Mrv0541 01241302232D 80 88 0 0 0 0 999 V2000 -6.1050 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1050 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6761 -12.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -13.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 -13.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9616 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -12.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2471 -11.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -11.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5327 -12.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -12.2683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8182 -11.4433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8182 -9.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 -14.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8195 -14.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -11.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2484 -12.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 -12.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6773 -12.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6774 -13.5059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9629 -13.9184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2484 -13.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5339 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 -14.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3918 -13.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3918 -12.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 -11.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6773 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2484 -11.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -12.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -13.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -12.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7542 -11.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0397 -11.4433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3252 -11.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3892 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -11.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -13.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -8.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -7.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -6.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -6.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -6.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -5.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -8.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -10.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -10.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -4.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -3.7047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7104 -3.9182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9239 -4.7151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3405 -5.2985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4564 -5.0849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0397 -5.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -6.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -4.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -3.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -11.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 3 39 1 1 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 6 25 1 1 0 0 0 10 26 1 1 0 0 0 13 27 1 6 0 0 0 18 28 1 1 0 0 0 17 29 1 6 0 0 0 28 52 1 0 0 0 0 28 30 2 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 1 0 0 0 37 40 1 6 0 0 0 36 41 1 1 0 0 0 35 42 1 6 0 0 0 34 43 1 1 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 1 0 0 0 50 67 1 6 0 0 0 49 53 1 1 0 0 0 48 54 1 1 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 59 74 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 56 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 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 71 72 1 0 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 1 0 0 0 72 75 1 6 0 0 0 71 76 1 1 0 0 0 70 77 1 6 0 0 0 69 78 1 1 0 0 0 78 79 1 0 0 0 0 15 80 1 1 0 0 0 M END > FDB017072 > foodb > OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6)56(27,7)23-35(57)60/h9-12,14,21,28-29,32-36,38-46,48-50,58-60,62-68H,13,15-20,22-25H2,1-8H3,(H,69,70)/b14-10+/t28-,29-,32+,33?,34?,35+,36-,38-,39+,40-,41-,42-,43+,44+,45-,46+,48+,49+,50-,54-,55+,56+,57+/m0/s1 > VPRXKSGJJTXNTG-IILVBNMYSA-N > C57H82O22 > 1119.2478 > 1118.529774308 > 20 > 118.84199291831862 > 0 > 11 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,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}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.98 > 2.58031414466667 > -4.32 > 1 > 9 > -1 > 11.906278891089821 > 3.594120616868545 > -3.6789477945325615 > 347.58000000000004 > 274.0455999999999 > 14 > 0 > 5.36e-02 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > FDB017072 > Tragopogonsaponin E $$$$