Mrv1652304282201172D 34 40 0 0 1 0 999 V2000 1.5109 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 1.5460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8662 2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 2.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9016 1.6676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3430 0.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7328 1.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 2.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8612 2.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 1.3838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2765 1.9777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0742 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 3.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 1.7787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3051 0.9858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7324 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 0.5909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3154 -0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 0.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4112 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4144 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 2.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 2.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 3.4005 0.0000 O 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 1 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 6 0 0 0 8 10 1 0 0 0 0 2 10 1 6 0 0 0 8 11 1 1 0 0 0 12 5 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 1 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 21 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 17 31 1 6 0 0 0 16 32 1 6 0 0 0 5 33 1 6 0 0 0 33 34 2 0 0 0 0 M END > NP0052130 > NP-MRD > C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@](C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 > InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23-,24-,25+,26-/m0/s1 > BMRNQSAXDJQXEL-FPEUFFIFSA-N > C26H32O8 > 472.534 > 472.20971799 > 7 > 66 > 58.301935954339086 > 1 > 2 > 0 > 1 > (1S,4R,5S,8S,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde > 0.95 > 1.0151982803333335 > -3.40 > 0 > 7 > 0 > 14.958653771662217 > 14.077008474299493 > -2.8556404351471913 > 111.52000000000001 > 119.23389999999996 > 2 > 1 > 1.89e-01 g/l > (1S,4R,5S,8S,9R,11R,12S,13R,14R,16S,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde > 0 > NP0052130 > Bryophyllin A $$$$