Mrv1533007141517452D 102109 0 0 1 0 999 V2000 -0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2065 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8684 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4559 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4559 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6309 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6309 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3934 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9809 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9809 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1559 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7434 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2184 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1559 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0309 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2059 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0315 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2809 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 -3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 0 12 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 23 2 1 0 0 0 0 23 10 2 0 0 0 0 24 3 1 0 0 0 0 25 11 2 0 0 0 0 26 17 1 0 0 0 0 26 25 1 0 0 0 0 27 19 1 6 0 0 0 28 20 1 1 0 0 0 29 13 1 0 0 0 0 30 12 1 0 0 0 0 31 18 1 0 0 0 0 32 14 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 40 39 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 44 43 1 0 0 0 0 42 45 1 6 0 0 0 46 23 1 0 0 0 0 47 37 1 0 0 0 0 48 38 1 0 0 0 0 49 41 1 0 0 0 0 50 4 1 0 0 0 0 50 5 1 0 0 0 0 50 17 1 0 0 0 0 50 43 1 0 0 0 0 51 6 1 1 0 0 0 51 15 1 0 0 0 0 51 29 1 0 0 0 0 51 30 1 0 0 0 0 52 7 1 6 0 0 0 52 21 1 1 0 0 0 52 29 1 0 0 0 0 52 32 1 0 0 0 0 53 8 1 1 0 0 0 53 16 1 0 0 0 0 53 30 1 0 0 0 0 54 9 1 6 0 0 0 54 18 1 0 0 0 0 54 25 1 0 0 0 0 54 53 1 0 0 0 0 55 22 1 1 0 0 0 55 26 1 0 0 0 0 55 31 1 0 0 0 0 55 44 1 0 0 0 0 56 19 1 0 0 0 0 57 20 1 0 0 0 0 58 21 1 0 0 0 0 59 22 1 0 0 0 0 60 24 2 0 0 0 0 31 61 1 6 0 0 0 33 62 1 1 0 0 0 34 63 1 6 0 0 0 35 64 1 6 0 0 0 36 65 1 6 0 0 0 37 66 1 6 0 0 0 38 67 1 6 0 0 0 39 68 1 1 0 0 0 69 45 2 0 0 0 0 70 45 1 0 0 0 0 71 46 2 0 0 0 0 72 24 1 0 0 0 0 44 72 1 1 0 0 0 73 27 1 0 0 0 0 73 47 1 0 0 0 0 74 28 1 0 0 0 0 74 48 1 0 0 0 0 32 75 1 1 0 0 0 49 75 1 1 0 0 0 40 76 1 6 0 0 0 47 76 1 6 0 0 0 41 77 1 6 0 0 0 48 77 1 1 0 0 0 78 42 1 0 0 0 0 78 49 1 0 0 0 0 43 79 1 1 0 0 0 79 46 1 0 0 0 0 80 10 1 0 0 0 0 81 26 1 0 0 0 0 27 82 1 1 0 0 0 28 83 1 6 0 0 0 84 29 1 0 0 0 0 85 30 1 0 0 0 0 31 86 1 1 0 0 0 32 87 1 6 0 0 0 33 88 1 6 0 0 0 34 89 1 1 0 0 0 35 90 1 1 0 0 0 36 91 1 6 0 0 0 37 92 1 6 0 0 0 38 93 1 1 0 0 0 39 94 1 6 0 0 0 40 95 1 1 0 0 0 41 96 1 1 0 0 0 42 97 1 6 0 0 0 43 98 1 6 0 0 0 44 99 1 1 0 0 0 47100 1 1 0 0 0 48101 1 6 0 0 0 49102 1 6 0 0 0 M END > FDB003695 > foodb > [H]\C(C)=C(/C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)C[C@]3(C)C(=CCC4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@](C)(CO)C5([H])CC[C@@]34C)C2([H])CC1(C)C > InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1 > AXNVHPCVMSNXNP-ZELRDNAQSA-N > C55H86O24 > 1131.269 > 1130.550903649 > 22 > 165 > 118.36124782608405 > 0 > 13 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid > 1.17 > -0.8771895139999987 > -3.17 > 1 > 8 > -1 > 11.904149483257452 > 3.3492294373675966 > -3.648377595753688 > 388.04000000000013 > 269.78380000000004 > 16 > 0 > 7.73e-01 g/l > (2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid > 0 > FDB003695 > Saponins $$$$