Mrv1652305312218022D 44 47 0 0 1 0 999 V2000 0.4399 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -2.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0263 -0.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3556 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2135 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -3.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4990 -4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -3.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0701 -4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -3.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7845 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 2.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 2.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 3.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 1 0 0 0 17 16 1 6 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 6 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 6 0 0 0 27 30 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 6 0 0 0 2 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 36 44 1 0 0 0 0 M END > NP0137659 > NP-MRD > [H][C@]1(C[C@](C)(O)[C@]2([H])[C@@]1([H])C=CO[C@@]2([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)C1=CC(OC)=C(O)C=C1 > InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 > PJAISAAYEQAVGA-YYFWYDPZSA-N > C23H30O12 > 498.481 > 498.173726406 > 11 > 65 > 48.71306271983307 > 0 > 6 > 0 > 0 > (1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate > -0.8222392729999995 > 1 > 4 > 0 > 12.20515858946805 > 8.990073763512344 > -2.9810847601928057 > 184.59999999999997 > 116.32689999999998 > 7 > 0 > (1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate > 0 > NP0137659 > 6-O-Vanilloylajugol $$$$