Ketcher 04292111292D 1 1.00000 0.00000 0 76 79 0 1 0 999 V2000 17.5014 -29.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -28.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0912 -30.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0458 -28.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0458 -29.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5968 -27.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0951 -26.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -26.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 -27.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0951 -25.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5968 -26.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -25.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 -26.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0915 -23.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 -24.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 -22.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5879 -22.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0871 -21.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0850 -23.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0921 -21.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0814 -23.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5787 -24.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5807 -22.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5807 -25.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0342 -24.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6242 -24.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6240 -25.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0825 -26.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5807 -27.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5770 -27.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0754 -26.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0861 -26.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0825 -27.9503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0753 -27.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0717 -26.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 -25.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5806 -28.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5772 -28.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0849 -29.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5856 -30.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8336 -29.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7044 -29.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7080 -30.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5772 -30.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 -31.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0783 -29.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0871 -31.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0690 -31.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5713 -32.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0666 -33.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -33.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5642 -32.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5583 -34.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3142 -23.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5587 -24.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4292 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3005 -24.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4247 -22.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0388 -24.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0388 -25.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1696 -23.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1696 -25.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7771 -24.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7771 -25.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9079 -23.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9079 -25.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5153 -24.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5153 -25.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6462 -23.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6462 -25.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8577 -30.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5861 -27.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7934 -28.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5879 -24.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 -27.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0306 -24.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 5 4 1 0 0 0 7 6 1 0 0 0 9 2 1 0 0 0 8 9 1 1 0 0 12 10 2 0 0 0 7 11 1 6 0 0 13 12 1 0 0 0 8 7 1 0 0 0 8 13 1 0 0 0 15 12 1 0 0 0 15 14 1 6 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 6 0 0 17 19 1 0 0 0 16 20 1 6 0 0 19 21 1 0 0 0 22 21 1 1 0 0 21 23 2 0 0 0 26 25 1 0 0 0 27 25 1 0 0 0 22 26 1 0 0 0 24 27 1 0 0 0 24 22 1 0 0 0 29 28 1 1 0 0 24 28 1 0 0 0 30 29 1 0 0 0 31 30 1 0 0 0 28 32 2 0 0 0 29 33 1 0 0 0 30 34 1 6 0 0 31 35 1 0 0 0 35 36 1 0 0 0 33 37 1 0 0 0 37 38 2 0 0 0 39 37 1 1 0 0 39 40 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 1 42 1 0 0 0 41 39 1 0 0 0 40 44 1 0 0 0 44 45 1 0 0 0 44 46 1 6 0 0 40 47 1 6 0 0 45 48 2 0 0 0 45 49 1 0 0 0 49 50 2 0 0 0 50 51 1 0 0 0 51 52 2 0 0 0 48 52 1 0 0 0 51 53 1 0 0 0 26 54 1 6 0 0 15 55 1 1 0 0 55 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 61 59 1 0 0 0 62 60 1 0 0 0 57 61 1 0 0 0 65 63 1 0 0 0 66 64 1 0 0 0 59 65 1 0 0 0 60 66 1 0 0 0 68 67 1 0 0 0 69 67 1 0 0 0 70 68 1 0 0 0 63 69 1 0 0 0 64 70 1 0 0 0 5 71 1 6 0 0 9 72 2 0 0 0 1 73 1 6 0 0 15 74 1 0 0 0 35 75 2 0 0 0 25 76 1 6 0 0 M END > CHEBI:167054 > acrophiarin > A cyclic hexapeptide echinocandin antibiotic with a myristoyl side chain. It is produced by a specific strain of Penicillium arenicola and exhibits antimycotic activity. > 3 > S31794/F-1; antibiotic S31794/F-1 > N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}tetradecanamide > C49H78N8O17 > 1051.202 > 1050.54849 > 0 > [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[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](O)CC(N)=O)NC(=O)CCCCCCCCCCCCC)[C@@H](C)O > InChI=1S/C49H78N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(64)51-30-21-33(62)45(70)55-47(72)39-40(65)25(2)23-57(39)49(74)37(32(61)22-34(50)63)53-46(71)38(42(67)41(66)27-16-18-28(59)19-17-27)54-44(69)31-20-29(60)24-56(31)48(73)36(26(3)58)52-43(30)68/h16-19,25-26,29-33,36-42,45,58-62,65-67,70H,4-15,20-24H2,1-3H3,(H2,50,63)(H,51,64)(H,52,68)(H,53,71)(H,54,69)(H,55,72)/t25-,26+,29+,30-,31-,32+,33+,36-,37-,38-,39-,40-,41-,42-,45+/m0/s1 > QZRPBFSNQQUAAB-QZXUYJGCSA-N > 27494047; 32239586 $$$$