Mrv0541 05061304592D 84 93 0 0 0 0 999 V2000 8.2940 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 6.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5761 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0015 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2894 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 5.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -1.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8594 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 3.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8547 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 -3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 5.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -3.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4258 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 4.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -3.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4304 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 4.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -2.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 2.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2883 0.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 -1.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 6.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 4.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5668 1.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 -3.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 5.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1333 2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -4.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 4.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7090 1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 3.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -4.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7183 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 4.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 2.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1472 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 -2.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 3.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 20 1 2 0 0 0 0 20 10 1 0 0 0 0 20 19 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 8 1 0 0 0 0 25 14 1 0 0 0 0 26 14 1 0 0 0 0 26 15 1 0 0 0 0 27 9 1 0 0 0 0 28 11 1 0 0 0 0 28 27 1 0 0 0 0 29 16 1 0 0 0 0 29 27 1 0 0 0 0 30 16 1 0 0 0 0 31 17 1 0 0 0 0 32 18 1 0 0 0 0 33 15 1 0 0 0 0 34 21 1 0 0 0 0 34 30 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 35 1 0 0 0 0 40 37 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 44 40 1 0 0 0 0 45 39 1 0 0 0 0 46 41 1 0 0 0 0 47 43 1 0 0 0 0 48 24 1 0 0 0 0 48 43 1 0 0 0 0 49 42 1 0 0 0 0 50 44 1 0 0 0 0 51 47 1 0 0 0 0 52 45 1 0 0 0 0 53 46 1 0 0 0 0 54 49 1 0 0 0 0 55 6 1 0 0 0 0 55 12 1 0 0 0 0 55 29 1 0 0 0 0 55 34 1 0 0 0 0 56 7 1 0 0 0 0 56 25 1 0 0 0 0 56 28 1 0 0 0 0 56 33 1 0 0 0 0 57 13 1 0 0 0 0 57 21 1 0 0 0 0 58 17 1 0 0 0 0 59 18 1 0 0 0 0 60 35 1 0 0 0 0 61 36 1 0 0 0 0 62 37 1 0 0 0 0 63 38 1 0 0 0 0 64 39 1 0 0 0 0 65 40 1 0 0 0 0 66 41 1 0 0 0 0 67 42 1 0 0 0 0 68 43 1 0 0 0 0 69 44 1 0 0 0 0 70 45 1 0 0 0 0 71 46 1 0 0 0 0 72 47 1 0 0 0 0 73 57 1 0 0 0 0 74 19 1 0 0 0 0 74 50 1 0 0 0 0 75 22 1 0 0 0 0 75 52 1 0 0 0 0 76 23 1 0 0 0 0 76 54 1 0 0 0 0 77 24 1 0 0 0 0 77 51 1 0 0 0 0 78 26 1 0 0 0 0 78 51 1 0 0 0 0 79 31 1 0 0 0 0 79 50 1 0 0 0 0 80 32 1 0 0 0 0 80 53 1 0 0 0 0 81 33 1 0 0 0 0 81 54 1 0 0 0 0 82 48 1 0 0 0 0 82 53 1 0 0 0 0 83 49 1 0 0 0 0 83 52 1 0 0 0 0 84 30 1 0 0 0 0 84 57 1 0 0 0 0 M END > CHEM023675 > chemdb > CC1C2C(CC3C4CCC5CC(CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC1(O)CCC(=C)COC1OC(CO)C(O)C(O)C1O > InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3 > FNDDEEUISKKDMU-UHFFFAOYSA-N > C57H94O27 > 1211.3401 > 1210.598247802 > 27 > 127.46937843909718 > 0 > 16 > 0 > 0 > 2-{[2-({16-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-hydroxy-7,9,13-trimethyl-6-[3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-14-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > -1.03 > -3.115564119333335 > -2.55 > 1 > 10 > 0 > 11.886618279034487 > 11.458643274681997 > -3.6786216157919807 > 425.2100000000002 > 281.5338 > 16 > 0 > 3.39e+00 g/l > 2-{[2-({16-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-hydroxy-7,9,13-trimethyl-6-[3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-14-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 > Convallamaroside > 52591-05-6 $$$$