Mrv0541 10161413332D 71 73 0 0 1 0 999 V2000 1.9419 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 0.2660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6564 0.6785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9419 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 0.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 0.2660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9159 -0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6303 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -1.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 0.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 1.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9159 1.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 1.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 2.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 3.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 4.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 4.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 4.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 1.5035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7738 2.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 1.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 1.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 2.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 2.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 1.5035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0606 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7750 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4895 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7750 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 0.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0606 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 -0.4517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8856 0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 -1.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -1.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -2.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4907 -1.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -2.2368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5465 -3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -3.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -3.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 1 0 0 0 9 12 1 6 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 18 16 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 20 22 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 29 1 1 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 26 28 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 1 0 0 0 39 42 1 1 0 0 0 36 38 2 0 0 0 0 42 44 1 0 0 0 0 42 43 2 0 0 0 0 39 41 1 0 0 0 0 41 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 54 57 1 1 0 0 0 54 56 1 0 0 0 0 56 58 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 64 66 1 0 0 0 0 64 65 2 0 0 0 0 58 59 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 20 23 1 0 0 0 0 68 23 1 0 0 0 0 68 69 1 1 0 0 0 69 71 2 0 0 0 0 69 70 1 0 0 0 0 M END > T3D3611 > t3db > CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O > InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 > FEVBMCJUKWWWBT-QVWKUIOOSA-N > C52H71N7O12 > 986.1598 > 985.516070771 > 12 > 142 > 102.691867119932 > 0 > 8 > 0 > 0 > (5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 2.78 > 3.130677662666667 > -5.33 > 1 > 3 > -2 > 4.0289767416198 > 3.4077506942944726 > 278.73999999999995 > 264.76770000000016 > 13 > 0 > 4.58e-03 g/l > (5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > 0 > T3D3611 > Microcystin-LF > 154037-70-4 > 17-Hydroxycholest-4-en-3-one; Microcystin LF; Microcystin-lf > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$