Mrv1572004261603052D 83 92 0 0 0 0 999 V2000 -1.4473 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -4.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -5.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 -0.1738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5907 -1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0811 -3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 1.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 1.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4528 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -5.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -4.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -2.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3799 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1456 0.2044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6490 -0.4492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4595 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -3.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 2.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -2.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 3.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -6.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -0.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -1.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -6.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 -2.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -5.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 -3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 3.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 3.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 3.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -2.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -3.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -1.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -3.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -1.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -0.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -0.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 0.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -0.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -1.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 10 1 1 0 0 0 0 10 3 2 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 2 1 0 0 0 0 16 8 2 0 0 0 0 16 11 1 0 0 0 0 17 3 1 0 0 0 0 17 15 2 0 0 0 0 18 8 1 0 0 0 0 19 5 1 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 22 4 1 0 0 0 0 23 9 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 25 24 1 0 0 0 0 26 14 1 0 0 0 0 27 18 2 0 0 0 0 28 26 1 0 0 0 0 30 27 1 1 0 0 0 30 29 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 32 19 2 0 0 0 0 33 20 2 0 0 0 0 34 21 2 0 0 0 0 35 24 2 0 0 0 0 35 32 1 0 0 0 0 36 25 2 0 0 0 0 36 33 1 0 0 0 0 37 26 2 0 0 0 0 37 34 1 0 0 0 0 38 28 1 0 0 0 0 39 29 2 0 0 0 0 40 38 2 0 0 0 0 40 39 1 0 0 0 0 41 10 1 1 0 0 0 41 22 1 0 0 0 0 42 11 2 0 0 0 0 42 27 1 0 0 0 0 43 23 1 0 0 0 0 44 30 1 0 0 0 0 43 45 1 6 0 0 0 45 44 1 0 0 0 0 46 12 1 0 0 0 0 47 13 1 0 0 0 0 48 14 1 0 0 0 0 49 31 1 0 0 0 0 50 15 1 0 0 0 0 51 16 1 0 0 0 0 52 17 1 0 0 0 0 53 18 1 0 0 0 0 54 19 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 22 57 1 1 0 0 0 23 58 1 1 0 0 0 59 32 1 0 0 0 0 60 33 1 0 0 0 0 61 34 1 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 38 1 0 0 0 0 66 39 1 0 0 0 0 67 40 1 0 0 0 0 68 46 2 0 0 0 0 69 47 2 0 0 0 0 70 48 2 0 0 0 0 71 49 2 0 0 0 0 72 9 1 0 0 0 0 72 46 1 0 0 0 0 73 41 1 0 0 0 0 73 42 1 0 0 0 0 74 43 1 0 0 0 0 74 47 1 0 0 0 0 75 44 1 0 0 0 0 75 49 1 0 0 0 0 76 45 1 0 0 0 0 76 48 1 0 0 0 0 22 77 1 6 0 0 0 23 78 1 1 0 0 0 30 79 1 6 0 0 0 41 80 1 6 0 0 0 43 81 1 1 0 0 0 44 82 1 6 0 0 0 45 83 1 1 0 0 0 M END > CHEM032538 > chemdb > [H][C@]1(O)CC2=C(O[C@@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O > InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23-,30-,41-,43-,44+,45+/m0/s1 > VFRPPNXPLILJQH-KYEVNTIASA-N > C49H36O27 > 1056.8 > 1056.144395899 > 23 > 112 > 95.15076637536545 > 0 > 18 > 0 > 0 > (14S,15R,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione > 3.02 > 3.2069842946666665 > -2.71 > 0 > 10 > -1 > 7.671944206009141 > 7.233062444415774 > -6.1733818535409 > 478.5700000000001 > 249.14440000000013 > 3 > 0 > 2.04e+00 g/l > (14S,15R,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione > 0 > Camelliatannin A > 138256-93-6 $$$$