998 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -1.5244 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2671 -0.8931 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0348 -1.8304 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8679 -3.0397 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8862 -2.5533 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -0.0137 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1820 -2.8551 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -4.2275 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4455 -3.5001 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 -4.9970 3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 -5.9254 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6933 -6.2878 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1692 -5.2327 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 -6.5249 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -5.8720 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 -7.9742 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -8.5795 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 -9.4950 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -8.1652 3.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 -9.6376 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -10.6825 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 -5.5221 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -6.5456 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 -4.2859 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -4.5271 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 -5.8629 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -3.6186 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -5.7628 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -7.5754 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 -7.4503 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 -5.2529 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -5.5984 -4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8770 -5.5892 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 -1.8261 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -2.3943 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -3.8877 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 -4.1169 3.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 -5.4759 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -2.4684 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 0.9962 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 0.2148 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 0.6153 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 2.9552 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 2.4388 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 2.0776 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6291 3.7348 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7888 3.2343 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7887 3.5051 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5398 0.7013 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9543 1.1228 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1908 0.4753 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 1.5488 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3714 2.0002 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6584 2.1866 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7229 4.1262 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 5.2080 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6348 4.1241 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6504 5.5816 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2738 4.5155 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3213 3.0883 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1446 4.5383 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1928 5.9830 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8396 4.8979 2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7746 3.4986 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1781 5.0123 3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7914 6.3990 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0169 4.9898 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1360 5.3779 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8841 3.7549 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.7216 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 2.8764 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 1.1406 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 1.1141 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 2.7516 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 3.5032 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 0.6971 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 0.3135 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3002 -0.6608 0.8930 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
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
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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19 20 1 0 0 0 0
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 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
71 73 1 0 0 0 0
73 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
63 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 14 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 0 0 0 0
5101 1 0 0 0 0
6102 1 0 0 0 0
6103 1 0 0 0 0
7104 1 0 0 0 0
7105 1 0 0 0 0
8106 1 0 0 0 0
8107 1 0 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
10110 1 6 0 0 0
11111 1 0 0 0 0
12112 1 0 0 0 0
12113 1 0 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
14116 1 1 0 0 0
15117 1 0 0 0 0
18118 1 1 0 0 0
19119 1 6 0 0 0
20120 1 0 0 0 0
20121 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
22124 1 0 0 0 0
25125 1 1 0 0 0
26126 1 1 0 0 0
27127 1 0 0 0 0
27128 1 0 0 0 0
27129 1 0 0 0 0
28130 1 0 0 0 0
29131 1 0 0 0 0
32132 1 1 0 0 0
33133 1 0 0 0 0
33134 1 0 0 0 0
34135 1 1 0 0 0
35136 1 0 0 0 0
37137 1 0 0 0 0
37138 1 0 0 0 0
39139 1 0 0 0 0
42140 1 1 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
43143 1 0 0 0 0
44144 1 0 0 0 0
47145 1 1 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
52150 1 0 0 0 0
55151 1 1 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
60156 1 0 0 0 0
63157 1 1 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 0 0 0 0
66163 1 0 0 0 0
67164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
69169 1 0 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 6 0 0 0
72173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
77182 1 0 0 0 0
77183 1 0 0 0 0
78184 1 0 0 0 0
78185 1 0 0 0 0
78186 1 0 0 0 0
79187 1 0 0 0 0
82188 1 0 0 0 0
82189 1 0 0 0 0
83190 1 0 0 0 0
83191 1 0 0 0 0
84192 1 0 0 0 0
87193 1 0 0 0 0
87194 1 0 0 0 0
88195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003568
> <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])[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/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,49+,50+/m0/s1
> <INCHI_KEY>
AHATVKJRQUTSJV-UHFFFAOYSA-N
> <FORMULA>
C59H105N13O18
> <MOLECULAR_WEIGHT>
1284.562
> <EXACT_MASS>
1283.770053593
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
138.5219606766725
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-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>
0.56
> <JCHEM_LOGP>
-4.475719532333333
> <ALOGPS_LOGS>
-4.92
> <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>
323.9960000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-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 NP0003568 (Arborcandin C)
RDKit 3D
195195 0 0 0 0 0 0 0 0999 V2000
-12.7820 8.5824 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7870 7.5369 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4322 7.9401 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5343 7.9685 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2232 8.3534 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0128 7.5902 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8292 6.1824 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 5.1364 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4507 3.7300 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1066 3.1345 -0.6867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0573 3.8277 -1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 3.0257 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 2.4320 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 1.0299 0.6534 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3035 0.7366 -0.7333 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003568 (Arborcandin C)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 -12.782 8.582 1.165 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.787 7.537 1.625 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.432 7.940 1.055 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.534 7.968 -0.447 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.223 8.353 -1.040 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.013 7.590 -0.769 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.829 6.182 -1.154 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.700 5.136 -0.566 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.451 3.730 -0.980 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.107 3.135 -0.687 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.057 3.828 -1.334 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.824 3.026 0.771 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.492 2.432 1.056 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.219 1.030 0.653 0.00 0.00 C+0 HETATM 15 N UNK 0 -5.303 0.737 -0.733 0.00 0.00 N+0 HETATM 16 C UNK 0 -5.912 -0.421 -1.282 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.911 -0.625 -2.547 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.595 -1.485 -0.466 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.076 -1.097 -0.505 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.991 -2.221 -0.143 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.354 0.074 0.149 0.00 0.00 O+0 HETATM 22 N UNK 0 -6.472 -2.732 -1.188 0.00 0.00 N+0 HETATM 23 C UNK 0 -5.552 -3.769 -0.986 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.840 -4.113 -2.003 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.268 -4.540 0.235 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.340 -4.475 1.291 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.938 -5.481 2.377 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.508 -4.939 0.720 0.00 0.00 O+0 HETATM 29 N UNK 0 -5.163 -5.934 -0.175 0.00 0.00 N+0 HETATM 30 C UNK 0 -4.053 -6.567 -0.723 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.246 -7.275 -1.777 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.654 -6.538 -0.259 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.217 -7.914 0.147 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.990 -8.507 1.252 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.948 -7.736 2.413 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.352 -8.950 0.931 0.00 0.00 C+0 HETATM 37 N UNK 0 -4.645 -9.834 -0.156 0.00 0.00 N+0 HETATM 38 O UNK 0 -5.371 -8.580 1.599 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.782 -5.992 -1.301 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.389 -6.030 -1.334 0.00 0.00 C+0 HETATM 41 O UNK 0 0.179 -6.435 -2.410 0.00 0.00 O+0 HETATM 42 C UNK 0 0.554 -5.649 -0.253 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.144 -5.062 0.960 0.00 0.00 C+0 HETATM 44 N UNK 0 1.387 -4.606 -0.802 0.00 0.00 N+0 HETATM 45 C UNK 0 2.649 -4.771 -1.424 0.00 0.00 C+0 HETATM 46 O UNK 0 2.846 -4.186 -2.545 0.00 0.00 O+0 HETATM 47 C UNK 0 3.776 -5.567 -0.890 0.00 0.00 C+0 HETATM 48 C UNK 0 3.761 -6.923 -1.526 0.00 0.00 C+0 HETATM 49 C UNK 0 3.915 -6.960 -2.986 0.00 0.00 C+0 HETATM 50 N UNK 0 4.419 -5.864 -3.697 0.00 0.00 N+0 HETATM 51 O UNK 0 3.599 -7.989 -3.668 0.00 0.00 O+0 HETATM 52 N UNK 0 5.063 -4.915 -1.028 0.00 0.00 N+0 HETATM 53 C UNK 0 5.360 -3.561 -0.978 0.00 0.00 C+0 HETATM 54 O UNK 0 5.997 -3.044 -1.969 0.00 0.00 O+0 HETATM 55 C UNK 0 5.032 -2.588 0.107 0.00 0.00 C+0 HETATM 56 C UNK 0 4.981 -3.240 1.463 0.00 0.00 C+0 HETATM 57 C UNK 0 6.276 -3.846 1.784 0.00 0.00 C+0 HETATM 58 N UNK 0 6.554 -4.544 2.981 0.00 0.00 N+0 HETATM 59 O UNK 0 7.215 -3.736 0.923 0.00 0.00 O+0 HETATM 60 N UNK 0 3.780 -1.899 -0.114 0.00 0.00 N+0 HETATM 61 C UNK 0 3.561 -0.645 -0.710 0.00 0.00 C+0 HETATM 62 O UNK 0 2.983 -0.688 -1.859 0.00 0.00 O+0 HETATM 63 C UNK 0 3.892 0.696 -0.214 0.00 0.00 C+0 HETATM 64 C UNK 0 5.336 0.828 0.279 0.00 0.00 C+0 HETATM 65 C UNK 0 5.475 2.253 0.723 0.00 0.00 C+0 HETATM 66 C UNK 0 6.748 2.688 1.304 0.00 0.00 C+0 HETATM 67 C UNK 0 8.020 2.725 0.539 0.00 0.00 C+0 HETATM 68 C UNK 0 8.566 1.507 -0.037 0.00 0.00 C+0 HETATM 69 C UNK 0 9.943 1.566 -0.580 0.00 0.00 C+0 HETATM 70 C UNK 0 10.393 2.426 -1.656 0.00 0.00 C+0 HETATM 71 C UNK 0 10.509 3.878 -1.660 0.00 0.00 C+0 HETATM 72 O UNK 0 9.438 4.684 -1.442 0.00 0.00 O+0 HETATM 73 C UNK 0 11.780 4.472 -1.068 0.00 0.00 C+0 HETATM 74 C UNK 0 12.052 4.162 0.352 0.00 0.00 C+0 HETATM 75 C UNK 0 13.343 4.899 0.724 0.00 0.00 C+0 HETATM 76 C UNK 0 13.662 4.606 2.166 0.00 0.00 C+0 HETATM 77 C UNK 0 14.933 5.320 2.558 0.00 0.00 C+0 HETATM 78 C UNK 0 16.064 4.833 1.683 0.00 0.00 C+0 HETATM 79 N UNK 0 3.737 1.673 -1.260 0.00 0.00 N+0 HETATM 80 C UNK 0 2.639 2.546 -1.404 0.00 0.00 C+0 HETATM 81 O UNK 0 2.868 3.772 -1.706 0.00 0.00 O+0 HETATM 82 C UNK 0 1.236 2.124 -1.226 0.00 0.00 C+0 HETATM 83 C UNK 0 0.781 2.123 0.204 0.00 0.00 C+0 HETATM 84 N UNK 0 -0.544 2.694 0.317 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.683 2.260 -0.408 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.428 3.164 -0.930 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.076 0.846 -0.608 0.00 0.00 C+0 HETATM 88 N UNK 0 -2.742 0.254 0.532 0.00 0.00 N+0 HETATM 89 C UNK 0 -3.855 0.702 1.215 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.785 0.880 2.479 0.00 0.00 O+0 HETATM 91 H UNK 0 -12.263 9.556 0.970 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.256 8.293 0.194 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.562 8.737 1.931 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.748 7.470 2.718 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.080 6.541 1.226 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.650 7.270 1.447 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.158 8.966 1.387 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.950 7.084 -0.915 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.292 8.806 -0.698 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.392 8.510 -2.167 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.985 9.441 -0.728 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.761 7.749 0.340 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.149 8.192 -1.252 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.943 6.151 -2.295 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.721 5.900 -1.062 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.815 5.241 0.546 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.751 5.343 -0.938 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.278 3.072 -0.636 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.551 3.713 -2.108 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.114 2.128 -1.138 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.183 3.760 -2.305 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.644 2.466 1.288 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.829 4.030 1.281 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.709 3.091 0.548 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.218 2.600 2.156 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.885 0.317 1.261 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.887 1.400 -1.418 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.209 -1.524 0.548 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.267 -0.893 -1.601 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.035 -1.830 -0.313 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.868 -3.040 -0.868 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.886 -2.553 0.919 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.278 -0.014 1.140 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.182 -2.855 -1.981 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.314 -4.228 0.720 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.446 -3.500 1.785 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.949 -4.997 3.386 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.963 -5.925 2.171 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.693 -6.288 2.437 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.169 -5.233 1.385 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.038 -6.525 -0.048 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.647 -5.872 0.638 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.112 -7.974 0.306 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.380 -8.579 -0.762 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.439 -9.495 1.501 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.584 -8.165 3.062 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.461 -9.638 -0.799 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.092 -10.682 -0.361 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.297 -5.522 -2.107 0.00 0.00 H+0 HETATM 140 H UNK 0 1.114 -6.546 0.083 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.866 -4.286 0.712 0.00 0.00 H+0 HETATM 142 H UNK 0 0.681 -4.527 1.524 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.471 -5.863 1.622 0.00 0.00 H+0 HETATM 144 H UNK 0 1.007 -3.619 -0.730 0.00 0.00 H+0 HETATM 145 H UNK 0 3.638 -5.763 0.214 0.00 0.00 H+0 HETATM 146 H UNK 0 4.591 -7.575 -1.103 0.00 0.00 H+0 HETATM 147 H UNK 0 2.787 -7.450 -1.305 0.00 0.00 H+0 HETATM 148 H UNK 0 5.214 -5.253 -3.442 0.00 0.00 H+0 HETATM 149 H UNK 0 3.955 -5.598 -4.618 0.00 0.00 H+0 HETATM 150 H UNK 0 5.877 -5.589 -1.187 0.00 0.00 H+0 HETATM 151 H UNK 0 5.866 -1.826 0.187 0.00 0.00 H+0 HETATM 152 H UNK 0 4.847 -2.394 2.202 0.00 0.00 H+0 HETATM 153 H UNK 0 4.110 -3.888 1.622 0.00 0.00 H+0 HETATM 154 H UNK 0 6.301 -4.117 3.887 0.00 0.00 H+0 HETATM 155 H UNK 0 7.005 -5.476 2.974 0.00 0.00 H+0 HETATM 156 H UNK 0 2.934 -2.468 0.234 0.00 0.00 H+0 HETATM 157 H UNK 0 3.271 0.996 0.663 0.00 0.00 H+0 HETATM 158 H UNK 0 5.491 0.215 1.194 0.00 0.00 H+0 HETATM 159 H UNK 0 5.949 0.615 -0.569 0.00 0.00 H+0 HETATM 160 H UNK 0 5.105 2.955 -0.090 0.00 0.00 H+0 HETATM 161 H UNK 0 4.681 2.439 1.532 0.00 0.00 H+0 HETATM 162 H UNK 0 6.883 2.078 2.265 0.00 0.00 H+0 HETATM 163 H UNK 0 6.629 3.735 1.742 0.00 0.00 H+0 HETATM 164 H UNK 0 8.789 3.234 1.150 0.00 0.00 H+0 HETATM 165 H UNK 0 7.789 3.505 -0.282 0.00 0.00 H+0 HETATM 166 H UNK 0 8.540 0.701 0.746 0.00 0.00 H+0 HETATM 167 H UNK 0 7.954 1.123 -0.927 0.00 0.00 H+0 HETATM 168 H UNK 0 10.191 0.475 -0.978 0.00 0.00 H+0 HETATM 169 H UNK 0 10.683 1.549 0.307 0.00 0.00 H+0 HETATM 170 H UNK 0 11.371 2.000 -2.126 0.00 0.00 H+0 HETATM 171 H UNK 0 9.658 2.187 -2.546 0.00 0.00 H+0 HETATM 172 H UNK 0 10.723 4.126 -2.822 0.00 0.00 H+0 HETATM 173 H UNK 0 9.499 5.208 -0.593 0.00 0.00 H+0 HETATM 174 H UNK 0 12.635 4.124 -1.690 0.00 0.00 H+0 HETATM 175 H UNK 0 11.650 5.582 -1.172 0.00 0.00 H+0 HETATM 176 H UNK 0 11.274 4.516 1.051 0.00 0.00 H+0 HETATM 177 H UNK 0 12.321 3.088 0.476 0.00 0.00 H+0 HETATM 178 H UNK 0 14.145 4.538 0.071 0.00 0.00 H+0 HETATM 179 H UNK 0 13.193 5.983 0.626 0.00 0.00 H+0 HETATM 180 H UNK 0 12.840 4.898 2.830 0.00 0.00 H+0 HETATM 181 H UNK 0 13.775 3.499 2.288 0.00 0.00 H+0 HETATM 182 H UNK 0 15.178 5.012 3.596 0.00 0.00 H+0 HETATM 183 H UNK 0 14.791 6.399 2.497 0.00 0.00 H+0 HETATM 184 H UNK 0 17.017 4.990 2.225 0.00 0.00 H+0 HETATM 185 H UNK 0 16.136 5.378 0.739 0.00 0.00 H+0 HETATM 186 H UNK 0 15.884 3.755 1.460 0.00 0.00 H+0 HETATM 187 H UNK 0 4.527 1.722 -1.970 0.00 0.00 H+0 HETATM 188 H UNK 0 0.578 2.876 -1.761 0.00 0.00 H+0 HETATM 189 H UNK 0 0.992 1.141 -1.684 0.00 0.00 H+0 HETATM 190 H UNK 0 0.838 1.114 0.669 0.00 0.00 H+0 HETATM 191 H UNK 0 1.494 2.752 0.773 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.699 3.503 0.991 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.623 0.697 -1.568 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.092 0.314 -0.797 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.300 -0.661 0.893 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 96 97 CONECT 4 3 5 98 99 CONECT 5 4 6 100 101 CONECT 6 5 7 102 103 CONECT 7 6 8 104 105 CONECT 8 7 9 106 107 CONECT 9 8 10 108 109 CONECT 10 9 11 12 110 CONECT 11 10 111 CONECT 12 10 13 112 113 CONECT 13 12 14 114 115 CONECT 14 13 15 89 116 CONECT 15 14 16 117 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 118 CONECT 19 18 20 21 119 CONECT 20 19 120 121 122 CONECT 21 19 123 CONECT 22 18 23 124 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 125 CONECT 26 25 27 28 126 CONECT 27 26 127 128 129 CONECT 28 26 130 CONECT 29 25 30 131 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 39 132 CONECT 33 32 34 133 134 CONECT 34 33 35 36 135 CONECT 35 34 136 CONECT 36 34 37 38 CONECT 37 36 137 138 CONECT 38 36 CONECT 39 32 40 139 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 140 CONECT 43 42 141 142 143 CONECT 44 42 45 144 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 145 CONECT 48 47 49 146 147 CONECT 49 48 50 51 CONECT 50 49 148 149 CONECT 51 49 CONECT 52 47 53 150 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 151 CONECT 56 55 57 152 153 CONECT 57 56 58 59 CONECT 58 57 154 155 CONECT 59 57 CONECT 60 55 61 156 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 79 157 CONECT 64 63 65 158 159 CONECT 65 64 66 160 161 CONECT 66 65 67 162 163 CONECT 67 66 68 164 165 CONECT 68 67 69 166 167 CONECT 69 68 70 168 169 CONECT 70 69 71 170 171 CONECT 71 70 72 73 172 CONECT 72 71 173 CONECT 73 71 74 174 175 CONECT 74 73 75 176 177 CONECT 75 74 76 178 179 CONECT 76 75 77 180 181 CONECT 77 76 78 182 183 CONECT 78 77 184 185 186 CONECT 79 63 80 187 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 188 189 CONECT 83 82 84 190 191 CONECT 84 83 85 192 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 193 194 CONECT 88 87 89 195 CONECT 89 88 90 14 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 5 CONECT 102 6 CONECT 103 6 CONECT 104 7 CONECT 105 7 CONECT 106 8 CONECT 107 8 CONECT 108 9 CONECT 109 9 CONECT 110 10 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 14 CONECT 117 15 CONECT 118 18 CONECT 119 19 CONECT 120 20 CONECT 121 20 CONECT 122 20 CONECT 123 21 CONECT 124 22 CONECT 125 25 CONECT 126 26 CONECT 127 27 CONECT 128 27 CONECT 129 27 CONECT 130 28 CONECT 131 29 CONECT 132 32 CONECT 133 33 CONECT 134 33 CONECT 135 34 CONECT 136 35 CONECT 137 37 CONECT 138 37 CONECT 139 39 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 43 CONECT 144 44 CONECT 145 47 CONECT 146 48 CONECT 147 48 CONECT 148 50 CONECT 149 50 CONECT 150 52 CONECT 151 55 CONECT 152 56 CONECT 153 56 CONECT 154 58 CONECT 155 58 CONECT 156 60 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 65 CONECT 162 66 CONECT 163 66 CONECT 164 67 CONECT 165 67 CONECT 166 68 CONECT 167 68 CONECT 168 69 CONECT 169 69 CONECT 170 70 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 73 CONECT 176 74 CONECT 177 74 CONECT 178 75 CONECT 179 75 CONECT 180 76 CONECT 181 76 CONECT 182 77 CONECT 183 77 CONECT 184 78 CONECT 185 78 CONECT 186 78 CONECT 187 79 CONECT 188 82 CONECT 189 82 CONECT 190 83 CONECT 191 83 CONECT 192 84 CONECT 193 87 CONECT 194 87 CONECT 195 88 MASTER 0 0 0 0 0 0 0 0 195 0 390 0 END SMILES for NP0003568 (Arborcandin C)[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])[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 NP0003568 (Arborcandin C)InChI=1S/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,49+,50+/m0/s1 3D Structure for NP0003568 (Arborcandin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H105N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1284.5620 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1283.77005 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-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-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(carbamoylmethyl)-23-[(3R)-3-hydroxydodecyl]-20-[(1R)-1-hydroxyethyl]-17-[(1S)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-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 | CCCCCCCCCC(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/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHATVKJRQUTSJV-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA019887 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8117445 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9941831 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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