Mrv2104 12222320162D 50 56 0 0 1 0 999 V2000 -0.1333 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.6343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5045 1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.3939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5251 -0.6354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0846 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 -2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -1.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -2.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.7568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4010 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -0.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 0.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 -0.3621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4437 0.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 1.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -0.9909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0458 -1.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0669 -2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -2.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -3.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 2 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 17 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 29 28 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 28 42 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 24 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 25 49 1 0 0 0 0 6 49 1 0 0 0 0 49 50 2 0 0 0 0 M END > NP0332291 > NP-MRD > [H][C@@]12C[C@]3([H])C=C4C(=O)C5=C(O[C@@]14[C@@](C\C=C(/C)C(O)=O)(OC2(C)C)C3=O)C(=C1OC(C)(C)[C@@]2([H])CCC(C)=C[C@@]2([H])C1=C5O)C(C)(C)C=C > InChI=1S/C38H44O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10,13,15-16,20-22,24,40H,1,11-12,14,17H2,2-9H3,(H,42,43)/b19-13+/t20-,21+,22-,24-,37-,38?/m0/s1 > TZYXEJSAFIXWLB-SDOMLGQNSA-N > C38H44O8 > 628.762 > 628.303618377 > 8 > 90 > 33.79859090935241 > 0 > 2 > 0 > 0 > (2E)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid > 7.085316255333334 > 0 > 7 > -1 > 8.444763665485082 > 3.5469549709580774 > -4.133992319573246 > 119.36000000000001 > 175.36020000000002 > 5 > 0 > (2E)-4-[(1S,2S,9S,14R,21R,23R)-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.0^{2,19}.0^{2,23}.0^{4,17}.0^{6,15}.0^{9,14}]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid > 0 > NP0332291 > Gambogefic acid B $$$$