CDK 1030232201 71 71 0 0 0 0 0 0 0 0999 V2000 11.4315 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5736 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 1.2375 0.0000 C 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 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5763 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5763 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8617 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0052 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5763 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.4750 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 21.4342 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7196 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 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 4.2869 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.5375 0.0000 O 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 2 4 1 0 0 0 0 5 3 1 6 0 0 0 4 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 6 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 18 13 1 1 0 0 0 15 19 2 0 0 0 0 20 15 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 1 0 0 0 20 24 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 23 28 1 0 0 0 0 24 29 1 0 0 0 0 30 26 1 6 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 34 28 1 0 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 34 39 1 1 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 39 44 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 2 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 2 0 0 0 0 53 44 1 0 0 0 0 54 49 1 6 0 0 0 50 55 1 0 0 0 0 53 56 1 6 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 54 59 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 62 2 0 0 0 0 58 63 1 0 0 0 0 60 64 2 0 0 0 0 65 60 1 0 0 0 0 61 66 1 0 0 0 0 61 67 1 0 0 0 0 65 68 1 6 0 0 0 65 69 1 0 0 0 0 68 70 1 0 0 0 0 69 71 1 0 0 0 0 38 43 1 0 0 0 0 M END > CHEBI:216363 > Myxoprincomide-c506 > 2 > (2S)-2-[[(3S)-6-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methyl-2-oxopentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoic acid > C45H74N10O16 > 1011.141 > 1010.52843 > 0 > O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)O)C)CCCN)CC1=CC=C(O)C=C1)CO)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)CO)CC(C)C)C(O)(C)C)CO)C(C)C > InChI=1S/C45H74N10O16/c1-22(2)16-28(50-39(64)30(19-56)47-8)38(63)55-36(45(6,7)71)43(68)53-32(21-58)41(66)54-34(23(3)4)35(61)42(67)52-31(20-57)40(65)51-29(17-25-11-13-27(59)14-12-25)37(62)49-26(10-9-15-46)18-33(60)48-24(5)44(69)70/h11-14,22-24,26,28-32,34,36,47,56-59,71H,9-10,15-21,46H2,1-8H3,(H,48,60)(H,49,62)(H,50,64)(H,51,65)(H,52,67)(H,53,68)(H,54,66)(H,55,63)(H,69,70)/t24-,26-,28-,29-,30-,31-,32-,34-,36-/m0/s1 > QKVBZIOMBXJEAO-XFVJEIOMSA-N $$$$