Showing NP-Card for Arborcandin F (NP0003571)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:47:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003571 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arborcandin F | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arborcandin F is found in Strain SANK 17397 and Unknown-fungus sp. 17397. 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)-23-(3-hydroxytetradecyl)-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 NP0003571 (Arborcandin F)
Mrv1652307012117103D
201201 0 0 0 0 999 V2000
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85197 1 0 0 0 0
86198 1 0 0 0 0
89199 1 0 0 0 0
89200 1 0 0 0 0
90201 1 0 0 0 0
M END
3D MOL for NP0003571 (Arborcandin F)
RDKit 3D
201201 0 0 0 0 0 0 0 0999 V2000
-14.9583 -7.7829 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7359 3.8870 -1.4444 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 3.9047 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 3.6245 -3.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 4.2252 -2.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4042 5.6910 -2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1884 7.4629 -2.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.6185 3.8729 -0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 2.5631 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 2.2813 0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.4620 -0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9284 1.9863 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 2.5151 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9793 3.0454 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2326 2.5261 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 0.7805 -2.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -0.5144 -2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2064 -2.1596 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1580 -3.5302 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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62 63 1 0
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91 92 2 0
91 16 1 0
1 93 1 0
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4100 1 0
4101 1 0
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9110 1 0
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10112 1 0
10113 1 0
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11115 1 0
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13117 1 0
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15120 1 0
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17123 1 0
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84195 1 0
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85197 1 0
86198 1 0
89199 1 0
89200 1 0
90201 1 0
M END
3D SDF for NP0003571 (Arborcandin F)
Mrv1652307012117103D
201201 0 0 0 0 999 V2000
-14.9583 -7.7829 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2000 -6.4645 -0.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9625 -6.5925 0.6388 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.8174 -7.8753 0.8591 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9856 -6.5993 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.7205 -4.8718 -0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4426 -3.7426 0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8646 -2.4162 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4549 -1.5197 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0079 -1.8622 -1.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6757 -0.5490 -0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3044 -0.7291 0.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8065 0.4018 1.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 1.5669 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 1.7670 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0316 2.6519 0.6056 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0432 3.2227 -0.3882 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7428 4.0651 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 2.0738 -1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 3.6088 1.4367 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 4.7196 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 4.7299 3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 5.9248 1.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5266 6.9377 1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5901 7.2572 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 8.0094 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 6.6197 2.6676 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 6.4166 2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 6.2248 4.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 6.3996 1.8598 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.5332 9.0653 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 9.2934 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 9.7492 2.6096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 9.2425 4.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 5.1417 1.8357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 4.4036 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 3.1501 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 4.9546 -0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4752 6.0018 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 3.8870 -1.4444 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 3.9047 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 3.6245 -3.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 4.2252 -2.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4042 5.6910 -2.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8067 6.1124 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 7.4629 -2.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 5.3414 -1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 3.8729 -0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 2.5631 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 2.2813 0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.4620 -0.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9284 1.9863 -1.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6786 2.5151 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9793 3.0454 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2326 2.5261 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 0.7805 -2.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -0.5144 -2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 -0.6007 -3.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 -1.8135 -1.8258 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7419 -2.1419 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2064 -2.1596 -1.1678 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1291 -2.4664 -0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5929 -2.4355 -0.5342 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8801 -3.4400 -1.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1580 -3.5302 -2.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4165 -3.7391 -1.5095 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8446 -2.5927 -0.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9448 -1.4828 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2065 -2.6252 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6168 -3.6462 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6980 -5.0593 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2368 -5.9342 1.5512 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3015 -7.3574 1.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8302 -8.1978 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.0322 -1.5559 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -2.3303 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -3.4282 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -1.5122 0.9169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5015 -1.4854 1.5405 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5160 -1.3061 0.5246 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 -2.3272 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 -2.4051 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 -3.2806 0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5241 -3.0762 1.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 -1.9036 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -1.7771 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0376 -7.6031 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8702 -8.2859 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5196 -8.4664 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8374 -5.6439 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9106 -6.2051 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4439 -5.6315 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3161 -6.8564 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8826 -7.5049 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6581 -8.6253 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2118 -8.6389 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0726 -8.1700 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5124 -5.8439 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0607 -6.8683 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9575 -6.9126 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4920 -5.9825 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3807 -4.7963 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8566 -5.1590 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4152 -3.6461 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8179 -4.0509 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6196 -1.7996 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9797 -2.5077 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2701 -0.4556 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4095 -1.3366 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3092 -0.8366 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 -2.7910 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 -2.7097 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -2.1171 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4344 -0.3664 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 0.1846 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -0.8870 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 0.2561 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8256 2.2085 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 3.6465 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 4.2490 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 3.6074 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 5.0646 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0451 1.9071 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 3.4410 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8034 5.7526 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 6.4133 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 8.3332 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5428 6.7096 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 6.9603 3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 8.4464 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 7.2875 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 6.5854 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 7.4269 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 7.3529 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 9.6298 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 10.0027 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 9.6955 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 10.1264 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 4.7736 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 5.4678 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 6.0140 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 5.7211 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 7.0298 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 3.0027 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 3.6779 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 6.3666 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 5.8982 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 8.1916 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1699 7.7309 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 4.6666 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 0.6829 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 1.1047 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 2.6604 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 2.6287 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1538 3.8797 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1851 1.4103 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -2.6118 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -1.6332 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 -3.2379 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4629 -1.2476 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2786 -3.0071 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0594 -1.7656 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 -3.5307 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8526 -1.4325 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2050 -2.6430 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 -3.3387 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6071 -4.4814 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2981 -2.5872 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1530 -4.3759 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2348 -4.1271 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1548 -4.6192 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1521 -2.2449 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4129 -0.7675 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9236 -2.5593 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3452 -1.5656 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6419 -3.3366 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0020 -3.6480 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3815 -5.1312 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7052 -5.4850 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4970 -5.9074 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2102 -5.5767 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2832 -7.7166 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0090 -7.4844 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6482 -7.6272 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0567 -8.4557 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3184 -9.1258 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -1.9541 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.5146 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -2.0267 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -0.5874 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -2.3631 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -0.3237 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -3.3468 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -4.3475 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1195 -3.9799 1.0285 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
12 13 1 0 0 0 0
12 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 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
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 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
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 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
73 74 1 0 0 0 0
73 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
79 80 1 0 0 0 0
65 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 16 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 0 0 0 0
2 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 0 0 0 0
5103 1 0 0 0 0
6104 1 0 0 0 0
6105 1 0 0 0 0
7106 1 0 0 0 0
7107 1 0 0 0 0
8108 1 0 0 0 0
8109 1 0 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
10112 1 0 0 0 0
10113 1 0 0 0 0
11114 1 0 0 0 0
11115 1 0 0 0 0
12116 1 6 0 0 0
13117 1 0 0 0 0
14118 1 0 0 0 0
14119 1 0 0 0 0
15120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 6 0 0 0
17123 1 0 0 0 0
20124 1 6 0 0 0
21125 1 1 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
23129 1 0 0 0 0
24130 1 0 0 0 0
27131 1 6 0 0 0
28132 1 6 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
30136 1 0 0 0 0
31137 1 0 0 0 0
34138 1 6 0 0 0
35139 1 0 0 0 0
35140 1 0 0 0 0
36141 1 6 0 0 0
37142 1 0 0 0 0
39143 1 0 0 0 0
39144 1 0 0 0 0
41145 1 0 0 0 0
44146 1 1 0 0 0
45147 1 0 0 0 0
45148 1 0 0 0 0
45149 1 0 0 0 0
46150 1 0 0 0 0
49151 1 6 0 0 0
50152 1 0 0 0 0
50153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
54156 1 0 0 0 0
57157 1 1 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
60160 1 0 0 0 0
60161 1 0 0 0 0
62162 1 0 0 0 0
65163 1 6 0 0 0
66164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 0 0 0 0
67167 1 0 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
69170 1 0 0 0 0
69171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
72177 1 0 0 0 0
73178 1 1 0 0 0
74179 1 0 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
76182 1 0 0 0 0
76183 1 0 0 0 0
77184 1 0 0 0 0
77185 1 0 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
81193 1 0 0 0 0
84194 1 0 0 0 0
84195 1 0 0 0 0
85196 1 0 0 0 0
85197 1 0 0 0 0
86198 1 0 0 0 0
89199 1 0 0 0 0
89200 1 0 0 0 0
90201 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003571
> <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])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/C61H109N13O18/c1-6-8-10-12-13-14-15-17-22-26-40(78)28-29-42-55(86)66-35-50(83)65-31-30-49(82)68-41(27-23-19-16-18-21-25-39(77)24-20-11-9-7-2)56(87)71-45(34-48(63)81)58(89)72-44(33-47(62)80)57(88)67-36(3)54(85)70-43(32-46(79)53(64)84)59(90)73-52(38(5)76)61(92)74-51(37(4)75)60(91)69-42/h36-46,51-52,75-79H,6-35H2,1-5H3,(H2,62,80)(H2,63,81)(H2,64,84)(H,65,83)(H,66,86)(H,67,88)(H,68,82)(H,69,91)(H,70,85)(H,71,87)(H,72,89)(H,73,90)(H,74,92)/t36-,37-,38+,39+,40-,41+,42+,43+,44+,45-,46+,51-,52+/m0/s1
> <INCHI_KEY>
MQIALAPCCCRUBS-UHFFFAOYSA-N
> <FORMULA>
C61H109N13O18
> <MOLECULAR_WEIGHT>
1312.616
> <EXACT_MASS>
1311.801353722
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
142.2233860662326
> <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,20S,23R)-5,8-bis(carbamoylmethyl)-17-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-23-[(3S)-3-hydroxytetradecyl]-2-[(8R)-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>
0.98
> <JCHEM_LOGP>
-3.58658220233333
> <ALOGPS_LOGS>
-5.12
> <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>
333.1980000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.91e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2R,5S,8R,11S,14R,17R,20S,23R)-5,8-bis(carbamoylmethyl)-17-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-23-[(3S)-3-hydroxytetradecyl]-2-[(8R)-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 NP0003571 (Arborcandin F)
RDKit 3D
201201 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0003571 (Arborcandin F)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 -14.958 -7.783 -0.248 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.200 -6.465 -0.225 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.963 -6.593 0.639 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.081 -7.678 0.056 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.817 -7.875 0.859 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.986 -6.599 0.910 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.585 -6.158 -0.456 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.720 -4.872 -0.446 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.443 -3.743 0.152 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.865 -2.416 0.322 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.455 -1.520 -0.742 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.398 -1.782 -1.709 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.516 -2.842 -2.572 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.008 -1.862 -1.037 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.676 -0.549 -0.329 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.304 -0.729 0.258 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.807 0.402 1.001 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.411 1.567 1.417 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.456 1.767 2.692 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.032 2.652 0.606 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.043 3.223 -0.388 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.743 4.065 -1.410 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.560 2.074 -1.078 0.00 0.00 O+0 HETATM 24 N UNK 0 -5.693 3.609 1.437 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.211 4.720 2.136 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.358 4.730 3.421 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.537 5.925 1.601 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.527 6.938 1.061 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.590 7.257 2.059 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.827 8.009 0.578 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.795 6.620 2.668 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.409 6.417 2.888 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.004 6.225 4.092 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.358 6.400 1.860 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.350 7.513 1.998 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.916 8.890 1.887 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.533 9.065 0.637 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.859 9.293 2.926 0.00 0.00 C+0 HETATM 39 N UNK 0 -3.182 9.749 2.610 0.00 0.00 N+0 HETATM 40 O UNK 0 -1.504 9.242 4.126 0.00 0.00 O+0 HETATM 41 N UNK 0 -0.626 5.142 1.836 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.270 4.404 0.700 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.529 3.150 0.718 0.00 0.00 O+0 HETATM 44 C UNK 0 0.382 4.955 -0.524 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.475 6.002 -1.214 0.00 0.00 C+0 HETATM 46 N UNK 0 0.736 3.887 -1.444 0.00 0.00 N+0 HETATM 47 C UNK 0 1.754 3.905 -2.396 0.00 0.00 C+0 HETATM 48 O UNK 0 1.466 3.624 -3.601 0.00 0.00 O+0 HETATM 49 C UNK 0 3.196 4.225 -2.163 0.00 0.00 C+0 HETATM 50 C UNK 0 3.404 5.691 -2.477 0.00 0.00 C+0 HETATM 51 C UNK 0 4.807 6.112 -2.263 0.00 0.00 C+0 HETATM 52 N UNK 0 5.188 7.463 -2.532 0.00 0.00 N+0 HETATM 53 O UNK 0 5.693 5.341 -1.854 0.00 0.00 O+0 HETATM 54 N UNK 0 3.619 3.873 -0.835 0.00 0.00 N+0 HETATM 55 C UNK 0 3.798 2.563 -0.323 0.00 0.00 C+0 HETATM 56 O UNK 0 3.224 2.281 0.810 0.00 0.00 O+0 HETATM 57 C UNK 0 4.564 1.462 -0.920 0.00 0.00 C+0 HETATM 58 C UNK 0 5.928 1.986 -1.311 0.00 0.00 C+0 HETATM 59 C UNK 0 6.679 2.515 -0.167 0.00 0.00 C+0 HETATM 60 N UNK 0 7.979 3.045 -0.384 0.00 0.00 N+0 HETATM 61 O UNK 0 6.233 2.526 1.008 0.00 0.00 O+0 HETATM 62 N UNK 0 3.902 0.781 -2.000 0.00 0.00 N+0 HETATM 63 C UNK 0 4.054 -0.514 -2.482 0.00 0.00 C+0 HETATM 64 O UNK 0 4.438 -0.601 -3.713 0.00 0.00 O+0 HETATM 65 C UNK 0 3.848 -1.813 -1.826 0.00 0.00 C+0 HETATM 66 C UNK 0 4.742 -2.142 -0.683 0.00 0.00 C+0 HETATM 67 C UNK 0 6.206 -2.160 -1.168 0.00 0.00 C+0 HETATM 68 C UNK 0 7.129 -2.466 -0.044 0.00 0.00 C+0 HETATM 69 C UNK 0 8.593 -2.436 -0.534 0.00 0.00 C+0 HETATM 70 C UNK 0 8.880 -3.440 -1.582 0.00 0.00 C+0 HETATM 71 C UNK 0 10.158 -3.530 -2.264 0.00 0.00 C+0 HETATM 72 C UNK 0 11.416 -3.739 -1.510 0.00 0.00 C+0 HETATM 73 C UNK 0 11.845 -2.593 -0.691 0.00 0.00 C+0 HETATM 74 O UNK 0 11.945 -1.483 -1.650 0.00 0.00 O+0 HETATM 75 C UNK 0 13.207 -2.625 -0.091 0.00 0.00 C+0 HETATM 76 C UNK 0 13.617 -3.646 0.847 0.00 0.00 C+0 HETATM 77 C UNK 0 13.698 -5.059 0.386 0.00 0.00 C+0 HETATM 78 C UNK 0 14.237 -5.934 1.551 0.00 0.00 C+0 HETATM 79 C UNK 0 14.302 -7.357 1.044 0.00 0.00 C+0 HETATM 80 C UNK 0 14.830 -8.198 2.199 0.00 0.00 C+0 HETATM 81 N UNK 0 2.431 -2.032 -1.556 0.00 0.00 N+0 HETATM 82 C UNK 0 1.849 -2.330 -0.314 0.00 0.00 C+0 HETATM 83 O UNK 0 1.192 -3.428 -0.228 0.00 0.00 O+0 HETATM 84 C UNK 0 1.907 -1.512 0.917 0.00 0.00 C+0 HETATM 85 C UNK 0 0.501 -1.485 1.541 0.00 0.00 C+0 HETATM 86 N UNK 0 -0.516 -1.306 0.525 0.00 0.00 N+0 HETATM 87 C UNK 0 -1.384 -2.327 0.055 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.517 -2.405 -1.213 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.125 -3.281 0.875 0.00 0.00 C+0 HETATM 90 N UNK 0 -3.524 -3.076 1.021 0.00 0.00 N+0 HETATM 91 C UNK 0 -4.261 -1.904 1.165 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.015 -1.777 2.201 0.00 0.00 O+0 HETATM 93 H UNK 0 -16.038 -7.603 -0.431 0.00 0.00 H+0 HETATM 94 H UNK 0 -14.870 -8.286 0.758 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.520 -8.466 -1.000 0.00 0.00 H+0 HETATM 96 H UNK 0 -14.837 -5.644 0.196 0.00 0.00 H+0 HETATM 97 H UNK 0 -13.911 -6.205 -1.264 0.00 0.00 H+0 HETATM 98 H UNK 0 -12.444 -5.632 0.708 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.316 -6.856 1.656 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.883 -7.505 -1.019 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.658 -8.625 0.137 0.00 0.00 H+0 HETATM 102 H UNK 0 -10.212 -8.639 0.334 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.073 -8.170 1.880 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.512 -5.844 1.515 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.061 -6.868 1.466 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.957 -6.913 -0.967 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.492 -5.982 -1.069 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.381 -4.796 -1.477 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.857 -5.159 0.208 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.415 -3.646 -0.443 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.818 -4.051 1.200 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.620 -1.800 0.962 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.980 -2.508 1.075 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.270 -0.456 -0.349 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.409 -1.337 -1.385 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.309 -0.837 -2.362 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.806 -2.791 -3.235 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.075 -2.710 -0.337 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.303 -2.117 -1.825 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.434 -0.366 0.415 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.582 0.185 -1.154 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.633 -0.887 -0.633 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.772 0.256 1.267 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.826 2.208 -0.070 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.141 3.647 0.053 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.807 4.249 -1.081 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.744 3.607 -2.425 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.279 5.065 -1.454 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.045 1.907 -1.900 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.747 3.441 1.555 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.803 5.753 0.820 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.038 6.413 0.200 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.852 8.333 2.096 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.543 6.710 1.853 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.291 6.960 3.085 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.351 8.446 -0.138 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.290 7.287 3.301 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.868 6.585 0.883 0.00 0.00 H+0 HETATM 139 H UNK 0 0.042 7.427 3.059 0.00 0.00 H+0 HETATM 140 H UNK 0 0.543 7.353 1.368 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.057 9.630 1.861 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.748 10.003 0.469 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.912 9.695 3.347 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.447 10.126 1.683 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.348 4.774 2.795 0.00 0.00 H+0 HETATM 146 H UNK 0 1.341 5.468 -0.260 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.086 6.014 -2.278 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.523 5.721 -1.307 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.284 7.030 -0.854 0.00 0.00 H+0 HETATM 150 H UNK 0 0.142 3.003 -1.378 0.00 0.00 H+0 HETATM 151 H UNK 0 3.818 3.678 -2.911 0.00 0.00 H+0 HETATM 152 H UNK 0 2.731 6.367 -1.927 0.00 0.00 H+0 HETATM 153 H UNK 0 3.193 5.898 -3.559 0.00 0.00 H+0 HETATM 154 H UNK 0 4.453 8.192 -2.522 0.00 0.00 H+0 HETATM 155 H UNK 0 6.170 7.731 -2.735 0.00 0.00 H+0 HETATM 156 H UNK 0 3.801 4.667 -0.181 0.00 0.00 H+0 HETATM 157 H UNK 0 4.696 0.683 -0.110 0.00 0.00 H+0 HETATM 158 H UNK 0 6.508 1.105 -1.704 0.00 0.00 H+0 HETATM 159 H UNK 0 5.813 2.660 -2.165 0.00 0.00 H+0 HETATM 160 H UNK 0 8.823 2.629 0.056 0.00 0.00 H+0 HETATM 161 H UNK 0 8.154 3.880 -0.994 0.00 0.00 H+0 HETATM 162 H UNK 0 3.185 1.410 -2.493 0.00 0.00 H+0 HETATM 163 H UNK 0 4.113 -2.612 -2.616 0.00 0.00 H+0 HETATM 164 H UNK 0 4.594 -1.633 0.251 0.00 0.00 H+0 HETATM 165 H UNK 0 4.552 -3.238 -0.459 0.00 0.00 H+0 HETATM 166 H UNK 0 6.463 -1.248 -1.700 0.00 0.00 H+0 HETATM 167 H UNK 0 6.279 -3.007 -1.921 0.00 0.00 H+0 HETATM 168 H UNK 0 7.059 -1.766 0.803 0.00 0.00 H+0 HETATM 169 H UNK 0 6.986 -3.531 0.287 0.00 0.00 H+0 HETATM 170 H UNK 0 8.853 -1.433 -0.865 0.00 0.00 H+0 HETATM 171 H UNK 0 9.205 -2.643 0.403 0.00 0.00 H+0 HETATM 172 H UNK 0 8.080 -3.339 -2.394 0.00 0.00 H+0 HETATM 173 H UNK 0 8.607 -4.481 -1.157 0.00 0.00 H+0 HETATM 174 H UNK 0 10.298 -2.587 -2.919 0.00 0.00 H+0 HETATM 175 H UNK 0 10.153 -4.376 -3.055 0.00 0.00 H+0 HETATM 176 H UNK 0 12.235 -4.127 -2.154 0.00 0.00 H+0 HETATM 177 H UNK 0 11.155 -4.619 -0.808 0.00 0.00 H+0 HETATM 178 H UNK 0 11.152 -2.245 0.047 0.00 0.00 H+0 HETATM 179 H UNK 0 12.413 -0.768 -1.154 0.00 0.00 H+0 HETATM 180 H UNK 0 13.924 -2.559 -0.995 0.00 0.00 H+0 HETATM 181 H UNK 0 13.345 -1.566 0.347 0.00 0.00 H+0 HETATM 182 H UNK 0 14.642 -3.337 1.252 0.00 0.00 H+0 HETATM 183 H UNK 0 13.002 -3.648 1.806 0.00 0.00 H+0 HETATM 184 H UNK 0 14.382 -5.131 -0.473 0.00 0.00 H+0 HETATM 185 H UNK 0 12.705 -5.485 0.203 0.00 0.00 H+0 HETATM 186 H UNK 0 13.497 -5.907 2.369 0.00 0.00 H+0 HETATM 187 H UNK 0 15.210 -5.577 1.893 0.00 0.00 H+0 HETATM 188 H UNK 0 13.283 -7.717 0.813 0.00 0.00 H+0 HETATM 189 H UNK 0 15.009 -7.484 0.210 0.00 0.00 H+0 HETATM 190 H UNK 0 15.648 -7.627 2.726 0.00 0.00 H+0 HETATM 191 H UNK 0 14.057 -8.456 2.927 0.00 0.00 H+0 HETATM 192 H UNK 0 15.318 -9.126 1.847 0.00 0.00 H+0 HETATM 193 H UNK 0 1.816 -1.954 -2.427 0.00 0.00 H+0 HETATM 194 H UNK 0 2.311 -0.515 0.758 0.00 0.00 H+0 HETATM 195 H UNK 0 2.608 -2.027 1.638 0.00 0.00 H+0 HETATM 196 H UNK 0 0.481 -0.587 2.190 0.00 0.00 H+0 HETATM 197 H UNK 0 0.342 -2.363 2.181 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.590 -0.324 0.122 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.692 -3.347 1.924 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.972 -4.348 0.509 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.120 -3.980 1.028 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 96 97 CONECT 3 2 4 98 99 CONECT 4 3 5 100 101 CONECT 5 4 6 102 103 CONECT 6 5 7 104 105 CONECT 7 6 8 106 107 CONECT 8 7 9 108 109 CONECT 9 8 10 110 111 CONECT 10 9 11 112 113 CONECT 11 10 12 114 115 CONECT 12 11 13 14 116 CONECT 13 12 117 CONECT 14 12 15 118 119 CONECT 15 14 16 120 121 CONECT 16 15 17 91 122 CONECT 17 16 18 123 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 24 124 CONECT 21 20 22 23 125 CONECT 22 21 126 127 128 CONECT 23 21 129 CONECT 24 20 25 130 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 131 CONECT 28 27 29 30 132 CONECT 29 28 133 134 135 CONECT 30 28 136 CONECT 31 27 32 137 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 41 138 CONECT 35 34 36 139 140 CONECT 36 35 37 38 141 CONECT 37 36 142 CONECT 38 36 39 40 CONECT 39 38 143 144 CONECT 40 38 CONECT 41 34 42 145 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 146 CONECT 45 44 147 148 149 CONECT 46 44 47 150 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 151 CONECT 50 49 51 152 153 CONECT 51 50 52 53 CONECT 52 51 154 155 CONECT 53 51 CONECT 54 49 55 156 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 157 CONECT 58 57 59 158 159 CONECT 59 58 60 61 CONECT 60 59 160 161 CONECT 61 59 CONECT 62 57 63 162 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 81 163 CONECT 66 65 67 164 165 CONECT 67 66 68 166 167 CONECT 68 67 69 168 169 CONECT 69 68 70 170 171 CONECT 70 69 71 172 173 CONECT 71 70 72 174 175 CONECT 72 71 73 176 177 CONECT 73 72 74 75 178 CONECT 74 73 179 CONECT 75 73 76 180 181 CONECT 76 75 77 182 183 CONECT 77 76 78 184 185 CONECT 78 77 79 186 187 CONECT 79 78 80 188 189 CONECT 80 79 190 191 192 CONECT 81 65 82 193 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 194 195 CONECT 85 84 86 196 197 CONECT 86 85 87 198 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 199 200 CONECT 90 89 91 201 CONECT 91 90 92 16 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 2 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 5 CONECT 104 6 CONECT 105 6 CONECT 106 7 CONECT 107 7 CONECT 108 8 CONECT 109 8 CONECT 110 9 CONECT 111 9 CONECT 112 10 CONECT 113 10 CONECT 114 11 CONECT 115 11 CONECT 116 12 CONECT 117 13 CONECT 118 14 CONECT 119 14 CONECT 120 15 CONECT 121 15 CONECT 122 16 CONECT 123 17 CONECT 124 20 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 24 CONECT 131 27 CONECT 132 28 CONECT 133 29 CONECT 134 29 CONECT 135 29 CONECT 136 30 CONECT 137 31 CONECT 138 34 CONECT 139 35 CONECT 140 35 CONECT 141 36 CONECT 142 37 CONECT 143 39 CONECT 144 39 CONECT 145 41 CONECT 146 44 CONECT 147 45 CONECT 148 45 CONECT 149 45 CONECT 150 46 CONECT 151 49 CONECT 152 50 CONECT 153 50 CONECT 154 52 CONECT 155 52 CONECT 156 54 CONECT 157 57 CONECT 158 58 CONECT 159 58 CONECT 160 60 CONECT 161 60 CONECT 162 62 CONECT 163 65 CONECT 164 66 CONECT 165 66 CONECT 166 67 CONECT 167 67 CONECT 168 68 CONECT 169 68 CONECT 170 69 CONECT 171 69 CONECT 172 70 CONECT 173 70 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 72 CONECT 178 73 CONECT 179 74 CONECT 180 75 CONECT 181 75 CONECT 182 76 CONECT 183 76 CONECT 184 77 CONECT 185 77 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 79 CONECT 190 80 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 84 CONECT 195 84 CONECT 196 85 CONECT 197 85 CONECT 198 86 CONECT 199 89 CONECT 200 89 CONECT 201 90 MASTER 0 0 0 0 0 0 0 0 201 0 402 0 END SMILES for NP0003571 (Arborcandin F)[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])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 NP0003571 (Arborcandin F)InChI=1S/C61H109N13O18/c1-6-8-10-12-13-14-15-17-22-26-40(78)28-29-42-55(86)66-35-50(83)65-31-30-49(82)68-41(27-23-19-16-18-21-25-39(77)24-20-11-9-7-2)56(87)71-45(34-48(63)81)58(89)72-44(33-47(62)80)57(88)67-36(3)54(85)70-43(32-46(79)53(64)84)59(90)73-52(38(5)76)61(92)74-51(37(4)75)60(91)69-42/h36-46,51-52,75-79H,6-35H2,1-5H3,(H2,62,80)(H2,63,81)(H2,64,84)(H,65,83)(H,66,86)(H,67,88)(H,68,82)(H,69,91)(H,70,85)(H,71,87)(H,72,89)(H,73,90)(H,74,92)/t36-,37-,38+,39+,40-,41+,42+,43+,44+,45-,46+,51-,52+/m0/s1 3D Structure for NP0003571 (Arborcandin F) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H109N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1312.6160 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1311.80135 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[(2R,5S,8R,11S,14R,17R,20S,23R)-5,8-bis(carbamoylmethyl)-17-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-23-[(3S)-3-hydroxytetradecyl]-2-[(8R)-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,20S,23R)-5,8-bis(carbamoylmethyl)-17-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-23-[(3S)-3-hydroxytetradecyl]-2-[(8R)-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 | CCCCCCCCCCCC(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/C61H109N13O18/c1-6-8-10-12-13-14-15-17-22-26-40(78)28-29-42-55(86)66-35-50(83)65-31-30-49(82)68-41(27-23-19-16-18-21-25-39(77)24-20-11-9-7-2)56(87)71-45(34-48(63)81)58(89)72-44(33-47(62)80)57(88)67-36(3)54(85)70-43(32-46(79)53(64)84)59(90)73-52(38(5)76)61(92)74-51(37(4)75)60(91)69-42/h36-46,51-52,75-79H,6-35H2,1-5H3,(H2,62,80)(H2,63,81)(H2,64,84)(H,65,83)(H,66,86)(H,67,88)(H,68,82)(H,69,91)(H,70,85)(H,71,87)(H,72,89)(H,73,90)(H,74,92) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQIALAPCCCRUBS-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016652 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8052753 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9877076 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
