CDK 1030232203 64 66 0 0 0 0 0 0 0 0999 V2000 4.9139 -3.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -2.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -3.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.1851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8166 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6548 -1.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -4.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -4.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4342 -4.1111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 -3.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 -4.9161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2779 -1.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7481 0.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8207 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0076 -5.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 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 8.5681 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4576 -3.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2332 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3142 0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -1.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0058 -2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9055 -0.1813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2759 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6427 -2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5703 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0654 -0.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5068 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4153 -2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4795 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1443 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7240 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0535 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6333 2.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2980 2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 15 10 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 6 0 0 0 20 15 1 0 0 0 0 16 21 2 0 0 0 0 22 16 1 0 0 0 0 23 18 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 1 0 0 0 20 26 1 0 0 0 0 22 27 1 1 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 6 0 0 0 24 31 2 0 0 0 0 32 24 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 1 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 34 43 1 0 0 0 0 44 36 1 0 0 0 0 37 45 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 41 49 1 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 52 2 0 0 0 0 44 53 1 6 0 0 0 47 54 2 0 0 0 0 48 55 1 0 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 51 58 2 0 0 0 0 53 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 2 0 0 0 0 62 64 2 0 0 0 0 44 47 1 0 0 0 0 52 58 1 0 0 0 0 63 64 1 0 0 0 0 M END > CHEBI:222924 > Kahalalide A > 2 > N-[(2R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide > C46H67N7O11 > 894.080 > 893.48986 > 0 > O=C1O[C@H]([C@@H](NC(=O)[C@H](NC(=O)C(CC)C)CC2=CC=CC=C2)C(=O)N[C@@H](C(=O)N[C@H](CC3=CC=CC=C3)C(N[C@H](C(N[C@@H](C(N[C@H]1CO)=O)[C@H](O)C)=O)CC(C)C)=O)CC(C)C)C > InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28-,29+,32-,33+,34-,35-,36+,37-,38-/m1/s1 > WEBZVDAMOOBHRC-DRVIOHKISA-N $$$$