Mrv1652306222023402D 89 96 0 0 1 0 999 V2000 0.0436 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 7.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 6.7635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9481 3.6319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5487 -1.5412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3788 4.2110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9584 0.4074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8885 1.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5964 7.2161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9010 4.4556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5134 -2.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6890 4.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3332 6.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 4.8267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7819 -2.7470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3803 6.0214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4744 4.3741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0857 -2.3043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0478 4.2926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0949 3.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6905 5.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5215 3.5504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1210 -1.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5949 3.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4601 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 1.1940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7639 0.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2894 0.7418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2376 1.7401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8773 7.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 2.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 -1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 5.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 8.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 4.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 -2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 5.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 7.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 5.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -3.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 6.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 5.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -2.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 3.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 4.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 3.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 7.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 4.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 -1.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 5.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 0.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 7.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 5.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -3.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 6.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -1.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 6.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 3.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -3.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 3.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 5.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 2.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.8617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 17 1 2 0 0 0 0 17 11 1 0 0 0 0 18 12 1 1 0 0 0 19 13 1 6 0 0 0 20 14 1 6 0 0 0 21 15 1 1 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 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 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 27 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 35 1 0 0 0 0 41 2 1 1 0 0 0 41 7 1 0 0 0 0 41 22 1 0 0 0 0 41 23 1 0 0 0 0 42 3 1 6 0 0 0 42 8 1 0 0 0 0 42 22 1 0 0 0 0 42 40 1 1 0 0 0 43 9 1 0 0 0 0 43 11 1 0 0 0 0 43 16 1 1 0 0 0 43 23 1 0 0 0 0 44 10 1 0 0 0 0 44 16 1 0 0 0 0 44 17 1 0 0 0 0 45 12 1 0 0 0 0 46 13 1 0 0 0 0 47 14 1 0 0 0 0 48 15 1 0 0 0 0 24 49 1 6 0 0 0 25 50 1 1 0 0 0 26 51 1 1 0 0 0 27 52 1 6 0 0 0 28 53 1 6 0 0 0 29 54 1 1 0 0 0 30 55 1 1 0 0 0 31 56 1 6 0 0 0 32 57 1 1 0 0 0 33 58 1 1 0 0 0 59 40 2 0 0 0 0 60 18 1 0 0 0 0 60 36 1 0 0 0 0 61 19 1 0 0 0 0 61 37 1 0 0 0 0 62 20 1 0 0 0 0 62 38 1 0 0 0 0 63 21 1 0 0 0 0 63 39 1 0 0 0 0 34 64 1 6 0 0 0 36 64 1 1 0 0 0 35 65 1 6 0 0 0 37 65 1 6 0 0 0 38 66 1 6 0 0 0 66 40 1 0 0 0 0 39 67 1 1 0 0 0 44 67 1 1 0 0 0 18 68 1 6 0 0 0 19 69 1 1 0 0 0 20 70 1 1 0 0 0 21 71 1 6 0 0 0 22 72 1 6 0 0 0 23 73 1 6 0 0 0 24 74 1 1 0 0 0 25 75 1 6 0 0 0 26 76 1 6 0 0 0 27 77 1 1 0 0 0 28 78 1 6 0 0 0 29 79 1 1 0 0 0 30 80 1 1 0 0 0 31 81 1 1 0 0 0 32 82 1 6 0 0 0 33 83 1 6 0 0 0 34 84 1 6 0 0 0 35 85 1 1 0 0 0 36 86 1 6 0 0 0 37 87 1 1 0 0 0 38 88 1 1 0 0 0 39 89 1 6 0 0 0 M END > CHEM007393 > chemdb > [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O > InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 > HELXLJCILKEWJH-NCGAPWICSA-N > C44H70O23 > 967.021 > 966.430788514 > 22 > 137 > 94.86494783670926 > 0 > 14 > 0 > 0 > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.45 > -3.9320440309999984 > -1.83 > 1 > 8 > 0 > 12.189309101138173 > 11.750304583017467 > -3.6483977515350334 > 374.1300000000001 > 218.5628000000001 > 13 > 0 > 1.44e+01 g/l > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > 0 > REBAUDIOSIDE A > 58543-16-1 $$$$