Showing NP-Card for Clavariopsin E (NP0019971)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:28:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019971 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Clavariopsin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Clavariopsin E is found in Clavariopsis aquatica. It was first documented in 2019 (PMID: 31244144). Based on a literature review very few articles have been published on Clavariopsin E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019971 (Clavariopsin E)Mrv1652307042107503D 174176 0 0 0 0 999 V2000 -7.6251 4.2055 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 3.1601 2.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0519 2.6581 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1661 1.9820 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 1.8989 1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6094 2.6970 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.4733 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 3.6762 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.8654 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 3.5755 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3950 4.4234 -1.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8897 4.1587 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 5.8617 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 3.4675 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.4862 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.2144 -1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 5.5744 -1.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2926 5.7890 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 6.3195 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 5.4596 -0.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.4507 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 4.2673 -1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1188 4.5216 -3.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 3.1763 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 5.4387 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.6423 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 4.4027 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 2.3003 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 1.3583 0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2940 1.8686 1.2922 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2961 2.4575 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.7961 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 4.3422 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 3.5475 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.0983 4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 5.4377 4.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 2.2077 3.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.6639 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 0.3836 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.8937 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.9093 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.0592 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2089 -1.8712 -0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6549 -0.9194 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -3.1979 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.7364 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.8849 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -4.0733 -2.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -4.5142 -3.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4523 -5.5899 -3.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6826 -6.8527 -3.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2643 -6.4026 -1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4877 -5.1467 -1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -5.1192 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -5.4155 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -4.7804 1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.1551 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -5.0544 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0216 -6.4497 1.3484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8059 -7.4605 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -6.6482 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -4.0488 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -3.0658 2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -4.0222 1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.0251 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2165 -4.7009 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 -6.1503 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -4.8522 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.7593 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.4475 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -1.7850 -0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 -1.3534 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -1.0844 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2391 -1.7073 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9908 -1.9662 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 -1.6584 -2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 -2.6198 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -0.6182 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.3499 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.6027 1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 0.5379 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 4.9717 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 3.6652 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 4.6587 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 2.3155 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 3.6304 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 3.6289 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 1.6381 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 2.7473 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.1914 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 1.6984 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 5.3022 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 5.5708 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 4.5525 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 2.5203 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 4.0230 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.2697 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.1152 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 4.8852 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 6.4156 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 6.3173 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 6.1770 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.7074 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 6.2592 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 5.9944 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 6.1393 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 7.4200 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 6.7947 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 3.5087 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.7989 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 3.4295 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 2.6055 -3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.6148 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 6.1485 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 6.0720 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 4.9061 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 1.9020 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.6745 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 2.6176 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0097 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 4.4938 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 5.4061 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 5.5527 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 6.0193 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 6.0043 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.5624 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.6047 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -2.7439 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.5470 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -1.4710 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -0.2312 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -0.2724 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -3.5700 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.9879 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -3.0978 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -3.6755 -4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -4.9227 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -5.8348 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -5.2194 -3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -7.5552 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -7.3278 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -6.1708 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -7.1817 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -5.3710 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -3.0627 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -4.5107 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -4.3409 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -5.0781 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -6.7416 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -7.4930 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -7.3309 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -8.5056 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -7.6501 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -5.8958 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -6.7172 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.9900 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -4.7756 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -4.3117 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -6.6758 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.1370 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -6.6286 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.9591 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 -5.0585 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -5.7085 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.1244 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -2.1320 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.4194 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.0929 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.0281 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -2.6101 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -3.6159 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 0.1487 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.4523 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.2539 3.7743 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 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 20 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 22 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 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 29 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 65 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 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 5 1 0 0 0 0 38 31 1 0 0 0 0 53 48 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 2 85 1 0 0 0 0 2 86 1 0 0 0 0 3 87 1 6 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 6 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 10 95 1 6 0 0 0 11 96 1 6 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 13102 1 0 0 0 0 16103 1 0 0 0 0 17104 1 0 0 0 0 17105 1 0 0 0 0 21106 1 0 0 0 0 21107 1 0 0 0 0 21108 1 0 0 0 0 22109 1 6 0 0 0 23110 1 6 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 25114 1 0 0 0 0 25115 1 0 0 0 0 25116 1 0 0 0 0 28117 1 0 0 0 0 29118 1 1 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 32121 1 0 0 0 0 33122 1 0 0 0 0 36123 1 0 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 37126 1 0 0 0 0 38127 1 0 0 0 0 42128 1 1 0 0 0 43129 1 1 0 0 0 44130 1 0 0 0 0 44131 1 0 0 0 0 44132 1 0 0 0 0 45133 1 0 0 0 0 45134 1 0 0 0 0 45135 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 52143 1 0 0 0 0 53144 1 1 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 57147 1 0 0 0 0 58148 1 6 0 0 0 59149 1 1 0 0 0 60150 1 0 0 0 0 60151 1 0 0 0 0 60152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 61155 1 0 0 0 0 64156 1 0 0 0 0 65157 1 6 0 0 0 66158 1 1 0 0 0 67159 1 0 0 0 0 67160 1 0 0 0 0 67161 1 0 0 0 0 68162 1 0 0 0 0 68163 1 0 0 0 0 68164 1 0 0 0 0 72165 1 0 0 0 0 72166 1 0 0 0 0 72167 1 0 0 0 0 73168 1 6 0 0 0 74169 1 0 0 0 0 74170 1 0 0 0 0 77171 1 0 0 0 0 81172 1 0 0 0 0 81173 1 0 0 0 0 81174 1 0 0 0 0 M END 3D MOL for NP0019971 (Clavariopsin E)RDKit 3D 174176 0 0 0 0 0 0 0 0999 V2000 -7.6251 4.2055 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 3.1601 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.6581 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1661 1.9820 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 1.8989 1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6094 2.6970 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.4733 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 3.6762 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.8654 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 3.5755 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3950 4.4234 -1.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8897 4.1587 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 5.8617 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 3.4675 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.4862 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.2144 -1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 5.5744 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 5.7890 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 6.3195 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 5.4596 -0.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.4507 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 4.2673 -1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1188 4.5216 -3.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 3.1763 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 5.4387 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.6423 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 4.4027 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 2.3003 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 1.3583 0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2940 1.8686 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 2.4575 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.7961 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 4.3422 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 3.5475 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.0983 4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 5.4377 4.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 2.2077 3.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.6639 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 0.3836 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.8937 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.9093 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.0592 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2089 -1.8712 -0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6549 -0.9194 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -3.1979 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.7364 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.8849 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -4.0733 -2.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -4.5142 -3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -5.5899 -3.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -6.8527 -3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -6.4026 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -5.1467 -1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -5.1192 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -5.4155 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -4.7804 1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.1551 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -5.0544 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0216 -6.4497 1.3484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8059 -7.4605 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -6.6482 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -4.0488 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -3.0658 2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -4.0222 1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.0251 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2165 -4.7009 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 -6.1503 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -4.8522 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.7593 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.4475 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -1.7850 -0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 -1.3534 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -1.0844 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2391 -1.7073 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 -1.9662 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 -1.6584 -2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 -2.6198 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -0.6182 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.3499 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.6027 1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 0.5379 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 4.9717 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 3.6652 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 4.6587 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 2.3155 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 3.6304 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 3.6289 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 1.6381 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 2.7473 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.1914 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 1.6984 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 5.3022 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 5.5708 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 4.5525 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 2.5203 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 4.0230 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.2697 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.1152 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 4.8852 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 6.4156 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 6.3173 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 6.1770 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.7074 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 6.2592 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 5.9944 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 6.1393 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 7.4200 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 6.7947 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 3.5087 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.7989 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 3.4295 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 2.6055 -3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.6148 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 6.1485 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 6.0720 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 4.9061 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 1.9020 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.6745 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 2.6176 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0097 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 4.4938 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 5.4061 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 5.5527 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 6.0193 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 6.0043 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.5624 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.6047 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -2.7439 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.5470 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -1.4710 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -0.2312 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -0.2724 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -3.5700 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.9879 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -3.0978 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -3.6755 -4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -4.9227 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -5.8348 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -5.2194 -3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -7.5552 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -7.3278 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -6.1708 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -7.1817 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -5.3710 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -3.0627 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -4.5107 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -4.3409 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -5.0781 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -6.7416 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -7.4930 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -7.3309 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -8.5056 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -7.6501 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -5.8958 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -6.7172 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.9900 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -4.7756 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -4.3117 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -6.6758 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.1370 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -6.6286 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.9591 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 -5.0585 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -5.7085 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.1244 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -2.1320 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.4194 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.0929 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.0281 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -2.6101 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -3.6159 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 0.1487 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.4523 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.2539 3.7743 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 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 22 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 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 2 0 29 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 65 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 73 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 80 5 1 0 38 31 1 0 53 48 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 6 4 88 1 0 4 89 1 0 4 90 1 0 5 91 1 6 9 92 1 0 9 93 1 0 9 94 1 0 10 95 1 6 11 96 1 6 12 97 1 0 12 98 1 0 12 99 1 0 13100 1 0 13101 1 0 13102 1 0 16103 1 0 17104 1 0 17105 1 0 21106 1 0 21107 1 0 21108 1 0 22109 1 6 23110 1 6 24111 1 0 24112 1 0 24113 1 0 25114 1 0 25115 1 0 25116 1 0 28117 1 0 29118 1 1 30119 1 0 30120 1 0 32121 1 0 33122 1 0 36123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 42128 1 1 43129 1 1 44130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 45135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 1 57145 1 0 57146 1 0 57147 1 0 58148 1 6 59149 1 1 60150 1 0 60151 1 0 60152 1 0 61153 1 0 61154 1 0 61155 1 0 64156 1 0 65157 1 6 66158 1 1 67159 1 0 67160 1 0 67161 1 0 68162 1 0 68163 1 0 68164 1 0 72165 1 0 72166 1 0 72167 1 0 73168 1 6 74169 1 0 74170 1 0 77171 1 0 81172 1 0 81173 1 0 81174 1 0 M END 3D SDF for NP0019971 (Clavariopsin E)Mrv1652307042107503D 174176 0 0 0 0 999 V2000 -7.6251 4.2055 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 3.1601 2.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0519 2.6581 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1661 1.9820 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 1.8989 1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6094 2.6970 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.4733 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 3.6762 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.8654 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 3.5755 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3950 4.4234 -1.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8897 4.1587 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 5.8617 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 3.4675 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.4862 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.2144 -1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 5.5744 -1.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2926 5.7890 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 6.3195 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 5.4596 -0.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.4507 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 4.2673 -1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1188 4.5216 -3.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 3.1763 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 5.4387 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.6423 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 4.4027 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 2.3003 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 1.3583 0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2940 1.8686 1.2922 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2961 2.4575 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.7961 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 4.3422 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 3.5475 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.0983 4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 5.4377 4.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 2.2077 3.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.6639 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 0.3836 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.8937 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.9093 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.0592 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2089 -1.8712 -0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6549 -0.9194 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -3.1979 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.7364 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.8849 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -4.0733 -2.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -4.5142 -3.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4523 -5.5899 -3.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6826 -6.8527 -3.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2643 -6.4026 -1.8547 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4877 -5.1467 -1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -5.1192 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -5.4155 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -4.7804 1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.1551 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -5.0544 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0216 -6.4497 1.3484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8059 -7.4605 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -6.6482 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -4.0488 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -3.0658 2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -4.0222 1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.0251 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2165 -4.7009 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 -6.1503 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -4.8522 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.7593 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.4475 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -1.7850 -0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 -1.3534 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -1.0844 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2391 -1.7073 0.0886 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9908 -1.9662 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 -1.6584 -2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 -2.6198 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -0.6182 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.3499 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.6027 1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 0.5379 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 4.9717 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 3.6652 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 4.6587 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 2.3155 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 3.6304 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 3.6289 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 1.6381 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 2.7473 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.1914 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 1.6984 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 5.3022 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 5.5708 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 4.5525 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 2.5203 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 4.0230 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.2697 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.1152 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 4.8852 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 6.4156 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 6.3173 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 6.1770 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.7074 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 6.2592 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 5.9944 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 6.1393 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 7.4200 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 6.7947 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 3.5087 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.7989 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 3.4295 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 2.6055 -3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.6148 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 6.1485 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 6.0720 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 4.9061 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 1.9020 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.6745 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 2.6176 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0097 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 4.4938 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 5.4061 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 5.5527 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 6.0193 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 6.0043 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.5624 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.6047 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -2.7439 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.5470 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -1.4710 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -0.2312 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -0.2724 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -3.5700 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.9879 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -3.0978 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -3.6755 -4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -4.9227 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -5.8348 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -5.2194 -3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -7.5552 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -7.3278 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -6.1708 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -7.1817 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -5.3710 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -3.0627 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -4.5107 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -4.3409 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -5.0781 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -6.7416 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -7.4930 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -7.3309 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -8.5056 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -7.6501 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -5.8958 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -6.7172 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.9900 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -4.7756 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -4.3117 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -6.6758 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.1370 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -6.6286 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.9591 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 -5.0585 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -5.7085 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.1244 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -2.1320 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.4194 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.0929 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.0281 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -2.6101 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -3.6159 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 0.1487 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.4523 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.2539 3.7743 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 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 20 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 22 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 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 29 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 58 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 65 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 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 5 1 0 0 0 0 38 31 1 0 0 0 0 53 48 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 2 85 1 0 0 0 0 2 86 1 0 0 0 0 3 87 1 6 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 4 90 1 0 0 0 0 5 91 1 6 0 0 0 9 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 10 95 1 6 0 0 0 11 96 1 6 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 12 99 1 0 0 0 0 13100 1 0 0 0 0 13101 1 0 0 0 0 13102 1 0 0 0 0 16103 1 0 0 0 0 17104 1 0 0 0 0 17105 1 0 0 0 0 21106 1 0 0 0 0 21107 1 0 0 0 0 21108 1 0 0 0 0 22109 1 6 0 0 0 23110 1 6 0 0 0 24111 1 0 0 0 0 24112 1 0 0 0 0 24113 1 0 0 0 0 25114 1 0 0 0 0 25115 1 0 0 0 0 25116 1 0 0 0 0 28117 1 0 0 0 0 29118 1 1 0 0 0 30119 1 0 0 0 0 30120 1 0 0 0 0 32121 1 0 0 0 0 33122 1 0 0 0 0 36123 1 0 0 0 0 36124 1 0 0 0 0 36125 1 0 0 0 0 37126 1 0 0 0 0 38127 1 0 0 0 0 42128 1 1 0 0 0 43129 1 1 0 0 0 44130 1 0 0 0 0 44131 1 0 0 0 0 44132 1 0 0 0 0 45133 1 0 0 0 0 45134 1 0 0 0 0 45135 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 52143 1 0 0 0 0 53144 1 1 0 0 0 57145 1 0 0 0 0 57146 1 0 0 0 0 57147 1 0 0 0 0 58148 1 6 0 0 0 59149 1 1 0 0 0 60150 1 0 0 0 0 60151 1 0 0 0 0 60152 1 0 0 0 0 61153 1 0 0 0 0 61154 1 0 0 0 0 61155 1 0 0 0 0 64156 1 0 0 0 0 65157 1 6 0 0 0 66158 1 1 0 0 0 67159 1 0 0 0 0 67160 1 0 0 0 0 67161 1 0 0 0 0 68162 1 0 0 0 0 68163 1 0 0 0 0 68164 1 0 0 0 0 72165 1 0 0 0 0 72166 1 0 0 0 0 72167 1 0 0 0 0 73168 1 6 0 0 0 74169 1 0 0 0 0 74170 1 0 0 0 0 77171 1 0 0 0 0 81172 1 0 0 0 0 81173 1 0 0 0 0 81174 1 0 0 0 0 M END > <DATABASE_ID> NP0019971 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 > <INCHI_KEY> YVGDGMUNONEDAP-HPNSOWIOSA-N > <FORMULA> C58H93N9O14 > <MOLECULAR_WEIGHT> 1140.431 > <EXACT_MASS> 1139.684198711 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 174 > <JCHEM_AVERAGE_POLARIZABILITY> 122.95994454067257 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12-[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,15,21,27-pentakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid > <ALOGPS_LOGP> 3.71 > <JCHEM_LOGP> 3.257204144333336 > <ALOGPS_LOGS> -4.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.742871334598648 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.308780267381814 > <JCHEM_PKA_STRONGEST_BASIC> -2.5064123751919904 > <JCHEM_POLAR_SURFACE_AREA> 281.99 > <JCHEM_REFRACTIVITY> 298.9961000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.19e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12-[(2S)-butan-2-yl]-3,6,15,21,27-pentaisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019971 (Clavariopsin E)RDKit 3D 174176 0 0 0 0 0 0 0 0999 V2000 -7.6251 4.2055 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 3.1601 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.6581 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1661 1.9820 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 1.8989 1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6094 2.6970 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.4733 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 3.6762 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 4.8654 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 3.5755 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3950 4.4234 -1.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8897 4.1587 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 5.8617 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 3.4675 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.4862 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.2144 -1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 5.5744 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 5.7890 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 6.3195 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 5.4596 -0.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 6.4507 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 4.2673 -1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1188 4.5216 -3.0206 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 3.1763 -3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 5.4387 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.6423 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 4.4027 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 2.3003 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 1.3583 0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2940 1.8686 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 2.4575 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 3.7961 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 4.3422 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 3.5475 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 4.0983 4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 5.4377 4.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 2.2077 3.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 1.6639 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 0.3836 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.8937 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.9093 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.0592 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2089 -1.8712 -0.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6549 -0.9194 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 -3.1979 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.7364 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.8849 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -4.0733 -2.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -4.5142 -3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -5.5899 -3.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -6.8527 -3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -6.4026 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -5.1467 -1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 -5.1192 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -5.4155 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -4.7804 1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.1551 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -5.0544 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0216 -6.4497 1.3484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8059 -7.4605 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -6.6482 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -4.0488 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -3.0658 2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -4.0222 1.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -4.0251 0.2815 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2165 -4.7009 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 -6.1503 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -4.8522 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -2.7593 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.4475 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -1.7850 -0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 -1.3534 -2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -1.0844 -0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2391 -1.7073 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 -1.9662 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 -1.6584 -2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 -2.6198 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -0.6182 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.3499 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.6027 1.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 0.5379 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 4.9717 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 3.6652 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 4.6587 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 2.3155 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 3.6304 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 3.6289 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7366 1.6381 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 2.7473 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6598 1.1914 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 1.6984 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 5.3022 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 5.5708 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 4.5525 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 2.5203 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 4.0230 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.2697 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 3.1152 -2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 4.8852 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 6.4156 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 6.3173 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 6.1770 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 3.7074 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 6.2592 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 5.9944 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 6.1393 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 7.4200 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 6.7947 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 3.5087 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.7989 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 3.4295 -4.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 2.6055 -3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.6148 -3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 6.1485 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 6.0720 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 4.9061 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 1.9020 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.6745 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 2.6176 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.0097 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 4.4938 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 5.4061 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6274 5.5527 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 6.0193 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 6.0043 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 1.5624 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.6047 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -2.7439 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.5470 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -1.4710 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -0.2312 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -0.2724 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -3.5700 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.9879 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -3.0978 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -3.6755 -4.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -4.9227 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -5.8348 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -5.2194 -3.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -7.5552 -3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -7.3278 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -6.1708 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -7.1817 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -5.3710 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -3.0627 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -4.5107 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -4.3409 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -5.0781 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -6.7416 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -7.4930 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -7.3309 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -8.5056 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -7.6501 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -5.8958 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -6.7172 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.9900 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -4.7756 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -4.3117 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -6.6758 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.1370 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -6.6286 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -3.9591 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 -5.0585 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -5.7085 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -1.1244 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -2.1320 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.4194 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -0.0929 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.0281 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -2.6101 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2870 -3.6159 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 0.1487 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.4523 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.2539 3.7743 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 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 22 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 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 2 0 29 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 65 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 73 78 1 0 78 79 2 0 78 80 1 0 80 81 1 0 80 5 1 0 38 31 1 0 53 48 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 6 4 88 1 0 4 89 1 0 4 90 1 0 5 91 1 6 9 92 1 0 9 93 1 0 9 94 1 0 10 95 1 6 11 96 1 6 12 97 1 0 12 98 1 0 12 99 1 0 13100 1 0 13101 1 0 13102 1 0 16103 1 0 17104 1 0 17105 1 0 21106 1 0 21107 1 0 21108 1 0 22109 1 6 23110 1 6 24111 1 0 24112 1 0 24113 1 0 25114 1 0 25115 1 0 25116 1 0 28117 1 0 29118 1 1 30119 1 0 30120 1 0 32121 1 0 33122 1 0 36123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 42128 1 1 43129 1 1 44130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 45135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 1 57145 1 0 57146 1 0 57147 1 0 58148 1 6 59149 1 1 60150 1 0 60151 1 0 60152 1 0 61153 1 0 61154 1 0 61155 1 0 64156 1 0 65157 1 6 66158 1 1 67159 1 0 67160 1 0 67161 1 0 68162 1 0 68163 1 0 68164 1 0 72165 1 0 72166 1 0 72167 1 0 73168 1 6 74169 1 0 74170 1 0 77171 1 0 81172 1 0 81173 1 0 81174 1 0 M END PDB for NP0019971 (Clavariopsin E)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 -7.625 4.205 2.438 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.500 3.160 2.621 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.052 2.658 1.292 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.166 1.982 0.522 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.773 1.899 1.247 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.609 2.697 1.721 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.206 2.473 2.916 0.00 0.00 O+0 HETATM 8 N UNK 0 -2.924 3.676 0.954 0.00 0.00 N+0 HETATM 9 C UNK 0 -2.515 4.865 1.726 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.614 3.575 -0.455 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.395 4.423 -1.368 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.890 4.159 -2.789 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.562 5.862 -1.098 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.149 3.467 -0.722 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.610 2.486 -0.070 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.315 4.214 -1.521 0.00 0.00 N+0 HETATM 17 C UNK 0 0.159 5.574 -1.397 0.00 0.00 C+0 HETATM 18 C UNK 0 1.293 5.789 -0.512 0.00 0.00 C+0 HETATM 19 O UNK 0 1.058 6.319 0.637 0.00 0.00 O+0 HETATM 20 N UNK 0 2.684 5.460 -0.797 0.00 0.00 N+0 HETATM 21 C UNK 0 3.603 6.451 -0.307 0.00 0.00 C+0 HETATM 22 C UNK 0 3.028 4.267 -1.498 0.00 0.00 C+0 HETATM 23 C UNK 0 3.119 4.522 -3.021 0.00 0.00 C+0 HETATM 24 C UNK 0 3.471 3.176 -3.673 0.00 0.00 C+0 HETATM 25 C UNK 0 4.245 5.439 -3.360 0.00 0.00 C+0 HETATM 26 C UNK 0 4.291 3.642 -1.138 0.00 0.00 C+0 HETATM 27 O UNK 0 5.331 4.403 -1.119 0.00 0.00 O+0 HETATM 28 N UNK 0 4.584 2.300 -0.797 0.00 0.00 N+0 HETATM 29 C UNK 0 3.917 1.358 0.029 0.00 0.00 C+0 HETATM 30 C UNK 0 3.294 1.869 1.292 0.00 0.00 C+0 HETATM 31 C UNK 0 4.296 2.458 2.212 0.00 0.00 C+0 HETATM 32 C UNK 0 4.624 3.796 2.237 0.00 0.00 C+0 HETATM 33 C UNK 0 5.575 4.342 3.085 0.00 0.00 C+0 HETATM 34 C UNK 0 6.247 3.547 3.958 0.00 0.00 C+0 HETATM 35 O UNK 0 7.189 4.098 4.793 0.00 0.00 O+0 HETATM 36 C UNK 0 7.558 5.438 4.856 0.00 0.00 C+0 HETATM 37 C UNK 0 5.959 2.208 3.975 0.00 0.00 C+0 HETATM 38 C UNK 0 5.003 1.664 3.120 0.00 0.00 C+0 HETATM 39 C UNK 0 3.046 0.384 -0.714 0.00 0.00 C+0 HETATM 40 O UNK 0 2.383 0.894 -1.664 0.00 0.00 O+0 HETATM 41 O UNK 0 2.987 -0.909 -0.384 0.00 0.00 O+0 HETATM 42 C UNK 0 3.722 -2.059 -0.667 0.00 0.00 C+0 HETATM 43 C UNK 0 5.209 -1.871 -0.750 0.00 0.00 C+0 HETATM 44 C UNK 0 5.655 -0.919 -1.833 0.00 0.00 C+0 HETATM 45 C UNK 0 5.875 -3.198 -1.003 0.00 0.00 C+0 HETATM 46 C UNK 0 3.219 -2.736 -1.892 0.00 0.00 C+0 HETATM 47 O UNK 0 2.934 -1.885 -2.831 0.00 0.00 O+0 HETATM 48 N UNK 0 3.021 -4.073 -2.159 0.00 0.00 N+0 HETATM 49 C UNK 0 3.414 -4.514 -3.527 0.00 0.00 C+0 HETATM 50 C UNK 0 2.452 -5.590 -3.978 0.00 0.00 C+0 HETATM 51 C UNK 0 2.683 -6.853 -3.160 0.00 0.00 C+0 HETATM 52 C UNK 0 3.264 -6.403 -1.855 0.00 0.00 C+0 HETATM 53 C UNK 0 2.488 -5.147 -1.375 0.00 0.00 C+0 HETATM 54 C UNK 0 2.663 -5.119 0.059 0.00 0.00 C+0 HETATM 55 O UNK 0 3.787 -5.415 0.545 0.00 0.00 O+0 HETATM 56 N UNK 0 1.659 -4.780 1.044 0.00 0.00 N+0 HETATM 57 C UNK 0 2.111 -4.155 2.282 0.00 0.00 C+0 HETATM 58 C UNK 0 0.255 -5.054 0.850 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.022 -6.450 1.348 0.00 0.00 C+0 HETATM 60 C UNK 0 0.806 -7.460 0.594 0.00 0.00 C+0 HETATM 61 C UNK 0 0.187 -6.648 2.810 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.650 -4.049 1.434 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.051 -3.066 2.011 0.00 0.00 O+0 HETATM 64 N UNK 0 -2.038 -4.022 1.444 0.00 0.00 N+0 HETATM 65 C UNK 0 -2.945 -4.025 0.282 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.216 -4.701 0.615 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.872 -6.150 1.020 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.037 -4.852 -0.642 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.961 -2.759 -0.414 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.733 -2.447 -0.794 0.00 0.00 O+0 HETATM 71 N UNK 0 -3.885 -1.785 -0.796 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.763 -1.353 -2.228 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.885 -1.084 -0.048 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.239 -1.707 0.089 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.991 -1.966 -1.113 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.625 -1.658 -2.249 0.00 0.00 O+0 HETATM 77 O UNK 0 -8.235 -2.620 -0.967 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.384 -0.618 1.283 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.567 -1.350 1.948 0.00 0.00 O+0 HETATM 80 N UNK 0 -4.760 0.603 1.871 0.00 0.00 N+0 HETATM 81 C UNK 0 -5.158 0.538 3.294 0.00 0.00 C+0 HETATM 82 H UNK 0 -7.353 4.972 1.713 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.565 3.665 2.124 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.863 4.659 3.423 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.052 2.316 3.134 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.735 3.630 3.233 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.888 3.629 0.676 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.737 1.638 -0.439 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.962 2.747 0.270 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.660 1.191 1.087 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.591 1.698 0.155 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.579 5.302 1.349 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.344 5.571 1.877 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.247 4.553 2.782 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.006 2.520 -0.729 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.464 4.023 -1.423 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.698 4.270 -3.541 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.547 3.115 -2.836 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.098 4.885 -3.084 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.301 6.416 -2.054 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.919 6.317 -0.337 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.646 6.177 -0.952 0.00 0.00 H+0 HETATM 103 H UNK 0 0.061 3.707 -2.395 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.683 6.259 -1.062 0.00 0.00 H+0 HETATM 105 H UNK 0 0.393 5.994 -2.400 0.00 0.00 H+0 HETATM 106 H UNK 0 4.614 6.139 -0.086 0.00 0.00 H+0 HETATM 107 H UNK 0 3.565 7.420 -0.883 0.00 0.00 H+0 HETATM 108 H UNK 0 3.212 6.795 0.718 0.00 0.00 H+0 HETATM 109 H UNK 0 2.193 3.509 -1.437 0.00 0.00 H+0 HETATM 110 H UNK 0 2.157 4.799 -3.453 0.00 0.00 H+0 HETATM 111 H UNK 0 3.952 3.430 -4.665 0.00 0.00 H+0 HETATM 112 H UNK 0 2.568 2.606 -3.925 0.00 0.00 H+0 HETATM 113 H UNK 0 4.228 2.615 -3.120 0.00 0.00 H+0 HETATM 114 H UNK 0 3.862 6.149 -4.143 0.00 0.00 H+0 HETATM 115 H UNK 0 4.562 6.072 -2.523 0.00 0.00 H+0 HETATM 116 H UNK 0 5.156 4.906 -3.741 0.00 0.00 H+0 HETATM 117 H UNK 0 5.498 1.902 -1.255 0.00 0.00 H+0 HETATM 118 H UNK 0 4.770 0.675 0.461 0.00 0.00 H+0 HETATM 119 H UNK 0 2.497 2.618 1.114 0.00 0.00 H+0 HETATM 120 H UNK 0 2.809 1.010 1.819 0.00 0.00 H+0 HETATM 121 H UNK 0 4.135 4.494 1.591 0.00 0.00 H+0 HETATM 122 H UNK 0 5.779 5.406 3.048 0.00 0.00 H+0 HETATM 123 H UNK 0 8.627 5.553 5.204 0.00 0.00 H+0 HETATM 124 H UNK 0 6.966 6.019 5.617 0.00 0.00 H+0 HETATM 125 H UNK 0 7.505 6.004 3.923 0.00 0.00 H+0 HETATM 126 H UNK 0 6.495 1.562 4.673 0.00 0.00 H+0 HETATM 127 H UNK 0 4.827 0.605 3.189 0.00 0.00 H+0 HETATM 128 H UNK 0 3.555 -2.744 0.203 0.00 0.00 H+0 HETATM 129 H UNK 0 5.597 -1.547 0.255 0.00 0.00 H+0 HETATM 130 H UNK 0 6.132 -1.471 -2.681 0.00 0.00 H+0 HETATM 131 H UNK 0 4.870 -0.231 -2.182 0.00 0.00 H+0 HETATM 132 H UNK 0 6.458 -0.272 -1.372 0.00 0.00 H+0 HETATM 133 H UNK 0 6.453 -3.570 -0.125 0.00 0.00 H+0 HETATM 134 H UNK 0 5.168 -3.988 -1.304 0.00 0.00 H+0 HETATM 135 H UNK 0 6.585 -3.098 -1.881 0.00 0.00 H+0 HETATM 136 H UNK 0 3.306 -3.676 -4.244 0.00 0.00 H+0 HETATM 137 H UNK 0 4.420 -4.923 -3.476 0.00 0.00 H+0 HETATM 138 H UNK 0 2.658 -5.835 -5.038 0.00 0.00 H+0 HETATM 139 H UNK 0 1.402 -5.219 -3.872 0.00 0.00 H+0 HETATM 140 H UNK 0 3.322 -7.555 -3.703 0.00 0.00 H+0 HETATM 141 H UNK 0 1.703 -7.328 -2.951 0.00 0.00 H+0 HETATM 142 H UNK 0 4.353 -6.171 -1.896 0.00 0.00 H+0 HETATM 143 H UNK 0 3.098 -7.182 -1.099 0.00 0.00 H+0 HETATM 144 H UNK 0 1.441 -5.371 -1.701 0.00 0.00 H+0 HETATM 145 H UNK 0 2.229 -3.063 2.149 0.00 0.00 H+0 HETATM 146 H UNK 0 3.132 -4.511 2.559 0.00 0.00 H+0 HETATM 147 H UNK 0 1.485 -4.341 3.147 0.00 0.00 H+0 HETATM 148 H UNK 0 0.007 -5.078 -0.253 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.083 -6.742 1.089 0.00 0.00 H+0 HETATM 150 H UNK 0 1.855 -7.493 0.926 0.00 0.00 H+0 HETATM 151 H UNK 0 0.787 -7.331 -0.500 0.00 0.00 H+0 HETATM 152 H UNK 0 0.422 -8.506 0.764 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.251 -7.650 3.102 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.297 -5.896 3.449 0.00 0.00 H+0 HETATM 155 H UNK 0 1.251 -6.717 3.107 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.539 -3.990 2.365 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.410 -4.776 -0.409 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.746 -4.312 1.484 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.401 -6.676 0.174 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.261 -6.137 1.921 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.867 -6.629 1.261 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.910 -3.959 -1.313 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.093 -5.059 -0.395 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.648 -5.708 -1.208 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.660 -1.124 -2.406 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.103 -2.132 -2.919 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.262 -0.419 -2.430 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.118 -0.093 -0.568 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.868 -1.028 0.795 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.128 -2.610 0.755 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.287 -3.616 -1.098 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.171 0.149 3.434 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.008 1.452 3.845 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.496 -0.254 3.774 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 5 87 CONECT 4 3 88 89 90 CONECT 5 3 6 80 91 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 92 93 94 CONECT 10 8 11 14 95 CONECT 11 10 12 13 96 CONECT 12 11 97 98 99 CONECT 13 11 100 101 102 CONECT 14 10 15 16 CONECT 15 14 CONECT 16 14 17 103 CONECT 17 16 18 104 105 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 106 107 108 CONECT 22 20 23 26 109 CONECT 23 22 24 25 110 CONECT 24 23 111 112 113 CONECT 25 23 114 115 116 CONECT 26 22 27 28 CONECT 27 26 CONECT 28 26 29 117 CONECT 29 28 30 39 118 CONECT 30 29 31 119 120 CONECT 31 30 32 38 CONECT 32 31 33 121 CONECT 33 32 34 122 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 123 124 125 CONECT 37 34 38 126 CONECT 38 37 31 127 CONECT 39 29 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 46 128 CONECT 43 42 44 45 129 CONECT 44 43 130 131 132 CONECT 45 43 133 134 135 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 53 CONECT 49 48 50 136 137 CONECT 50 49 51 138 139 CONECT 51 50 52 140 141 CONECT 52 51 53 142 143 CONECT 53 52 54 48 144 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 145 146 147 CONECT 58 56 59 62 148 CONECT 59 58 60 61 149 CONECT 60 59 150 151 152 CONECT 61 59 153 154 155 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 65 156 CONECT 65 64 66 69 157 CONECT 66 65 67 68 158 CONECT 67 66 159 160 161 CONECT 68 66 162 163 164 CONECT 69 65 70 71 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 165 166 167 CONECT 73 71 74 78 168 CONECT 74 73 75 169 170 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 171 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 81 5 CONECT 81 80 172 173 174 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 9 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 13 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 21 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 25 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 32 CONECT 122 33 CONECT 123 36 CONECT 124 36 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 45 CONECT 135 45 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 57 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 67 CONECT 162 68 CONECT 163 68 CONECT 164 68 CONECT 165 72 CONECT 166 72 CONECT 167 72 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 77 CONECT 172 81 CONECT 173 81 CONECT 174 81 MASTER 0 0 0 0 0 0 0 0 174 0 352 0 END SMILES for NP0019971 (Clavariopsin E)[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019971 (Clavariopsin E)InChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 3D Structure for NP0019971 (Clavariopsin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C58H93N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1140.4310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1139.68420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12-[(2S)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,15,21,27-pentakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12-[(2S)-butan-2-yl]-3,6,15,21,27-pentaisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H](OC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YVGDGMUNONEDAP-HPNSOWIOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA025210 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145720979 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|