Showing NP-Card for Paenilarvin A (NP0013118)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:34:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenilarvin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenilarvin A is found in Paenibacillus larvae. Based on a literature review very few articles have been published on 3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013118 (Paenilarvin A)
Mrv1652307042106553D
160162 0 0 0 0 999 V2000
13.9031 0.9720 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7699 0.6765 -0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3476 0.1074 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1398 -0.2097 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4137 1.1456 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9360 0.7135 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7152 -0.5196 0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3494 -1.0608 0.9901 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6400 -1.5317 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2872 -0.6491 -1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4283 0.5318 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1507 0.0736 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2795 -0.7978 -1.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0887 -1.2617 -0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1956 -0.1940 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 0.6213 -0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7721 2.0781 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 2.5512 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 2.9667 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 3.4484 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3542 4.8735 0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6810 5.6109 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 6.3155 -1.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 5.6398 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 3.2884 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 2.6227 -2.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5061 3.5424 -1.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2878 4.8057 -2.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8507 5.9911 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9390 7.4891 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 8.3069 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8755 3.3635 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7204 4.4427 -0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 3.4413 1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2281 0.5494 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4258 0.6470 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3824 -0.1687 1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2113 -1.1187 0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5304 -0.7842 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4091 -1.7208 -1.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9440 -3.0640 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7201 -3.3276 -2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9695 -2.4966 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0796 -3.2188 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8928 -3.2680 1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 -4.1173 2.3855 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3834 -5.4559 1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8606 -5.0556 0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6358 -3.5504 0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4577 -3.2688 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -2.2160 2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 -4.0175 1.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 -4.3505 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5963 -5.6330 0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5017 -6.7968 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -7.6932 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -7.0019 1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -3.2206 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1306 -3.0679 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 -3.0660 1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7252 -4.0828 1.4193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4432 -4.0355 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -4.9663 3.7676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -3.1990 2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -1.7297 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -1.7126 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -0.5462 1.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2147 0.2843 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 2.0225 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 0.7206 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2858 -0.8635 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3155 0.3451 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9183 -1.3001 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0748 -0.0154 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5613 1.3812 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4913 2.0697 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6705 0.6617 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3529 1.5655 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3824 -1.3414 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1082 -0.4056 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3532 -1.9407 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -0.2865 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -2.0661 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 -2.3965 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 -0.3775 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.2940 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0087 1.0951 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.1765 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 0.9942 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.3925 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 -1.7193 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -0.2827 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -2.0295 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -1.7555 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 0.5791 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 0.3436 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 0.2439 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 3.3806 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 2.8541 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 5.3593 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 4.8646 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 5.7982 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 7.3062 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 4.2646 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1903 5.7417 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 7.7520 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 9.4330 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 8.6093 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 6.6044 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 1.0953 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 0.5295 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 2.7231 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6341 1.8468 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 4.9299 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 4.7431 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7782 0.0571 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2918 -0.9026 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1542 0.1766 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 -0.4677 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6901 -1.1592 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4255 -1.8312 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1835 -4.4068 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1143 -4.7000 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5781 -4.2843 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -3.8115 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -5.9813 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 -6.0458 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6082 -5.2250 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 -5.6317 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 -3.1268 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9824 -4.3755 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -4.5726 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -5.5841 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -5.8218 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 -7.5289 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -8.5248 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -2.9291 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -3.4837 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -3.8892 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 -5.0872 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -4.6787 4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -5.9436 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 0.2550 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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54 55 2 0 0 0 0
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61 62 2 0 0 0 0
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69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
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72 77 1 0 0 0 0
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36 30 1 0 0 0 0
60 56 1 0 0 0 0
1 80 1 0 0 0 0
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1 82 1 0 0 0 0
2 83 1 0 0 0 0
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M END
3D MOL for NP0013118 (Paenilarvin A)
RDKit 3D
160162 0 0 0 0 0 0 0 0999 V2000
13.9031 0.9720 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7699 0.6765 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3476 0.1074 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1398 -0.2097 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4137 1.1456 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9360 0.7135 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7152 -0.5196 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -1.0608 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 -1.5317 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2872 -0.6491 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4283 0.5318 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.0736 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -0.7978 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.2617 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.1940 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 0.6213 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 2.0781 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 2.5512 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 2.9667 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 3.4484 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3542 4.8735 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 5.6109 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 6.3155 -1.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 5.6398 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 3.2884 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1124 3.6982 -2.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 3.5424 -1.7799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2878 4.8057 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 5.9911 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9390 7.4891 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 8.3069 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 9.4462 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8755 3.3635 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3824 -0.1687 1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.8430 0.5791 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5210 0.2550 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
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40128 1 6
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75158 1 0
75159 1 0
79160 1 0
M END
3D SDF for NP0013118 (Paenilarvin A)
Mrv1652307042106553D
160162 0 0 0 0 999 V2000
13.9031 0.9720 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7699 0.6765 -0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3476 0.1074 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1398 -0.2097 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4137 1.1456 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9360 0.7135 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7152 -0.5196 0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3494 -1.0608 0.9901 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6400 -1.5317 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2872 -0.6491 -1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4283 0.5318 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1507 0.0736 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2795 -0.7978 -1.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0887 -1.2617 -0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1956 -0.1940 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 0.6213 -0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7721 2.0781 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 2.5512 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5954 -3.0660 1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7252 -4.0828 1.4193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4432 -4.0355 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -4.9663 3.7676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -3.1990 2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -1.7297 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -1.7126 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -0.5462 1.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2147 0.2843 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5613 1.3812 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4913 2.0697 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6705 0.6617 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3529 1.5655 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1149 -0.3775 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.2940 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0087 1.0951 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.1765 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 0.9942 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.3925 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 -1.7193 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5898 -2.0295 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -1.7555 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 0.5791 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 0.3436 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5210 0.2550 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
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61 62 2 0 0 0 0
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36 30 1 0 0 0 0
60 56 1 0 0 0 0
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2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
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9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
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13106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 1 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
19112 1 0 0 0 0
20113 1 1 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
27118 1 0 0 0 0
28119 1 6 0 0 0
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29121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 0 0 0 0
36126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 6 0 0 0
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41130 1 0 0 0 0
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48134 1 1 0 0 0
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50137 1 0 0 0 0
50138 1 0 0 0 0
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65151 1 0 0 0 0
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72155 1 1 0 0 0
73156 1 0 0 0 0
73157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
79160 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013118
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([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])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)/t29-,31-,33-,34+,35-,36-,37+,38+,39+/m0/s1
> <INCHI_KEY>
XKKADACNPRYILN-GMDHZIEOSA-N
> <FORMULA>
C52H81N13O14
> <MOLECULAR_WEIGHT>
1112.297
> <EXACT_MASS>
1111.60259434
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
117.05960511139469
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11S)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
-3.8372164433333324
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.382105696650495
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497074767705936
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
459.6899999999999
> <JCHEM_REFRACTIVITY>
281.0191000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11S)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013118 (Paenilarvin A)
RDKit 3D
160162 0 0 0 0 0 0 0 0999 V2000
13.9031 0.9720 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7699 0.6765 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3476 0.1074 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1398 -0.2097 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4137 1.1456 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9360 0.7135 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7152 -0.5196 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -1.0608 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 -1.5317 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2872 -0.6491 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4283 0.5318 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.0736 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -0.7978 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.2617 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.1940 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 0.6213 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 2.0781 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 2.5512 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 2.9667 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 3.4484 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3542 4.8735 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 5.6109 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 6.3155 -1.6793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 5.6398 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 3.2884 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9390 7.4891 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 8.3069 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 9.4462 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2281 0.5494 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5553 -2.2160 2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 -4.0175 1.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 -4.3505 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5963 -5.6330 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8174 -7.6932 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -7.0019 1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -3.2206 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1099 -2.2769 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -3.0679 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 -3.0660 1.3878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7252 -4.0828 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -4.0355 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 -4.9663 3.7676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -3.1990 2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -1.7297 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -1.7126 3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 -0.5462 1.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2147 0.2843 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6164 2.0225 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9189 0.7206 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5057 -0.0700 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8109 1.6254 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2858 -0.8635 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3155 0.3451 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9183 -1.3001 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0748 -0.0154 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5613 1.3812 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4913 2.0697 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6705 0.6617 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3529 1.5655 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3824 -1.3414 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1082 -0.4056 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3532 -1.9407 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -0.2865 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -2.0661 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 -2.3965 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 -0.3775 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -1.2940 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0087 1.0951 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.1765 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 0.9942 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 -0.3925 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 -1.7193 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 -0.2827 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -2.0295 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -1.7555 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 0.5791 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 0.3436 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 0.2439 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 3.3806 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 2.8541 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 5.3593 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 4.8646 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5793 7.3062 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8663 -5.8218 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 -7.5289 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -8.5248 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -2.9291 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -3.4837 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -3.8892 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 -5.0872 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -4.6787 4.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -5.9436 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 0.2550 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
33 35 1 0
35 36 2 0
28 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
64 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
72 77 1 0
77 78 2 0
77 79 1 0
79 15 1 0
36 30 1 0
60 56 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 1
4 86 1 0
4 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
6 92 1 0
7 93 1 0
7 94 1 0
8 95 1 0
8 96 1 0
9 97 1 0
9 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
12103 1 0
12104 1 0
13105 1 0
13106 1 0
14107 1 0
14108 1 0
15109 1 1
16110 1 0
16111 1 0
19112 1 0
20113 1 1
21114 1 0
21115 1 0
23116 1 0
23117 1 0
27118 1 0
28119 1 6
29120 1 0
29121 1 0
31122 1 0
32123 1 0
34124 1 0
35125 1 0
36126 1 0
39127 1 0
40128 1 6
41129 1 0
41130 1 0
43131 1 0
43132 1 0
47133 1 0
48134 1 1
49135 1 0
49136 1 0
50137 1 0
50138 1 0
52139 1 0
52140 1 0
57141 1 0
57142 1 0
58143 1 0
58144 1 0
59145 1 0
59146 1 0
60147 1 6
63148 1 0
64149 1 6
65150 1 0
65151 1 0
67152 1 0
67153 1 0
71154 1 0
72155 1 1
73156 1 0
73157 1 0
75158 1 0
75159 1 0
79160 1 0
M END
PDB for NP0013118 (Paenilarvin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.903 0.972 1.428 0.00 0.00 C+0 HETATM 2 C UNK 0 13.770 0.677 -0.060 0.00 0.00 C+0 HETATM 3 C UNK 0 12.348 0.107 -0.242 0.00 0.00 C+0 HETATM 4 C UNK 0 12.140 -0.210 -1.691 0.00 0.00 C+0 HETATM 5 C UNK 0 11.414 1.146 0.277 0.00 0.00 C+0 HETATM 6 C UNK 0 9.936 0.714 0.156 0.00 0.00 C+0 HETATM 7 C UNK 0 9.715 -0.520 0.927 0.00 0.00 C+0 HETATM 8 C UNK 0 8.349 -1.061 0.990 0.00 0.00 C+0 HETATM 9 C UNK 0 7.640 -1.532 -0.193 0.00 0.00 C+0 HETATM 10 C UNK 0 7.287 -0.649 -1.316 0.00 0.00 C+0 HETATM 11 C UNK 0 6.428 0.532 -0.888 0.00 0.00 C+0 HETATM 12 C UNK 0 5.151 0.074 -0.203 0.00 0.00 C+0 HETATM 13 C UNK 0 4.279 -0.798 -1.048 0.00 0.00 C+0 HETATM 14 C UNK 0 3.089 -1.262 -0.264 0.00 0.00 C+0 HETATM 15 C UNK 0 2.196 -0.194 0.181 0.00 0.00 C+0 HETATM 16 C UNK 0 1.564 0.621 -0.955 0.00 0.00 C+0 HETATM 17 C UNK 0 1.772 2.078 -0.767 0.00 0.00 C+0 HETATM 18 O UNK 0 2.809 2.551 -1.367 0.00 0.00 O+0 HETATM 19 N UNK 0 0.994 2.967 -0.033 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.347 3.448 -0.234 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.354 4.874 0.279 0.00 0.00 C+0 HETATM 22 C UNK 0 0.681 5.611 -0.499 0.00 0.00 C+0 HETATM 23 N UNK 0 0.363 6.316 -1.679 0.00 0.00 N+0 HETATM 24 O UNK 0 1.892 5.640 -0.140 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.923 3.288 -1.561 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.142 2.623 -2.360 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.112 3.698 -2.125 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.506 3.542 -1.780 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.288 4.806 -2.025 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.851 5.991 -1.268 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.396 6.348 -0.050 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.939 7.489 0.592 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.959 8.307 0.088 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.545 9.446 0.792 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.413 7.954 -1.126 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.853 6.824 -1.780 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.795 2.987 -0.460 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.478 3.709 0.586 0.00 0.00 O+0 HETATM 39 N UNK 0 -4.375 1.758 -0.110 0.00 0.00 N+0 HETATM 40 C UNK 0 -5.699 1.228 -0.422 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.641 2.291 -0.872 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.875 3.364 0.113 0.00 0.00 C+0 HETATM 43 N UNK 0 -7.720 4.443 -0.341 0.00 0.00 N+0 HETATM 44 O UNK 0 -6.436 3.441 1.262 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.228 0.549 0.764 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.426 0.647 1.798 0.00 0.00 O+0 HETATM 47 N UNK 0 -7.382 -0.169 1.047 0.00 0.00 N+0 HETATM 48 C UNK 0 -8.211 -1.119 0.407 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.530 -0.784 -0.996 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.409 -1.721 -1.755 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.944 -3.064 -2.017 0.00 0.00 C+0 HETATM 52 N UNK 0 -9.827 -4.146 -2.291 0.00 0.00 N+0 HETATM 53 O UNK 0 -7.720 -3.328 -2.015 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.970 -2.497 0.779 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.080 -3.219 0.714 0.00 0.00 O+0 HETATM 56 N UNK 0 -6.893 -3.268 1.187 0.00 0.00 N+0 HETATM 57 C UNK 0 -6.660 -4.117 2.385 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.383 -5.456 1.700 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.861 -5.056 0.333 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.636 -3.550 0.493 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.458 -3.269 1.349 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.555 -2.216 2.088 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.270 -4.018 1.433 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.370 -4.351 0.356 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.596 -5.633 0.593 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.502 -6.797 0.739 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.817 -7.693 -0.288 0.00 0.00 N+0 HETATM 68 O UNK 0 -3.034 -7.002 1.875 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.504 -3.221 -0.058 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.110 -2.277 -0.690 0.00 0.00 O+0 HETATM 71 N UNK 0 -0.131 -3.068 0.155 0.00 0.00 N+0 HETATM 72 C UNK 0 0.595 -3.066 1.388 0.00 0.00 C+0 HETATM 73 C UNK 0 1.725 -4.083 1.419 0.00 0.00 C+0 HETATM 74 C UNK 0 2.443 -4.035 2.720 0.00 0.00 C+0 HETATM 75 N UNK 0 2.130 -4.966 3.768 0.00 0.00 N+0 HETATM 76 O UNK 0 3.345 -3.199 2.973 0.00 0.00 O+0 HETATM 77 C UNK 0 1.004 -1.730 1.879 0.00 0.00 C+0 HETATM 78 O UNK 0 1.192 -1.713 3.165 0.00 0.00 O+0 HETATM 79 N UNK 0 1.199 -0.546 1.168 0.00 0.00 N+0 HETATM 80 H UNK 0 13.215 0.284 1.989 0.00 0.00 H+0 HETATM 81 H UNK 0 13.616 2.022 1.582 0.00 0.00 H+0 HETATM 82 H UNK 0 14.919 0.721 1.736 0.00 0.00 H+0 HETATM 83 H UNK 0 14.506 -0.070 -0.380 0.00 0.00 H+0 HETATM 84 H UNK 0 13.811 1.625 -0.611 0.00 0.00 H+0 HETATM 85 H UNK 0 12.286 -0.864 0.327 0.00 0.00 H+0 HETATM 86 H UNK 0 11.316 0.345 -2.164 0.00 0.00 H+0 HETATM 87 H UNK 0 11.918 -1.300 -1.844 0.00 0.00 H+0 HETATM 88 H UNK 0 13.075 -0.015 -2.265 0.00 0.00 H+0 HETATM 89 H UNK 0 11.561 1.381 1.329 0.00 0.00 H+0 HETATM 90 H UNK 0 11.491 2.070 -0.328 0.00 0.00 H+0 HETATM 91 H UNK 0 9.671 0.662 -0.903 0.00 0.00 H+0 HETATM 92 H UNK 0 9.353 1.565 0.613 0.00 0.00 H+0 HETATM 93 H UNK 0 10.382 -1.341 0.501 0.00 0.00 H+0 HETATM 94 H UNK 0 10.108 -0.406 1.998 0.00 0.00 H+0 HETATM 95 H UNK 0 8.353 -1.941 1.734 0.00 0.00 H+0 HETATM 96 H UNK 0 7.677 -0.287 1.538 0.00 0.00 H+0 HETATM 97 H UNK 0 6.704 -2.066 0.176 0.00 0.00 H+0 HETATM 98 H UNK 0 8.252 -2.397 -0.649 0.00 0.00 H+0 HETATM 99 H UNK 0 8.115 -0.378 -1.965 0.00 0.00 H+0 HETATM 100 H UNK 0 6.628 -1.294 -2.012 0.00 0.00 H+0 HETATM 101 H UNK 0 7.009 1.095 -0.132 0.00 0.00 H+0 HETATM 102 H UNK 0 6.212 1.177 -1.763 0.00 0.00 H+0 HETATM 103 H UNK 0 4.553 0.994 0.073 0.00 0.00 H+0 HETATM 104 H UNK 0 5.440 -0.393 0.753 0.00 0.00 H+0 HETATM 105 H UNK 0 4.818 -1.719 -1.402 0.00 0.00 H+0 HETATM 106 H UNK 0 3.989 -0.283 -1.994 0.00 0.00 H+0 HETATM 107 H UNK 0 2.590 -2.030 -0.912 0.00 0.00 H+0 HETATM 108 H UNK 0 3.511 -1.756 0.652 0.00 0.00 H+0 HETATM 109 H UNK 0 2.843 0.579 0.714 0.00 0.00 H+0 HETATM 110 H UNK 0 0.479 0.344 -1.050 0.00 0.00 H+0 HETATM 111 H UNK 0 2.036 0.244 -1.880 0.00 0.00 H+0 HETATM 112 H UNK 0 1.466 3.381 0.843 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.973 2.854 0.499 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.327 5.359 0.257 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.010 4.865 1.334 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.114 5.798 -2.446 0.00 0.00 H+0 HETATM 117 H UNK 0 0.579 7.306 -1.814 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.006 4.265 -3.045 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.989 2.802 -2.516 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.367 4.732 -1.911 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.160 5.101 -3.127 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.190 5.742 0.384 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.385 7.752 1.554 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.793 9.433 1.470 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.640 8.609 -1.510 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.375 6.604 -2.744 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.768 1.095 0.492 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.564 0.530 -1.305 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.354 2.723 -1.864 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.634 1.847 -1.062 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.348 4.930 0.329 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.709 4.743 -1.341 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.778 0.057 2.085 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.292 -0.903 0.920 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.154 0.177 -0.967 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.642 -0.468 -1.599 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.690 -1.159 -2.705 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.425 -1.831 -1.259 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.184 -4.407 -3.219 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.114 -4.700 -1.430 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.578 -4.284 2.973 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.822 -3.812 2.986 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.587 -5.981 2.284 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.298 -6.046 1.554 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.608 -5.225 -0.460 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.991 -5.632 0.103 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.547 -3.127 -0.495 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.982 -4.375 2.399 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.027 -4.573 -0.542 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.057 -5.584 1.588 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.866 -5.822 -0.216 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.643 -7.529 -0.888 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.229 -8.525 -0.455 0.00 0.00 H+0 HETATM 154 H UNK 0 0.477 -2.929 -0.719 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.142 -3.484 2.154 0.00 0.00 H+0 HETATM 156 H UNK 0 2.416 -3.889 0.602 0.00 0.00 H+0 HETATM 157 H UNK 0 1.241 -5.087 1.277 0.00 0.00 H+0 HETATM 158 H UNK 0 2.182 -4.679 4.766 0.00 0.00 H+0 HETATM 159 H UNK 0 1.843 -5.944 3.562 0.00 0.00 H+0 HETATM 160 H UNK 0 0.521 0.255 1.386 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 105 106 CONECT 14 13 15 107 108 CONECT 15 14 16 79 109 CONECT 16 15 17 110 111 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 112 CONECT 20 19 21 25 113 CONECT 21 20 22 114 115 CONECT 22 21 23 24 CONECT 23 22 116 117 CONECT 24 22 CONECT 25 20 26 27 CONECT 26 25 CONECT 27 25 28 118 CONECT 28 27 29 37 119 CONECT 29 28 30 120 121 CONECT 30 29 31 36 CONECT 31 30 32 122 CONECT 32 31 33 123 CONECT 33 32 34 35 CONECT 34 33 124 CONECT 35 33 36 125 CONECT 36 35 30 126 CONECT 37 28 38 39 CONECT 38 37 CONECT 39 37 40 127 CONECT 40 39 41 45 128 CONECT 41 40 42 129 130 CONECT 42 41 43 44 CONECT 43 42 131 132 CONECT 44 42 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 133 CONECT 48 47 49 54 134 CONECT 49 48 50 135 136 CONECT 50 49 51 137 138 CONECT 51 50 52 53 CONECT 52 51 139 140 CONECT 53 51 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 60 CONECT 57 56 58 141 142 CONECT 58 57 59 143 144 CONECT 59 58 60 145 146 CONECT 60 59 61 56 147 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 148 CONECT 64 63 65 69 149 CONECT 65 64 66 150 151 CONECT 66 65 67 68 CONECT 67 66 152 153 CONECT 68 66 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 154 CONECT 72 71 73 77 155 CONECT 73 72 74 156 157 CONECT 74 73 75 76 CONECT 75 74 158 159 CONECT 76 74 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 15 160 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 16 CONECT 111 16 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 23 CONECT 117 23 CONECT 118 27 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 31 CONECT 123 32 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 41 CONECT 131 43 CONECT 132 43 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 52 CONECT 140 52 CONECT 141 57 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 60 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 65 CONECT 152 67 CONECT 153 67 CONECT 154 71 CONECT 155 72 CONECT 156 73 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 79 MASTER 0 0 0 0 0 0 0 0 160 0 324 0 END SMILES for NP0013118 (Paenilarvin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([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])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0013118 (Paenilarvin A)InChI=1S/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)/t29-,31-,33-,34+,35-,36-,37+,38+,39+/m0/s1 3D Structure for NP0013118 (Paenilarvin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H81N13O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1112.2970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.60259 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,13S,16R,19R,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11S)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,13S,16R,19R,27aR)-3,6,13,19-tetrakis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-[(11S)-11-methyltridecyl]-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCCC[C@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H81N13O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-45(72)59-35(25-41(54)68)48(75)61-34(23-30-16-18-32(66)19-17-30)47(74)63-37(27-43(56)70)49(76)60-33(20-21-40(53)67)52(79)65-22-12-15-39(65)51(78)64-38(28-44(57)71)50(77)62-36(26-42(55)69)46(73)58-31/h16-19,29,31,33-39,66H,3-15,20-28H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,69)(H2,56,70)(H2,57,71)(H,58,73)(H,59,72)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)/t29?,31-,33-,34+,35-,36-,37+,38+,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XKKADACNPRYILN-GMDHZIEOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588779 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
