Mrv1652309032206232D 39 43 0 0 1 0 999 V2000 5.6412 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -0.2370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1803 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9967 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -0.8820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5541 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 0.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9461 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 1.5622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8371 1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 2.6794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7280 2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 3.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 3.1938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4380 4.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 4.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 4.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 5.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 5.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 6.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 6.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 7.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 7.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 6.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 2.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0980 3.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 2.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3439 1.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -0.2370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 2 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 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 2 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 21 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 16 35 1 0 0 0 0 35 36 1 6 0 0 0 14 37 1 0 0 0 0 37 38 2 0 0 0 0 39 37 1 6 0 0 0 6 39 1 0 0 0 0 12 39 1 0 0 0 0 M END > NP0168562 > NP-MRD > OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC1=CC=C(O)C=C1 > InChI=1S/C29H34O10/c1-13-4-9-18-14(2)28(35)39-26(18)23-15(3)20(11-19(13)23)36-29-25(34)24(33)27(21(12-30)37-29)38-22(32)10-16-5-7-17(31)8-6-16/h5-8,18-21,23-27,29-31,33-34H,1-4,9-12H2/t18-,19-,20-,21+,23-,24+,25+,26-,27+,29+/m0/s1 > HFXZKIOFAZMBQD-KREQUMSXSA-N > C29H34O10 > 542.581 > 542.215197295 > 8 > 73 > 57.02786279020273 > 1 > 4 > 0 > 0 > (2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate > 1.12 > 2.0455084129999994 > -2.86 > 1 > 5 > 0 > 12.269267748545811 > 9.495690432673445 > -2.9818004541922125 > 151.98000000000002 > 135.75450000000004 > 7 > 0 > 7.46e-01 g/l > (2R,3S,4R,5R,6R)-6-{[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (4-hydroxyphenyl)acetate > 0 > NP0168562 > (2r,3s,4r,5r,6r)-6-{[(3as,6ar,8s,9ar,9bs)-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 2-(4-hydroxyphenyl)acetate $$$$