Mrv0541 05061304572D 87 92 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 17.8618 2.0625 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 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 18.5762 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 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 19.2907 3.7125 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 23.5775 1.2375 0.0000 C 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 18.5762 3.3000 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 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 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 20 19 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 22 1 0 0 0 0 26 14 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 33 29 1 0 0 0 0 34 4 1 0 0 0 0 34 12 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 9 1 0 0 0 0 40 30 1 0 0 0 0 40 31 1 0 0 0 0 41 32 1 0 0 0 0 42 33 1 0 0 0 0 43 35 1 0 0 0 0 44 36 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 37 1 0 0 0 0 51 47 1 0 0 0 0 52 38 1 0 0 0 0 52 50 1 0 0 0 0 53 39 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 54 1 0 0 0 0 62 55 1 0 0 0 0 63 57 1 0 0 0 0 64 41 2 0 0 0 0 65 42 2 0 0 0 0 66 43 1 0 0 0 0 67 44 1 0 0 0 0 68 45 1 0 0 0 0 69 46 1 0 0 0 0 70 47 1 0 0 0 0 71 48 1 0 0 0 0 72 49 1 0 0 0 0 73 50 1 0 0 0 0 74 58 2 0 0 0 0 75 35 1 0 0 0 0 75 59 1 0 0 0 0 76 36 1 0 0 0 0 76 61 1 0 0 0 0 77 37 1 0 0 0 0 77 60 1 0 0 0 0 78 38 1 0 0 0 0 78 62 1 0 0 0 0 79 39 1 0 0 0 0 79 63 1 0 0 0 0 80 40 1 0 0 0 0 80 61 1 0 0 0 0 81 41 1 0 0 0 0 81 51 1 0 0 0 0 82 42 1 0 0 0 0 82 55 1 0 0 0 0 83 57 1 0 0 0 0 83 58 1 0 0 0 0 84 52 1 0 0 0 0 84 63 1 0 0 0 0 85 53 1 0 0 0 0 85 60 1 0 0 0 0 86 54 1 0 0 0 0 86 62 1 0 0 0 0 87 56 1 0 0 0 0 87 59 1 0 0 0 0 M END > FDB001263 > foodb > CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O > InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3 > GHVUZHWERYBEGZ-UHFFFAOYSA-N > C63H110O24 > 1251.5331 > 1250.738704448 > 21 > 137.54654663248735 > 0 > 8 > 0 > 0 > 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-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 > 4.20 > 9.186702423333331 > -4.12 > 1 > 6 > 0 > 12.302466796247497 > 11.846847575407448 > -3.6121826090014517 > 333.0400000000001 > 307.7501999999998 > 26 > 0 > 9.54e-02 g/l > 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-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 > FDB001263 > Simonin III $$$$