Mrv0541 10031417372D 64 68 0 0 1 0 999 V2000 -0.5690 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 0.2439 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0 1.4171 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 2.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8013 2.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 1.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -1.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7644 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -1.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -2.5088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -2.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -2.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.4972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8129 -2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -3.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -2.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -2.8921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9502 -2.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -4.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -4.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -3.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -0.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 2.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2300 1.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 3.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6703 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 4.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 4.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 4.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -0.1393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6216 -0.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 1 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 1 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 36 30 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 46 2 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 47 62 1 0 0 0 0 63 47 1 1 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 51 58 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 6 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 58 59 2 0 0 0 0 58 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 64 1 0 0 0 0 61 63 1 0 0 0 0 M END > T3D2450 > t3db > CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=CC(O)=CC=C34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2 > InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1 > CIORWBWIBBPXCG-NUCBJAHASA-N > C39H54N10O14S > 918.97 > 918.354167176 > 14 > 118 > 89.27138890458059 > 0 > 13 > 0 > 0 > 2-[(1R,4S,10S,13S,16S,27R,34S)-34-(butan-2-yl)-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide > -1.60 > -7.661279740666666 > -2.09 > 1 > 5 > 0 > 10.083089099699786 > 9.375075280408339 > -5.529577316852756 > 380.88 > 221.3069000000001 > 7 > 0 > 7.41e+00 g/l > 2-[(1R,4S,10S,13S,16S,27R,34S)-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-(sec-butyl)-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide > 0 > T3D2450 > alpha-Amanitin > 23109-05-9 > .alpha.-amanitin; a-Amanitin; Alpha-amanitin; Alpha-amanitin, amanita SP.; Alpha-amanitine; Alpha-amatoxin; Amanitin; α-Amanitin > Organic Compound; Amine; Amide; Mycotoxin; Protein; Fungal Toxin; Natural Compound $$$$