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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 -2.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 5.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 -4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 3.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4047 -8.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -8.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -4.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 5.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5553 -6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9805 -8.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0.6109 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 -3.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 0.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -5.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 -4.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 1.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -4.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 1.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -1.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -4.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 2 0 0 0 0 12 2 1 0 0 0 0 13 3 2 0 0 0 0 14 4 2 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 7 2 0 0 0 0 18 9 2 0 0 0 0 19 8 2 0 0 0 0 20 1 1 0 0 0 0 21 2 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 10 1 0 0 0 0 30 11 1 0 0 0 0 31 13 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 33 31 1 0 0 0 0 34 16 1 0 0 0 0 34 32 1 0 0 0 0 35 17 1 0 0 0 0 36 18 1 0 0 0 0 36 35 1 0 0 0 0 37 20 2 0 0 0 0 37 21 1 0 0 0 0 38 22 2 0 0 0 0 39 23 2 0 0 0 0 40 24 2 0 0 0 0 41 25 2 0 0 0 0 42 26 2 0 0 0 0 43 27 2 0 0 0 0 44 28 2 0 0 0 0 45 31 2 0 0 0 0 45 38 1 0 0 0 0 46 32 2 0 0 0 0 46 39 1 0 0 0 0 47 33 2 0 0 0 0 47 40 1 0 0 0 0 48 34 2 0 0 0 0 48 41 1 0 0 0 0 49 35 2 0 0 0 0 49 42 1 0 0 0 0 50 36 2 0 0 0 0 50 44 1 0 0 0 0 51 43 1 0 0 0 0 52 19 1 0 0 0 0 52 51 2 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 53 1 0 0 0 0 56 54 1 0 0 0 0 57 55 1 0 0 0 0 58 56 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 14 1 0 0 0 0 62 15 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 66 19 1 0 0 0 0 67 57 1 0 0 0 0 68 58 1 0 0 0 0 69 20 1 0 0 0 0 70 21 1 0 0 0 0 71 22 1 0 0 0 0 72 23 1 0 0 0 0 73 24 1 0 0 0 0 74 25 1 0 0 0 0 75 26 1 0 0 0 0 76 27 1 0 0 0 0 77 37 1 0 0 0 0 78 38 1 0 0 0 0 79 39 1 0 0 0 0 80 40 1 0 0 0 0 81 41 1 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 44 1 0 0 0 0 85 45 1 0 0 0 0 86 46 1 0 0 0 0 87 47 1 0 0 0 0 88 48 1 0 0 0 0 89 49 1 0 0 0 0 90 50 1 0 0 0 0 91 51 1 0 0 0 0 92 59 2 0 0 0 0 93 60 2 0 0 0 0 94 61 2 0 0 0 0 95 62 2 0 0 0 0 96 63 2 0 0 0 0 97 64 2 0 0 0 0 98 65 2 0 0 0 0 99 66 2 0 0 0 0 100 67 1 0 0 0 0 101 68 1 0 0 0 0 102 10 1 0 0 0 0 102 60 1 0 0 0 0 103 11 1 0 0 0 0 103 61 1 0 0 0 0 104 28 1 0 0 0 0 104 52 1 0 0 0 0 105 29 1 0 0 0 0 105 67 1 0 0 0 0 106 30 1 0 0 0 0 106 68 1 0 0 0 0 107 53 1 0 0 0 0 107 62 1 0 0 0 0 108 54 1 0 0 0 0 108 63 1 0 0 0 0 55109 1 6 0 0 0 109 59 1 0 0 0 0 110 56 1 0 0 0 0 110 64 1 0 0 0 0 111 58 1 0 0 0 0 111 65 1 0 0 0 0 57112 1 1 0 0 0 112 66 1 0 0 0 0 29113 1 1 0 0 0 30114 1 6 0 0 0 53115 1 6 0 0 0 54116 1 1 0 0 0 55117 1 1 0 0 0 56118 1 6 0 0 0 57119 1 6 0 0 0 58120 1 1 0 0 0 121 67 1 0 0 0 0 122 68 1 0 0 0 0 M END > CHEM034252 > chemdb > [H]C1(O)O[C@@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@]1([H])C([H])(O)O[C@@]3([H])COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@]3([H])[C@@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C21 > InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(82)49(35)89)64(97)110-56-54-30(106-68(101)58(56)111-65(18)98)11-103-61(94)14-4-23(72)39(79)46(86)32(14)34-16(63(96)108-54)6-25(74)41(81)48(34)88/h1-9,29-30,53-58,67-91,100-101H,10-11H2/t29-,30-,53-,54-,55+,56+,57-,58-,67?,68?/m0/s1 > ZBMOTLSIXHTGAG-IVFZZNMISA-N > C68H48O44 > 1569.088 > 1568.151844826 > 35 > 160 > 140.2219883802902 > 0 > 25 > 0 > 0 > (10S,11R,12S,15S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(1S,2R,19S,22S)-7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate > 3.70 > 4.464297959999999 > -2.81 > 1 > 13 > -2 > 7.206177720976707 > 6.5515390754419105 > -5.910949187076157 > 743.8400000000006 > 353.40089999999924 > 8 > 0 > 2.40e+00 g/l > (10S,11R,12S,15S)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(1S,2R,19S,22S)-7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}-3,4,5-trihydroxybenzoate > 0 > Camelliatannin H > 148159-86-8 $$$$