Structure #1 Mrv0541 10221206272D 51 58 0 0 0 0 999 V2000 -4.8517 1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 1.7285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4227 3.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7083 2.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9938 3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 4.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 4.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 3.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 3.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 0.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 4.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -1.6150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2289 -2.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6571 -2.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 1.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -3.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 2.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3170 2.9696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4922 2.9862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0654 2.2802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2328 2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 3.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 3.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 5.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -2.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -1.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 9 36 1 6 0 0 0 10 44 1 1 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 42 45 1 6 0 0 0 41 46 1 1 0 0 0 40 47 1 1 0 0 0 14 48 1 0 0 0 0 29 49 1 1 0 0 0 33 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > CHEM023896 > chemdb > O[C@H]1CO[C@@H](O[C@H]2[C@H]3C4=C(O[C@@]2(OC2=C3C3=C(C[C@@H](O)[C@H](O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)[C@H](O)[C@H]1O > InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23+,28+,29+,30-,31-,33+,34+,35-/m1/s1 > SFVJFSIQKBXNPZ-MIWZTYSMSA-N > C35H32O16 > 708.619 > 708.169034976 > 16 > 68.6193117282846 > 0 > 11 > 0 > 0 > (1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol > 1.97 > 2.4500313929999997 > -3.25 > 0 > 8 > 0 > 9.104095243182647 > 8.662653008255559 > -3.9471072047669624 > 268.67999999999995 > 170.64710000000008 > 4 > 0 > 3.98e-01 g/l > (1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol > 0 > ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-arabinoside > 135077-25-7 $$$$