166548 Mrv0541 02231214372D 87 93 0 0 1 0 999 V2000 8.3213 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2830 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -2.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 3.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5972 0.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -1.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -1.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4287 -0.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 1.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -3.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 2.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 2.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6346 0.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 2.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 -0.6276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 0.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 1.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -0.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -2.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -0.4463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 3.3723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4975 2.7354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0526 2.0464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2149 3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 2.2600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2557 -0.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2260 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 -2.0503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8936 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 3.0850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8350 -0.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8267 0.6099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5412 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -0.8734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1123 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 -2.4099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3571 1.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2516 -1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 3.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -1.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4508 -3.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0749 2.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8713 -1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2526 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4084 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5329 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8816 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0521 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1766 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9985 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3471 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1690 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6422 -0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5177 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4641 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3396 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8128 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9297 0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1079 -0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4030 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2248 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6980 -1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 2.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 2.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 0.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -3.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 6 0 0 0 2 30 2 0 0 0 0 3 31 2 0 0 0 0 35 4 1 6 0 0 0 37 5 1 6 0 0 0 38 6 1 6 0 0 0 42 7 1 6 0 0 0 8 40 2 0 0 0 0 9 41 2 0 0 0 0 45 10 1 1 0 0 0 11 43 2 0 0 0 0 49 12 1 1 0 0 0 50 13 1 6 0 0 0 14 51 2 0 0 0 0 15 54 2 0 0 0 0 16 60 1 0 0 0 0 17 77 1 0 0 0 0 17 79 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 30 1 0 0 0 0 19 33 1 0 0 0 0 19 36 1 0 0 0 0 19 41 1 0 0 0 0 20 31 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 21 43 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 44 1 0 0 0 0 23 51 1 0 0 0 0 48 24 1 1 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 6 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 83 1 6 0 0 0 30 32 1 0 0 0 0 32 37 1 0 0 0 0 32 84 1 6 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 33 85 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 47 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 45 1 0 0 0 0 39 86 1 1 0 0 0 41 44 1 0 0 0 0 42 46 1 0 0 0 0 44 49 1 0 0 0 0 44 87 1 1 0 0 0 45 50 1 0 0 0 0 46 48 1 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 2 0 0 0 0 57 61 2 0 0 0 0 57 62 1 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 61 63 1 0 0 0 0 62 64 2 0 0 0 0 63 65 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 67 69 1 0 0 0 0 68 70 2 0 0 0 0 69 71 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 2 0 0 0 0 75 77 2 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 M END > T3D2763 > t3db > [H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O > InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 > JHVAMHSQVVQIOT-MFAJLEFUSA-N > C58H73N7O17 > 1140.2369 > 1139.506293945 > 17 > 122.37763185616006 > 0 > 14 > 0 > 0 > N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide > 1.87 > -1.4572171509999994 > -4.31 > 1 > 7 > 0 > 11.029550725960197 > 9.457179266012721 > -3.484584020108345 > 377.41999999999985 > 292.29319999999984 > 14 > 0 > 5.64e-02 g/l > anidulafungin > 0 > T3D2763 > Anidulafungin > 166663-25-8 > (4R,5R)-4,5-Dihydroxy-N²-[[4''-(pentyloxy)-p-terphenyl-4-yl]carbonyl]-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6->1)-peptide; Anidulafungina; Anidulafungine; Anidulafunginum; Ecalta; Eraxis; V-Echinocandin > Organic Compound; Amine; Ether; Amide; Ester; Drug; Food Toxin; Antifungal Agent; Antibiotic, Antifungal; Metabolite; Synthetic Compound $$$$