Mrv0541 05061304572D 88 93 0 0 0 0 999 V2000 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1986 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 13 1 0 0 0 0 26 22 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 0 0 0 0 32 28 1 0 0 0 0 34 4 1 0 0 0 0 34 11 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 7 1 0 0 0 0 38 8 1 0 0 0 0 39 29 1 0 0 0 0 39 30 1 0 0 0 0 40 33 1 0 0 0 0 41 31 1 0 0 0 0 42 32 1 0 0 0 0 43 35 1 0 0 0 0 44 40 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 48 45 1 0 0 0 0 49 47 1 0 0 0 0 51 36 1 0 0 0 0 51 47 1 0 0 0 0 52 37 1 0 0 0 0 52 50 1 0 0 0 0 53 38 1 0 0 0 0 54 46 1 0 0 0 0 55 50 1 0 0 0 0 56 53 1 0 0 0 0 57 56 1 0 0 0 0 58 34 1 0 0 0 0 59 48 1 0 0 0 0 60 49 1 0 0 0 0 61 55 1 0 0 0 0 62 54 1 0 0 0 0 63 57 1 0 0 0 0 64 33 1 0 0 0 0 65 41 2 0 0 0 0 66 42 2 0 0 0 0 67 43 1 0 0 0 0 68 44 1 0 0 0 0 69 45 1 0 0 0 0 70 46 1 0 0 0 0 71 47 1 0 0 0 0 72 48 1 0 0 0 0 73 49 1 0 0 0 0 74 50 1 0 0 0 0 75 58 2 0 0 0 0 76 35 1 0 0 0 0 76 59 1 0 0 0 0 77 36 1 0 0 0 0 77 60 1 0 0 0 0 78 37 1 0 0 0 0 78 61 1 0 0 0 0 79 38 1 0 0 0 0 79 63 1 0 0 0 0 80 39 1 0 0 0 0 80 62 1 0 0 0 0 81 40 1 0 0 0 0 81 62 1 0 0 0 0 82 41 1 0 0 0 0 82 51 1 0 0 0 0 83 42 1 0 0 0 0 83 55 1 0 0 0 0 84 57 1 0 0 0 0 84 58 1 0 0 0 0 85 52 1 0 0 0 0 85 63 1 0 0 0 0 86 53 1 0 0 0 0 86 60 1 0 0 0 0 87 54 1 0 0 0 0 87 61 1 0 0 0 0 88 56 1 0 0 0 0 88 59 1 0 0 0 0 M END > CHEM023595 > chemdb > CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O > InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3 > ZEVJZHRJNZKVGI-UHFFFAOYSA-N > C63H110O25 > 1267.5325 > 1266.73361907 > 22 > 138.63595968802085 > 0 > 9 > 0 > 0 > 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate > 3.62 > 8.139792456666667 > -3.98 > 1 > 6 > 0 > 12.294963914765304 > 11.841871949750571 > -3.6121826090014517 > 353.2700000000001 > 309.2938999999998 > 27 > 0 > 1.33e-01 g/l > 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate > 0 > Simonin II > 151310-51-9 $$$$