Mrv1652305221920042D 162168 0 0 1 0 999 V2000 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9862 6.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 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C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 10.2829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3362 2.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0987 10.2829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3987 2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1612 9.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1612 2.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9237 10.2829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8112 1.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 8.8539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1612 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 12.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2862 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0487 10.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9237 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6862 12.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0487 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8112 10.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 10.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1612 10.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9237 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6862 9.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 12.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4612 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2237 10.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 11.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2237 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9862 10.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 10.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2237 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9862 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 10.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7487 10.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7487 8.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 2 0 0 0 0 14 2 2 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 16 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 18 1 0 0 0 0 29 19 1 0 0 0 0 38 3 1 0 0 0 0 38 20 2 0 0 0 0 38 23 1 0 0 0 0 39 4 1 0 0 0 0 39 21 1 0 0 0 0 39 26 2 0 0 0 0 40 5 1 0 0 0 0 40 22 1 0 0 0 0 40 27 2 0 0 0 0 41 6 1 0 0 0 0 41 24 2 0 0 0 0 41 30 1 0 0 0 0 42 7 1 0 0 0 0 42 25 2 0 0 0 0 42 36 1 0 0 0 0 43 8 1 0 0 0 0 43 31 2 0 0 0 0 44 9 1 6 0 0 0 45 10 1 6 0 0 0 46 30 1 0 0 0 0 46 31 1 0 0 0 0 47 32 1 1 0 0 0 48 33 1 6 0 0 0 49 34 1 1 0 0 0 50 35 1 6 0 0 0 51 37 1 1 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 47 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 54 1 0 0 0 0 60 55 1 0 0 0 0 61 58 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 64 59 1 0 0 0 0 65 60 1 0 0 0 0 66 61 1 0 0 0 0 69 52 1 0 0 0 0 69 67 1 0 0 0 0 70 53 1 0 0 0 0 70 68 1 0 0 0 0 71 62 1 0 0 0 0 72 63 1 0 0 0 0 73 43 1 0 0 0 0 74 68 1 0 0 0 0 75 67 1 0 0 0 0 76 64 1 0 0 0 0 77 65 1 0 0 0 0 78 66 1 0 0 0 0 79 71 1 0 0 0 0 80 72 1 0 0 0 0 81 11 1 6 0 0 0 81 13 1 0 0 0 0 81 28 1 0 0 0 0 82 12 1 6 0 0 0 82 14 1 0 0 0 0 82 29 1 0 0 0 0 83 32 1 0 0 0 0 84 33 1 0 0 0 0 85 34 1 0 0 0 0 86 35 1 0 0 0 0 46 87 1 1 0 0 0 52 88 1 1 0 0 0 53 89 1 1 0 0 0 54 90 1 6 0 0 0 55 91 1 1 0 0 0 56 92 1 6 0 0 0 57 93 1 1 0 0 0 58 94 1 6 0 0 0 59 95 1 1 0 0 0 60 96 1 6 0 0 0 61 97 1 6 0 0 0 62 98 1 6 0 0 0 63 99 1 1 0 0 0 64100 1 1 0 0 0 65101 1 6 0 0 0 66102 1 6 0 0 0 67103 1 6 0 0 0 68104 1 6 0 0 0 105 73 2 0 0 0 0 106 36 1 0 0 0 0 74106 1 1 0 0 0 107 37 1 0 0 0 0 75107 1 6 0 0 0 108 45 1 0 0 0 0 108 74 1 0 0 0 0 109 44 1 0 0 0 0 109 75 1 0 0 0 0 110 47 1 0 0 0 0 110 76 1 0 0 0 0 111 48 1 0 0 0 0 111 77 1 0 0 0 0 112 49 1 0 0 0 0 112 79 1 0 0 0 0 113 50 1 0 0 0 0 113 80 1 0 0 0 0 114 51 1 0 0 0 0 114 78 1 0 0 0 0 69115 1 1 0 0 0 115 73 1 0 0 0 0 70116 1 1 0 0 0 78116 1 1 0 0 0 71117 1 6 0 0 0 76117 1 1 0 0 0 72118 1 1 0 0 0 77118 1 6 0 0 0 79119 1 1 0 0 0 81119 1 6 0 0 0 80120 1 6 0 0 0 82120 1 6 0 0 0 121 20 1 0 0 0 0 122 24 1 0 0 0 0 123 25 1 0 0 0 0 124 26 1 0 0 0 0 125 27 1 0 0 0 0 126 31 1 0 0 0 0 44127 1 1 0 0 0 45128 1 1 0 0 0 46129 1 1 0 0 0 47130 1 6 0 0 0 48131 1 1 0 0 0 49132 1 6 0 0 0 50133 1 1 0 0 0 51134 1 6 0 0 0 52135 1 6 0 0 0 53136 1 6 0 0 0 54137 1 1 0 0 0 55138 1 6 0 0 0 56139 1 1 0 0 0 57140 1 6 0 0 0 58141 1 1 0 0 0 59142 1 6 0 0 0 60143 1 1 0 0 0 61144 1 6 0 0 0 62145 1 6 0 0 0 63146 1 1 0 0 0 64147 1 1 0 0 0 65148 1 6 0 0 0 66149 1 1 0 0 0 67150 1 1 0 0 0 68151 1 1 0 0 0 69152 1 1 0 0 0 70153 1 1 0 0 0 71154 1 1 0 0 0 72155 1 6 0 0 0 74156 1 6 0 0 0 75157 1 1 0 0 0 76158 1 6 0 0 0 77159 1 1 0 0 0 78160 1 6 0 0 0 79161 1 6 0 0 0 80162 1 1 0 0 0 M END > FDB002665 > foodb > [H]\C(CC\C(C)=C(/[H])CC[C@](C)(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C)=C(\C)CC\C([H])=C(\C)CO[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC(=O)C(\C)=C(/[H])[C@]([H])(O)C\C(C)=C(/[H])CC\C(C)=C(/[H])CC[C@](C)(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O > InChI=1S/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-64(100)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)70(53(89)45(10)108-74)116-78-66(102)61(97)58(94)51(114-78)37-107-75-67(103)69(52(88)44(9)109-75)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(63(99)57(93)50(35-86)113-80)118-77-65(101)60(96)55(91)48(33-84)111-77/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+/t44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75-,76-,77-,78-,79-,80-,81+,82+/m0/s1 > BHQXDVVPOFDEHV-IPOZBHLPSA-N > C82H134O38 > 1727.9186 > 1726.855309924 > 37 > 254 > 181.21506270769788 > 0 > 22 > 0 > 0 > (2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate > 1.08 > -0.7902727476666636 > -3.93 > 1 > 7 > 0 > 11.98727013629529 > 11.60534671496936 > -3.6786287619641804 > 600.5800000000004 > 420.9444999999995 > 43 > 0 > 2.05e-01 g/l > (2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate > 0 > FDB002665 > Capsianoside D $$$$