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O 0 0 0 0 0 0 0 0 0 0 0 0 10.9141 -9.7595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9141 -10.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1996 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1996 -11.8220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4851 -12.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6285 -9.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3430 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3430 -10.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0575 -9.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7720 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4864 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2009 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9154 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6298 -9.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0575 -8.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -10.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 39 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 50 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 65 63 1 6 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 65 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 72 70 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 72 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 79 85 1 1 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 88 91 1 1 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 97 99 1 0 0 0 0 94100 1 6 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 103107 1 1 0 0 0 107108 1 0 0 0 0 108109 2 0 0 0 0 108110 1 0 0 0 0 110111 1 0 0 0 0 110112 1 1 0 0 0 3113 1 1 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 114116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 116122 1 6 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 125130 1 1 0 0 0 130131 1 0 0 0 0 131132 2 0 0 0 0 131133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 133139 1 1 0 0 0 2140 1 1 0 0 0 M END > FDB002111 > foodb > CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C > InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1 > HOWHQWFXSLOJEF-MGZLOUMQSA-N > C85H144N26O28S > 2010.275 > 2009.036408844 > 35 > 205.45629477956106 > 0 > 26 > 0 > 0 > (3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid > -2.07 > -19.176190389921807 > -4.08 > 1 > 4 > 4 > 3.804222462540265 > 3.183039093028866 > 11.067087906301687 > 889.78 > 492.8038000000001 > 65 > 0 > 1.68e-01 g/l > (3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid > 0 > FDB002111 > Systemin $$$$