Mrv1652307042108073D 121124 0 0 0 0 999 V2000 9.7425 5.5529 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4805 4.0974 -2.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4005 3.9983 -1.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1347 2.5571 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3721 1.9383 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1309 0.5099 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9928 -0.1169 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8535 -1.5065 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -2.1519 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 -3.5716 0.6315 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8787 -4.2625 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 -3.7413 1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4296 -3.1955 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -2.2596 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -1.7843 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.8677 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.3962 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 0.4439 4.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -0.8948 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.5943 2.2306 C 0 0 2 0 0 0 0 0 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1.6741 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6077 1.2726 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2494 0.9410 1.8090 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2577 2.0422 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 0.0978 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8399 -1.0705 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -0.0794 -1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2286 -1.3322 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 1.0366 -1.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5877 2.2031 -1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 2.9005 -2.8661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8168 4.1856 -2.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 5.1168 -2.8955 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5401 6.3687 -2.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2414 6.8533 -2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1740 4.6865 -2.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5101 4.4597 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 3.4805 -3.6336 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2567 2.5483 -3.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0843 2.8173 -4.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5326 3.3053 -5.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 5.9160 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 6.0876 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1986 5.6124 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1816 3.5590 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4391 3.6622 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 4.4422 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6645 4.5293 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 2.0667 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3196 2.4592 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 2.5240 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2048 1.9093 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9622 -0.0788 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 0.3983 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 -2.0208 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -1.5577 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 -4.0490 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 -4.1574 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -3.3866 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -4.8586 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -3.5637 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -1.8863 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -2.2259 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -0.4792 4.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 0.0612 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -2.3473 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -1.2332 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -2.5303 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -4.5563 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -6.7343 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -9.0604 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -7.1587 3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -4.2748 4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -3.9636 3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -5.8149 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 -1.5489 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.5567 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 0.1287 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.6859 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.7491 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 1.9458 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 2.1272 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3095 0.6527 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7556 0.0527 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 1.7284 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 0.1533 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -1.8478 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 -0.0593 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -1.6138 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9338 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 2.4077 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 5.3478 -3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 6.0380 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 7.1370 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 7.6324 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 5.5195 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4891 4.6671 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 3.7450 -4.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4723 2.7682 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 1.7368 -4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 3.2480 -5.0937 H 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 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 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 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 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 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 38 20 1 0 0 0 0 49 40 1 0 0 0 0 60 51 1 0 0 0 0 31 24 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 67 1 0 0 0 0 3 68 1 0 0 0 0 4 69 1 0 0 0 0 4 70 1 0 0 0 0 5 71 1 0 0 0 0 5 72 1 0 0 0 0 6 73 1 0 0 0 0 7 74 1 0 0 0 0 8 75 1 0 0 0 0 9 76 1 0 0 0 0 10 77 1 1 0 0 0 11 78 1 0 0 0 0 12 79 1 0 0 0 0 12 80 1 0 0 0 0 13 81 1 0 0 0 0 14 82 1 0 0 0 0 15 83 1 0 0 0 0 16 84 1 0 0 0 0 20 85 1 1 0 0 0 21 86 1 1 0 0 0 22 87 1 0 0 0 0 23 88 1 6 0 0 0 26 89 1 0 0 0 0 27 90 1 0 0 0 0 29 91 1 0 0 0 0 30 92 1 0 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 35 96 1 6 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 37 99 1 0 0 0 0 38100 1 1 0 0 0 40101 1 6 0 0 0 42102 1 6 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 45106 1 6 0 0 0 46107 1 0 0 0 0 47108 1 6 0 0 0 48109 1 0 0 0 0 49110 1 6 0 0 0 51111 1 6 0 0 0 53112 1 6 0 0 0 54113 1 0 0 0 0 54114 1 0 0 0 0 55115 1 0 0 0 0 56116 1 6 0 0 0 57117 1 0 0 0 0 58118 1 6 0 0 0 59119 1 0 0 0 0 60120 1 6 0 0 0 61121 1 0 0 0 0 M END > NP0022379 > NP-MRD > [H]OC1=C([H])C(O[H])=C(C(=C1[H])C([H])([H])O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H] > InChI=1S/C41H60O20/c1-2-3-4-5-6-7-9-12-22(46)13-10-8-11-14-28(49)59-38-35(55)37(29-21(17-42)15-23(47)16-24(29)48)56-27(20-45)36(38)60-41-39(33(53)31(51)26(19-44)58-41)61-40-34(54)32(52)30(50)25(18-43)57-40/h6-12,14-16,22,25-27,30-48,50-55H,2-5,13,17-20H2,1H3/b7-6+,10-8+,12-9+,14-11+/t22-,25+,26+,27+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40-,41-/m0/s1 > DEPSCDXHCFJSQZ-QICRFORPSA-N > C41H60O20 > 872.911 > 872.367794332 > 19 > 121 > 89.06080763393132 > 0 > 13 > 0 > 0 > (2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate > 1.13 > -0.8645921026666675 > -2.94 > 1 > 4 > 0 > 10.333884781651768 > 8.793768250082712 > -3.6483775957536517 > 335.44 > 214.33060000000003 > 21 > 0 > 9.95e-01 g/l > (2R,3R,4R,5S,6S)-3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate > 0 > NP0022379 > Fusacandin B $$$$