Mrv1652304282222422D 33 36 0 0 1 0 999 V2000 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7878 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -6.4729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7878 -6.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -7.7104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5023 -8.1229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2168 -7.7104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2168 -6.8854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9312 -6.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -8.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -8.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -8.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -5.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -4.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 6 7 1 0 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 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 16 19 1 6 0 0 0 15 20 1 1 0 0 0 14 21 1 6 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 9 25 1 1 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 4 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 1 33 1 0 0 0 0 M END > NP0075412 > NP-MRD > CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 > InChI=1S/C22H26O11/c1-22(2,33-21-17(28)16(27)15(26)12(8-23)31-21)13(24)9-30-20-18-11(5-6-29-18)7-10-3-4-14(25)32-19(10)20/h3-7,12-13,15-17,21,23-24,26-28H,8-9H2,1-2H3/t12-,13-,15-,16+,17-,21+/m1/s1 > CDKAMOZNCWECGP-DOKKCILGSA-N > C22H26O11 > 466.439 > 466.147511657 > 9 > 59 > 45.35780511915891 > 1 > 5 > 0 > 0 > 9-[(2R)-2-hydroxy-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-7H-furo[3,2-g]chromen-7-one > 0.15 > -0.6093091563333333 > -2.47 > 1 > 4 > 0 > 12.949454731466059 > 12.169576270276833 > -2.9005548370158083 > 168.28 > 110.578 > 7 > 1 > 1.57e+00 g/l > 9-[(2R)-2-hydroxy-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]furo[3,2-g]chromen-7-one > 0 > NP0075412 > (+)-Heraclenol 3'-O-beta-D-glucopyranoside $$$$