Mrv2104 06072104192D 72 79 0 0 0 0 999 V2000 2497.6020 2496.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.3142 2497.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4614 2498.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4614 2497.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.7388 2497.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.4532 2499.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.3127 2499.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.8821 2497.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.5965 2497.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.1676 2497.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.3127 2498.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.1676 2500.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2499.0265 2499.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2496.8896 2497.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.7506 2494.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2493.7558 2497.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.2256 2496.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2495.4629 2497.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2495.4629 2495.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2497.6020 2499.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2496.8899 2498.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.1755 2498.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.1755 2497.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.8899 2497.0200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.4629 2497.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2495.4629 2496.1870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.1773 2495.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.8917 2496.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.7506 2497.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.0362 2497.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.0362 2496.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2494.7506 2495.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.0265 2499.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.3121 2499.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.7409 2498.6809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2499.7409 2499.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.3147 2498.6724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2497.6002 2498.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.6002 2497.4351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2498.3147 2497.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.0291 2497.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.0291 2498.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.8827 2499.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.1683 2499.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.1683 2498.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.8827 2498.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.5972 2498.6840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2502.5972 2499.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.8827 2500.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.0245 2500.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2498.3107 2501.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.0236 2502.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2499.7393 2501.1586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.4541 2500.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.1689 2501.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.1688 2501.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.4541 2502.3968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2499.7393 2501.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.8834 2501.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2503.3122 2503.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.3133 2504.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.4547 2504.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.8844 2505.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.5977 2503.6338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.8831 2503.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.1688 2503.6338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2501.1689 2504.4588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2501.8831 2504.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.5977 2504.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.8831 2502.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2500.4542 2503.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2502.5977 2502.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 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 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 32 15 1 6 0 0 0 30 17 1 0 0 0 0 30 16 1 0 0 0 0 29 25 1 0 0 0 0 32 26 1 0 0 0 0 25 18 1 6 0 0 0 26 19 1 6 0 0 0 23 25 1 0 0 0 0 28 24 1 0 0 0 0 24 14 1 1 0 0 0 36 6 1 6 0 0 0 35 5 1 1 0 0 0 35 3 1 0 0 0 0 21 38 1 0 0 0 0 24 39 1 0 0 0 0 34 37 1 0 0 0 0 42 35 1 0 0 0 0 38 20 1 1 0 0 0 39 1 1 6 0 0 0 42 13 1 1 0 0 0 37 2 1 6 0 0 0 46 8 1 1 0 0 0 47 11 1 6 0 0 0 48 7 1 1 0 0 0 44 12 1 6 0 0 0 6 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 50 51 1 0 0 0 0 53 58 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 53 50 1 6 0 0 0 58 52 1 6 0 0 0 49 55 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 59 1 1 0 0 0 43 49 1 6 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 67 62 1 1 0 0 0 68 63 1 6 0 0 0 69 61 1 1 0 0 0 64 60 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 65 70 1 0 0 0 0 57 71 1 6 0 0 0 56 70 1 1 0 0 0 65 72 1 1 0 0 0 M END > PHUB000187 > phytohub > [H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > InChI=1/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/s2 > PTDAHAWQAGSZDD-WVPFHQIHNA-N > C48H78O18 > 943.134 > 942.518815672 > 18 > 144 > -0.9998113941268069 > 101.34270105832356 > 0 > 11 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid > 2.17 > 0.9462361783333327 > -3.62 > 1 > -1 > 8 > -1 > 12.048865762032221 > 3.317895772495015 > -3.6486744308927874 > 294.98 > 230.7611 > 9 > 0 > 2.25e-01 g/l > soyasaponin I > 0 $$$$