Mrv0541 02241208372D 84 94 0 0 0 0 999 V2000 5.8402 6.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 6.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 6.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 7.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 8.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 7.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 8.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 5.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 5.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 5.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 3.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 3.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 5.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 3.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 2.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 2.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 5.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -1.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 0.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 -0.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 -2.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -2.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -2.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -3.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -5.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -6.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -6.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -7.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -8.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 6.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 6.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 6.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 7.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 6.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 5.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -4.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 -3.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -3.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 -5.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -5.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -5.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -7.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -6.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 -6.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -1.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -4.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -3.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 58 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 15 59 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 62 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 65 1 0 0 0 0 48 49 1 0 0 0 0 48 69 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 61 62 1 0 0 0 0 61 65 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 80 1 0 0 0 0 77 78 1 0 0 0 0 77 84 1 0 0 0 0 78 79 1 0 0 0 0 78 82 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 M END > CHEM034100 > chemdb > CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 > InChI=1S/C56H92O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)39(67)46(33(17-60)78-50)81-53-48(47(37(65)31(15-58)77-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)40(68)45(32(16-59)79-52)80-51-42(70)38(66)36(64)30(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3 > RZEWAXXMZGDUBB-UHFFFAOYSA-N > C56H92O28 > 1213.3129 > 1212.57751236 > 28 > 125.49650728358847 > 0 > 16 > 0 > 0 > 2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > -0.97 > -3.965861957999998 > -2.24 > 1 > 11 > 0 > 12.095254827430512 > 11.676089664932029 > -3.672686771973492 > 434.4400000000001 > 276.88140000000004 > 14 > 0 > 6.94e+00 g/l > 2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > Capsicoside E1 > 109575-83-9 $$$$