CDK 1029232203 64 66 0 0 0 0 0 0 0 0999 V2000 0.6315 -3.0122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -2.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -3.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -3.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 -3.0910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7943 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -3.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 -1.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.7972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9748 -2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -3.4619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1955 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -1.1851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 -3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1815 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -4.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 -4.1110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2694 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 -3.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 -4.9161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4398 0.8985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -5.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 -5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 -3.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7591 -6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 -0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8148 0.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 -1.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5768 -2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 -0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0393 1.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8491 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7629 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2137 -2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1499 0.2954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8390 1.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 -0.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9863 -2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0779 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8994 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0737 1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6231 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7147 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5727 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4873 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 4 1 1 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 12 10 1 6 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 19 16 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 1 0 0 0 20 23 2 0 0 0 0 24 20 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 1 0 0 0 29 24 1 0 0 0 0 30 26 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 1 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 39 32 1 0 0 0 0 33 40 1 0 0 0 0 35 41 2 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 2 0 0 0 0 39 45 1 0 0 0 0 39 46 1 1 0 0 0 47 42 1 1 0 0 0 48 42 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 54 47 1 0 0 0 0 48 55 1 1 0 0 0 51 56 2 0 0 0 0 53 57 2 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 54 60 1 1 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 59 63 1 0 0 0 0 61 64 2 0 0 0 0 43 48 1 0 0 0 0 47 51 1 0 0 0 0 62 64 1 0 0 0 0 M END > CHEBI:204607 > Micropeptin MZ925 > 2 > [(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulate > C40H63N9O14S > 926.050 > 925.42152 > 0 > S(=O)(=O)(O[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N([C@@H]([C@H](CC)C)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)[C@H](CC)C)=O)CC3=CC=CC=C3)C)=O)[C@H](O)CC2)CCCN=C(N)N)CO)O > InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)62-23(5)31(47-35(54)28(20-50)63-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1 > CBOQYDTUADEFQZ-LKAQEJCWSA-N $$$$