Mrv1652306242119523D 64 66 0 0 0 0 999 V2000 -0.7248 -2.8595 -3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -1.9452 -2.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1372 -1.6584 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.4019 -0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.4811 -2.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1047 -0.9735 -2.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 0.3647 -0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4206 -0.4424 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 0.0195 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 1.3534 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 1.7662 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 0.8641 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 -0.4628 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -0.8572 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -2.2407 1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.0557 -0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3503 2.4875 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 0.5513 0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6618 1.3967 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 2.4902 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 3.3030 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 4.3711 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 3.0073 2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 1.9176 3.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 1.6288 4.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.1186 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.3861 -1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -0.2708 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.3511 -1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 -1.6785 -0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0145 -1.9189 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 -2.6508 -1.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5717 -3.5504 -0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.2844 -4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -3.6059 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -3.3843 -3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -1.0403 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.1854 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 -0.1482 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -1.3422 -3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -1.8667 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.1212 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -1.5003 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 2.1190 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 2.8259 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0079 1.2408 3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -1.1739 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -2.9143 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 1.1932 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 3.1680 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.4217 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 2.9126 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -0.4279 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 2.7229 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 5.2476 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 3.6656 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 2.0200 5.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.2603 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -1.9095 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.4305 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -1.0167 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -2.6488 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -3.2552 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -4.1959 -0.3783 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 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 18 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 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 2 1 0 0 0 0 14 9 1 0 0 0 0 26 19 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 5 38 1 6 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 6 0 0 0 8 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 1 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 1 0 0 0 20 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 30 59 1 6 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 6 0 0 0 33 64 1 0 0 0 0 M END > NP0014029 > NP-MRD > [H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C2=C([H])C([H])=C([H])C([H])=C2O[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C25H31NO7/c1-12-21(26-19-7-5-6-8-20(19)29)13(2)24(16-9-17(27)11-18(28)10-16)33-25(32)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,26-29,31H,1-4H3/t12-,13-,14-,15-,21+,23-,24+/m1/s1 > PUFJWNRDGMBDGV-PHVYJYCRSA-N > C25H31NO7 > 457.523 > 457.210052342 > 7 > 64 > 47.79593226599287 > 1 > 5 > 0 > 1 > (3R,4R,5S,7R,8R,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-8-[(2-hydroxyphenyl)amino]-3,5,7,9-tetramethyloxecane-2,6-dione > 3.76 > 3.7610958539999997 > -3.04 > 0 > 3 > 0 > 10.11137177467044 > 9.062966079792206 > 5.20309463666489 > 136.32 > 123.14380000000001 > 3 > 1 > 4.15e-01 g/l > (3R,4R,5S,7R,8R,9R,10S)-10-(3,5-dihydroxyphenyl)-4-hydroxy-8-[(2-hydroxyphenyl)amino]-3,5,7,9-tetramethyloxecane-2,6-dione > 0 > NP0014029 > Saccharothriolide B $$$$