Mrv0541 10161413012D 74 77 0 0 1 0 999 V2000 1.7243 4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 5.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3263 6.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3882 5.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 7.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 6.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 7.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 8.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 4.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5542 6.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7472 6.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8091 5.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1952 5.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2571 4.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 6.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 5.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 9.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 3.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 5.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8981 4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3362 2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 4.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7743 6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8362 5.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3534 6.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6551 2.8107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6354 5.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4845 7.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4501 5.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 3.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6057 2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 6.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6057 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 9.0690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5932 3.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7592 4.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0911 4.5770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7816 9.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 2.1976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9054 7.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 5.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 9.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 1.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 6.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 5.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 8.3154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 3.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 4.5515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 2.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 8.7447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 10.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 7.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 1.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 4.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 7.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 3.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3585 8.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 10.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 1.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5391 3.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 15 14 2 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 21 20 2 0 0 0 0 23 22 1 0 0 0 0 29 1 1 0 0 0 0 29 2 1 0 0 0 0 29 24 1 0 0 0 0 30 3 1 0 0 0 0 30 20 1 0 0 0 0 30 25 2 0 0 0 0 31 4 1 6 0 0 0 31 25 1 0 0 0 0 32 5 1 6 0 0 0 33 6 1 6 0 0 0 34 7 1 1 0 0 0 35 8 2 0 0 0 0 36 16 2 0 0 0 0 36 17 1 0 0 0 0 36 26 1 0 0 0 0 37 27 1 0 0 0 0 37 28 2 0 0 0 0 38 18 2 0 0 0 0 38 37 1 0 0 0 0 39 21 1 6 0 0 0 39 32 1 0 0 0 0 40 19 2 0 0 0 0 40 38 1 0 0 0 0 41 22 1 0 0 0 0 42 24 1 1 0 0 0 43 27 1 1 0 0 0 44 26 1 0 0 0 0 44 31 1 0 0 0 0 45 23 1 0 0 0 0 46 33 1 0 0 0 0 47 32 1 0 0 0 0 48 33 1 0 0 0 0 49 34 1 0 0 0 0 50 35 1 0 0 0 0 51 43 1 0 0 0 0 52 42 1 0 0 0 0 41 53 1 6 0 0 0 46 54 1 6 0 0 0 55 28 1 0 0 0 0 55 40 1 0 0 0 0 56 34 1 0 0 0 0 56 50 2 0 0 0 0 57 39 1 0 0 0 0 57 51 2 0 0 0 0 58 41 1 0 0 0 0 58 47 2 0 0 0 0 59 43 1 0 0 0 0 59 48 2 0 0 0 0 60 42 1 0 0 0 0 60 49 2 0 0 0 0 61 46 1 0 0 0 0 61 52 2 0 0 0 0 62 9 1 0 0 0 0 62 35 1 0 0 0 0 62 45 1 0 0 0 0 63 45 2 0 0 0 0 47 64 1 4 0 0 0 48 65 1 4 0 0 0 49 66 1 4 0 0 0 50 67 1 4 0 0 0 51 68 1 4 0 0 0 52 69 1 4 0 0 0 70 53 2 0 0 0 0 71 53 1 0 0 0 0 72 54 2 0 0 0 0 73 54 1 0 0 0 0 74 10 1 0 0 0 0 44 74 1 1 0 0 0 M END > T3D3614 > t3db > CO[C@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H](C)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](C)N=C(O)C(=C)N(C)C(=O)CC[C@@H](N=C(O)[C@H]1C)C(O)=O)C(O)=O > InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44+,46+/m0/s1 > CJIASZBWXIFQMU-JCEGHRTGSA-N > C54H72N8O12 > 1025.1959 > 1024.526969808 > 18 > 146 > 108.93305346947984 > 0 > 9 > 0 > 0 > (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid > 3.45 > 8.147064417666666 > -5.23 > 1 > 4 > -2 > 3.487420733592777 > 3.052357483627521 > 315.46999999999997 > 278.98440000000005 > 13 > 0 > 6.08e-03 g/l > (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid > 0 > T3D3614 > Microcystin-LW > 157622-02-1 > MCYST-LW; Microcystin-lw > Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound $$$$