Showing NP-Card for Clonostachysin A (NP0005821)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005821 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clonostachysin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clonostachysin A belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Clonostachysin A is found in Clonostachys and Clonostachys rogersoniana. Based on a literature review very few articles have been published on Clonostachysin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005821 (Clonostachysin A)
Mrv1652307012118053D
159161 0 0 0 0 999 V2000
-8.0772 -2.6053 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1651 -1.4718 0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8670 -2.0867 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3799 -2.8044 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 -1.1009 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5714 -1.7388 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -0.9571 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 -2.9645 -1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -2.9411 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 -4.3057 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6381 -5.0327 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -5.1348 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -6.0174 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -5.1265 -0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -6.4124 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -3.9789 -0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2721 -3.5538 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -3.7475 1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -2.9988 1.2840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -1.7369 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -3.5222 1.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8119 -5.0150 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0715 -5.7647 1.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9743 -5.5473 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -7.2879 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 -2.9370 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -3.2021 -1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -2.0818 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -1.8948 -0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9534 -2.1628 0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1024 -1.8383 2.0041 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8696 -1.1112 1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3182 0.2283 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6012 0.4259 1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 1.3815 0.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 2.5940 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.6500 -0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1392 2.0332 -1.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8827 3.2565 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 4.4864 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 5.6676 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1815 5.6831 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8337 6.8697 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 6.8785 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7250 4.4575 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 3.2810 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 0.7316 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -0.3132 -1.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 0.8128 -1.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.8113 -1.7456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5821 1.1803 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 3.0918 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 4.0314 -1.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 3.5166 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 3.9441 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 3.6592 0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5541 5.0292 1.0323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0718 6.1523 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 5.2533 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 3.6942 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 4.2790 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 3.2086 -1.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 3.7539 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 2.1847 -0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4067 2.8957 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2956 2.0509 0.9934 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5329 2.8748 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 1.7790 2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 1.1289 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 1.3784 -2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 -0.1226 -1.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2706 -0.4879 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9770 -2.7816 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1160 -2.2754 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7819 -3.5099 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -0.8303 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9590 -0.8801 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 -2.8315 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 -2.6027 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -3.8902 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9387 -2.4599 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 -0.5592 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 -3.8141 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 -3.1158 -3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -2.0032 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 -4.3829 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -4.3925 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 -5.9980 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 -5.1111 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -7.2366 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -6.2536 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -6.6210 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 -4.0883 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -3.0914 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -1.6305 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 -1.7679 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.8754 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -3.2883 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -5.3307 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 -5.3587 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -5.6206 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6438 -6.4589 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -5.6777 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 -4.6381 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 -7.5979 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -7.4261 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -7.8373 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -0.8255 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 -2.5880 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2858 -3.2318 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8155 -1.4785 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6939 -2.7722 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 -1.1767 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -1.1916 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7391 2.6244 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 2.5663 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 3.5164 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 2.6471 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8854 1.2123 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 2.0746 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 4.4931 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5736 6.6493 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9245 6.3955 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 7.9145 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8545 6.3170 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 4.4813 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5183 2.3300 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.0013 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 1.9840 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 1.1265 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 0.1034 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 1.6506 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 3.5910 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 5.0595 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 3.5206 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 2.9069 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 5.0484 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 5.8504 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 6.7096 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 6.9151 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 4.3455 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 6.0624 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 5.5435 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 3.4563 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 3.4905 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 4.8798 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 1.7796 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 3.8855 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 3.1064 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 1.1582 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4208 2.4942 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3975 3.9336 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6994 2.8618 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 1.0039 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 2.6899 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 1.4393 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 -1.5070 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1153 0.2105 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 -0.3496 -3.0745 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
21 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 2 0 0 0 0
37 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
50 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
56 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 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
66 68 1 0 0 0 0
64 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 5 1 0 0 0 0
32 28 1 0 0 0 0
46 39 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 1 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 1 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 1 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 1 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
40121 1 0 0 0 0
41122 1 0 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 0 0 0 0
46127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 6 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 1 0 0 0
57137 1 1 0 0 0
58138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
64147 1 1 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
66150 1 6 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
67153 1 0 0 0 0
68154 1 0 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
M END
3D MOL for NP0005821 (Clonostachysin A)
RDKit 3D
159161 0 0 0 0 0 0 0 0999 V2000
-8.0772 -2.6053 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1651 -1.4718 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 -2.0867 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3799 -2.8044 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 -1.1009 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5714 -1.7388 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -0.9571 -0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 -2.9645 -1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -2.9411 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 -4.3057 -0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6381 -5.0327 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -5.1348 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -6.0174 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -5.1265 -0.6787 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -6.4124 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -3.9789 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 -3.5538 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -3.7475 1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -2.9988 1.2840 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -1.7369 2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 -3.5222 1.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8119 -5.0150 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 -5.7647 1.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9743 -5.5473 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -7.2879 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 -2.9370 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -3.2021 -1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -2.0818 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -1.8948 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 -2.1628 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 -1.8383 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 -1.1112 1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3182 0.2283 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6012 0.4259 1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 1.3815 0.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 2.5940 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.6500 -0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1392 2.0332 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8827 3.2565 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 4.4864 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 5.6676 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1815 5.6831 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8337 6.8697 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0608 6.8785 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7250 4.4575 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 3.2810 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 0.7316 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -0.3132 -1.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 0.8128 -1.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 1.8113 -1.7456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5821 1.1803 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 3.0918 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 10 1 0
10 11 1 0
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12 13 2 0
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10 86 1 1
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31112 1 0
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50129 1 6
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72157 1 0
72158 1 0
72159 1 0
M END
3D SDF for NP0005821 (Clonostachysin A)
Mrv1652307012118053D
159161 0 0 0 0 999 V2000
-8.0772 -2.6053 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1815 5.6831 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0608 6.8785 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0761 3.2810 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 0.7316 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 2 0 0 0 0
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54 56 1 0 0 0 0
56 57 1 0 0 0 0
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57 59 1 0 0 0 0
56 60 1 0 0 0 0
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71 5 1 0 0 0 0
32 28 1 0 0 0 0
46 39 1 0 0 0 0
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1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
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4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 1 0 0 0
9 83 1 0 0 0 0
9 84 1 0 0 0 0
9 85 1 0 0 0 0
10 86 1 1 0 0 0
11 87 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
15 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 1 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 1 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 1 0 0 0
36115 1 0 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 1 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
40121 1 0 0 0 0
41122 1 0 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
44125 1 0 0 0 0
45126 1 0 0 0 0
46127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 6 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 1 0 0 0
57137 1 1 0 0 0
58138 1 0 0 0 0
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58140 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
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65148 1 0 0 0 0
65149 1 0 0 0 0
66150 1 6 0 0 0
67151 1 0 0 0 0
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67153 1 0 0 0 0
68154 1 0 0 0 0
68155 1 0 0 0 0
68156 1 0 0 0 0
72157 1 0 0 0 0
72158 1 0 0 0 0
72159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005821
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H87N9O10/c1-19-34(8)45-53(71)56(12)36(10)48(66)55(11)30-43(63)57(13)42(28-32(4)5)51(69)62-26-20-21-39(62)49(67)58(14)40(29-37-22-24-38(72-18)25-23-37)46(64)54-35(9)47(65)60(16)44(33(6)7)52(70)59(15)41(27-31(2)3)50(68)61(45)17/h22-25,31-36,39-42,44-45H,19-21,26-30H2,1-18H3,(H,54,64)/t34-,35-,36-,39-,40-,41-,42-,44-,45-/m0/s1
> <INCHI_KEY>
CUPJMPGVPHAKED-CBQDEJQESA-N
> <FORMULA>
C53H87N9O10
> <MOLECULAR_WEIGHT>
1010.332
> <EXACT_MASS>
1009.657590037
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.92514363453661
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,24S,29aS)-15-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
2.6673973413333325
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29600054555343
> <JCHEM_PKA_STRONGEST_BASIC>
-2.3093885791252506
> <JCHEM_POLAR_SURFACE_AREA>
200.81
> <JCHEM_REFRACTIVITY>
274.17030000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,24S,29aS)-15-[(2S)-butan-2-yl]-9-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005821 (Clonostachysin A)
RDKit 3D
159161 0 0 0 0 0 0 0 0999 V2000
-8.0772 -2.6053 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3182 0.2283 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7187 1.3815 0.4835 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 2.5940 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1815 5.6831 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0608 6.8785 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7250 4.4575 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1056 0.7316 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2816 -1.6305 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 -1.7679 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 -0.8754 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -3.2883 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -5.3307 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 -5.3587 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -5.6206 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3405 -5.6777 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2299 -7.5979 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -7.4261 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -7.8373 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -0.8255 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6939 -2.7722 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1211 -1.1916 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9143 2.5663 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 3.5164 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9245 6.3955 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 7.9145 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8545 6.3170 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 4.4813 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5183 2.3300 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -0.0013 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 1.9840 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8690 3.5910 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 5.0595 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 3.5206 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
21 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 2 0
37 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
56 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 5 1 0
32 28 1 0
46 39 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 1
9 83 1 0
9 84 1 0
9 85 1 0
10 86 1 1
11 87 1 0
11 88 1 0
11 89 1 0
15 90 1 0
15 91 1 0
15 92 1 0
16 93 1 0
16 94 1 0
20 95 1 0
20 96 1 0
20 97 1 0
21 98 1 1
22 99 1 0
22100 1 0
23101 1 1
24102 1 0
24103 1 0
24104 1 0
25105 1 0
25106 1 0
25107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 1
36115 1 0
36116 1 0
36117 1 0
37118 1 1
38119 1 0
38120 1 0
40121 1 0
41122 1 0
44123 1 0
44124 1 0
44125 1 0
45126 1 0
46127 1 0
49128 1 0
50129 1 6
51130 1 0
51131 1 0
51132 1 0
55133 1 0
55134 1 0
55135 1 0
56136 1 1
57137 1 1
58138 1 0
58139 1 0
58140 1 0
59141 1 0
59142 1 0
59143 1 0
63144 1 0
63145 1 0
63146 1 0
64147 1 1
65148 1 0
65149 1 0
66150 1 6
67151 1 0
67152 1 0
67153 1 0
68154 1 0
68155 1 0
68156 1 0
72157 1 0
72158 1 0
72159 1 0
M END
PDB for NP0005821 (Clonostachysin A)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 -8.077 -2.605 1.246 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.165 -1.472 0.765 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.867 -2.087 0.290 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.380 -2.804 1.601 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.842 -1.101 -0.101 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.571 -1.739 -0.605 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.553 -0.957 -0.420 0.00 0.00 O+0 HETATM 8 N UNK 0 -3.326 -2.965 -1.209 0.00 0.00 N+0 HETATM 9 C UNK 0 -2.892 -2.941 -2.628 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.400 -4.306 -0.685 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.638 -5.033 -1.270 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.247 -5.135 -1.124 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.472 -6.017 -2.064 0.00 0.00 O+0 HETATM 14 N UNK 0 -0.917 -5.127 -0.679 0.00 0.00 N+0 HETATM 15 C UNK 0 -0.288 -6.412 -0.271 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.051 -3.979 -0.604 0.00 0.00 C+0 HETATM 17 C UNK 0 0.272 -3.554 0.776 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.725 -3.748 1.589 0.00 0.00 O+0 HETATM 19 N UNK 0 1.454 -2.999 1.284 0.00 0.00 N+0 HETATM 20 C UNK 0 1.319 -1.737 2.041 0.00 0.00 C+0 HETATM 21 C UNK 0 2.816 -3.522 1.201 0.00 0.00 C+0 HETATM 22 C UNK 0 2.812 -5.015 1.131 0.00 0.00 C+0 HETATM 23 C UNK 0 4.072 -5.765 1.076 0.00 0.00 C+0 HETATM 24 C UNK 0 4.974 -5.547 -0.096 0.00 0.00 C+0 HETATM 25 C UNK 0 3.778 -7.288 1.073 0.00 0.00 C+0 HETATM 26 C UNK 0 3.625 -2.937 0.125 0.00 0.00 C+0 HETATM 27 O UNK 0 3.322 -3.202 -1.067 0.00 0.00 O+0 HETATM 28 N UNK 0 4.743 -2.082 0.272 0.00 0.00 N+0 HETATM 29 C UNK 0 6.040 -1.895 -0.429 0.00 0.00 C+0 HETATM 30 C UNK 0 6.953 -2.163 0.764 0.00 0.00 C+0 HETATM 31 C UNK 0 6.102 -1.838 2.004 0.00 0.00 C+0 HETATM 32 C UNK 0 4.870 -1.111 1.330 0.00 0.00 C+0 HETATM 33 C UNK 0 5.318 0.228 0.998 0.00 0.00 C+0 HETATM 34 O UNK 0 6.601 0.426 1.236 0.00 0.00 O+0 HETATM 35 N UNK 0 4.719 1.381 0.484 0.00 0.00 N+0 HETATM 36 C UNK 0 4.729 2.594 1.387 0.00 0.00 C+0 HETATM 37 C UNK 0 4.111 1.650 -0.793 0.00 0.00 C+0 HETATM 38 C UNK 0 5.139 2.033 -1.868 0.00 0.00 C+0 HETATM 39 C UNK 0 5.883 3.256 -1.490 0.00 0.00 C+0 HETATM 40 C UNK 0 5.351 4.486 -1.851 0.00 0.00 C+0 HETATM 41 C UNK 0 5.987 5.668 -1.537 0.00 0.00 C+0 HETATM 42 C UNK 0 7.181 5.683 -0.851 0.00 0.00 C+0 HETATM 43 O UNK 0 7.834 6.870 -0.531 0.00 0.00 O+0 HETATM 44 C UNK 0 9.061 6.878 0.176 0.00 0.00 C+0 HETATM 45 C UNK 0 7.725 4.457 -0.483 0.00 0.00 C+0 HETATM 46 C UNK 0 7.076 3.281 -0.804 0.00 0.00 C+0 HETATM 47 C UNK 0 3.106 0.732 -1.303 0.00 0.00 C+0 HETATM 48 O UNK 0 3.566 -0.313 -1.902 0.00 0.00 O+0 HETATM 49 N UNK 0 1.696 0.813 -1.241 0.00 0.00 N+0 HETATM 50 C UNK 0 0.807 1.811 -1.746 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.582 1.180 -1.856 0.00 0.00 C+0 HETATM 52 C UNK 0 0.770 3.092 -1.028 0.00 0.00 C+0 HETATM 53 O UNK 0 1.509 4.031 -1.558 0.00 0.00 O+0 HETATM 54 N UNK 0 0.101 3.517 0.115 0.00 0.00 N+0 HETATM 55 C UNK 0 0.852 3.944 1.315 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.357 3.659 0.348 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.554 5.029 1.032 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.072 6.152 0.184 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.957 5.253 1.444 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.151 3.694 -0.863 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.564 4.279 -1.855 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.436 3.209 -1.148 0.00 0.00 N+0 HETATM 63 C UNK 0 -4.142 3.754 -2.312 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.165 2.185 -0.377 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.407 2.896 0.098 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.296 2.051 0.993 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.533 2.875 1.395 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.575 1.779 2.304 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.580 1.129 -1.335 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.359 1.378 -2.603 0.00 0.00 O+0 HETATM 71 N UNK 0 -5.185 -0.123 -1.089 0.00 0.00 N+0 HETATM 72 C UNK 0 -6.271 -0.488 -2.020 0.00 0.00 C+0 HETATM 73 H UNK 0 -7.977 -2.782 2.332 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.116 -2.275 1.005 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.782 -3.510 0.713 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.678 -0.830 0.060 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.959 -0.880 1.684 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.157 -2.832 -0.465 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.284 -2.603 1.693 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.505 -3.890 1.485 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.939 -2.460 2.469 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.561 -0.559 0.864 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.203 -3.814 -2.754 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.761 -3.116 -3.291 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.422 -2.003 -2.925 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.425 -4.383 0.415 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.982 -4.393 -2.102 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.360 -5.998 -1.725 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.449 -5.111 -0.545 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.011 -7.237 -0.244 0.00 0.00 H+0 HETATM 91 H UNK 0 0.081 -6.254 0.765 0.00 0.00 H+0 HETATM 92 H UNK 0 0.580 -6.621 -0.933 0.00 0.00 H+0 HETATM 93 H UNK 0 0.837 -4.088 -1.264 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.591 -3.091 -1.049 0.00 0.00 H+0 HETATM 95 H UNK 0 0.282 -1.631 2.399 0.00 0.00 H+0 HETATM 96 H UNK 0 1.983 -1.768 2.938 0.00 0.00 H+0 HETATM 97 H UNK 0 1.625 -0.875 1.454 0.00 0.00 H+0 HETATM 98 H UNK 0 3.269 -3.288 2.214 0.00 0.00 H+0 HETATM 99 H UNK 0 2.229 -5.331 0.208 0.00 0.00 H+0 HETATM 100 H UNK 0 2.248 -5.359 2.046 0.00 0.00 H+0 HETATM 101 H UNK 0 4.640 -5.621 2.039 0.00 0.00 H+0 HETATM 102 H UNK 0 5.644 -6.459 -0.141 0.00 0.00 H+0 HETATM 103 H UNK 0 4.340 -5.678 -1.023 0.00 0.00 H+0 HETATM 104 H UNK 0 5.562 -4.638 -0.094 0.00 0.00 H+0 HETATM 105 H UNK 0 3.230 -7.598 1.961 0.00 0.00 H+0 HETATM 106 H UNK 0 3.123 -7.426 0.185 0.00 0.00 H+0 HETATM 107 H UNK 0 4.727 -7.837 0.902 0.00 0.00 H+0 HETATM 108 H UNK 0 6.102 -0.826 -0.661 0.00 0.00 H+0 HETATM 109 H UNK 0 6.167 -2.588 -1.248 0.00 0.00 H+0 HETATM 110 H UNK 0 7.286 -3.232 0.789 0.00 0.00 H+0 HETATM 111 H UNK 0 7.816 -1.478 0.783 0.00 0.00 H+0 HETATM 112 H UNK 0 5.694 -2.772 2.420 0.00 0.00 H+0 HETATM 113 H UNK 0 6.590 -1.177 2.707 0.00 0.00 H+0 HETATM 114 H UNK 0 4.121 -1.192 2.122 0.00 0.00 H+0 HETATM 115 H UNK 0 5.739 2.624 1.830 0.00 0.00 H+0 HETATM 116 H UNK 0 3.914 2.566 2.098 0.00 0.00 H+0 HETATM 117 H UNK 0 4.638 3.516 0.789 0.00 0.00 H+0 HETATM 118 H UNK 0 3.540 2.647 -0.721 0.00 0.00 H+0 HETATM 119 H UNK 0 5.885 1.212 -1.877 0.00 0.00 H+0 HETATM 120 H UNK 0 4.697 2.075 -2.857 0.00 0.00 H+0 HETATM 121 H UNK 0 4.412 4.493 -2.390 0.00 0.00 H+0 HETATM 122 H UNK 0 5.574 6.649 -1.817 0.00 0.00 H+0 HETATM 123 H UNK 0 8.925 6.396 1.182 0.00 0.00 H+0 HETATM 124 H UNK 0 9.427 7.915 0.330 0.00 0.00 H+0 HETATM 125 H UNK 0 9.854 6.317 -0.339 0.00 0.00 H+0 HETATM 126 H UNK 0 8.662 4.481 0.054 0.00 0.00 H+0 HETATM 127 H UNK 0 7.518 2.330 -0.509 0.00 0.00 H+0 HETATM 128 H UNK 0 1.181 -0.001 -0.732 0.00 0.00 H+0 HETATM 129 H UNK 0 1.069 1.984 -2.828 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.029 1.127 -0.857 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.456 0.103 -2.172 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.193 1.651 -2.642 0.00 0.00 H+0 HETATM 133 H UNK 0 1.869 3.591 1.384 0.00 0.00 H+0 HETATM 134 H UNK 0 0.921 5.059 1.333 0.00 0.00 H+0 HETATM 135 H UNK 0 0.333 3.521 2.208 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.659 2.907 1.100 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.963 5.048 1.997 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.306 5.850 -0.563 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.918 6.710 -0.316 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.580 6.915 0.821 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.377 4.346 1.905 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.017 6.062 2.237 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.556 5.543 0.566 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.179 3.456 -2.415 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.607 3.490 -3.246 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.172 4.880 -2.180 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.541 1.780 0.423 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.228 3.886 0.528 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.087 3.106 -0.795 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.562 1.158 0.472 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.421 2.494 0.852 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.397 3.934 1.096 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.699 2.862 2.484 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.141 1.004 2.852 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.570 2.690 2.950 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.557 1.439 2.107 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.616 -1.507 -1.905 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.115 0.211 -1.927 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.903 -0.350 -3.075 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 71 82 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 83 84 85 CONECT 10 8 11 12 86 CONECT 11 10 87 88 89 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 90 91 92 CONECT 16 14 17 93 94 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 95 96 97 CONECT 21 19 22 26 98 CONECT 22 21 23 99 100 CONECT 23 22 24 25 101 CONECT 24 23 102 103 104 CONECT 25 23 105 106 107 CONECT 26 21 27 28 CONECT 27 26 CONECT 28 26 29 32 CONECT 29 28 30 108 109 CONECT 30 29 31 110 111 CONECT 31 30 32 112 113 CONECT 32 31 33 28 114 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 115 116 117 CONECT 37 35 38 47 118 CONECT 38 37 39 119 120 CONECT 39 38 40 46 CONECT 40 39 41 121 CONECT 41 40 42 122 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 123 124 125 CONECT 45 42 46 126 CONECT 46 45 39 127 CONECT 47 37 48 49 CONECT 48 47 CONECT 49 47 50 128 CONECT 50 49 51 52 129 CONECT 51 50 130 131 132 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 133 134 135 CONECT 56 54 57 60 136 CONECT 57 56 58 59 137 CONECT 58 57 138 139 140 CONECT 59 57 141 142 143 CONECT 60 56 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 144 145 146 CONECT 64 62 65 69 147 CONECT 65 64 66 148 149 CONECT 66 65 67 68 150 CONECT 67 66 151 152 153 CONECT 68 66 154 155 156 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 5 CONECT 72 71 157 158 159 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 9 CONECT 84 9 CONECT 85 9 CONECT 86 10 CONECT 87 11 CONECT 88 11 CONECT 89 11 CONECT 90 15 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 20 CONECT 96 20 CONECT 97 20 CONECT 98 21 CONECT 99 22 CONECT 100 22 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 24 CONECT 105 25 CONECT 106 25 CONECT 107 25 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 32 CONECT 115 36 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 40 CONECT 122 41 CONECT 123 44 CONECT 124 44 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 51 CONECT 132 51 CONECT 133 55 CONECT 134 55 CONECT 135 55 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 58 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 59 CONECT 144 63 CONECT 145 63 CONECT 146 63 CONECT 147 64 CONECT 148 65 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 68 CONECT 155 68 CONECT 156 68 CONECT 157 72 CONECT 158 72 CONECT 159 72 MASTER 0 0 0 0 0 0 0 0 159 0 322 0 END SMILES for NP0005821 (Clonostachysin A)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0005821 (Clonostachysin A)InChI=1S/C53H87N9O10/c1-19-34(8)45-53(71)56(12)36(10)48(66)55(11)30-43(63)57(13)42(28-32(4)5)51(69)62-26-20-21-39(62)49(67)58(14)40(29-37-22-24-38(72-18)25-23-37)46(64)54-35(9)47(65)60(16)44(33(6)7)52(70)59(15)41(27-31(2)3)50(68)61(45)17/h22-25,31-36,39-42,44-45H,19-21,26-30H2,1-18H3,(H,54,64)/t34-,35-,36-,39-,40-,41-,42-,44-,45-/m0/s1 3D Structure for NP0005821 (Clonostachysin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H87N9O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1010.3320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1009.65759 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,9S,12S,15S,18S,24S,29aS)-15-[(2S)-butan-2-yl]-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,9S,12S,15S,18S,24S,29aS)-15-[(2S)-butan-2-yl]-9-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C)N(C)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H87N9O10/c1-19-34(8)45-53(71)56(12)36(10)48(66)55(11)30-43(63)57(13)42(28-32(4)5)51(69)62-26-20-21-39(62)49(67)58(14)40(29-37-22-24-38(72-18)25-23-37)46(64)54-35(9)47(65)60(16)44(33(6)7)52(70)59(15)41(27-31(2)3)50(68)61(45)17/h22-25,31-36,39-42,44-45H,19-21,26-30H2,1-18H3,(H,54,64)/t34-,35-,36-,39-,40-,41-,42-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CUPJMPGVPHAKED-CBQDEJQESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Macrolactams | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Macrolactams | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9609511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11434646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
