Mrv0541 02241212152D 53 60 0 0 0 0 999 V2000 -3.3935 2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 2.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 1.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 1.5829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2501 2.4079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 4.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 2.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -2.3572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 -2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0884 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3752 -4.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 0.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 0.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0920 1.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5086 1.8422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7117 1.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4982 0.8317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7013 0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 2.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 0.0921 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 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 30 24 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 1 0 0 0 36 31 2 0 0 0 0 32 31 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 35 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 29 39 1 1 0 0 0 25 40 1 0 0 0 0 21 41 1 0 0 0 0 10 41 1 6 0 0 0 22 8 1 6 0 0 0 9 48 1 1 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 1 0 0 0 46 49 1 6 0 0 0 43 50 1 1 0 0 0 44 51 1 1 0 0 0 45 52 1 1 0 0 0 50 53 1 0 0 0 0 M END > HMDB0301939 > hmdb > OC[C@H]1O[C@@H](O[C@H]2C3C4=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(O)=C(O)C=C2)C=C(O)C=C4O)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2/t22-,25-,28?,29+,30+,31-,32-,34+,35+,36-/m1/s1 > JUIIUJBWZYKSEP-QLBYNWDUSA-N > C36H34O17 > 738.645 > 738.179599662 > 17 > 70.49943794042012 > 0 > 12 > 0 > 0 > (5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 > 1.62 > 1.819696451 > -3.01 > 0 > 8 > 0 > 9.104094746178863 > 8.662652725538374 > -3.947737823953653 > 288.90999999999997 > 176.60960000000009 > 5 > 0 > 7.17e-01 g/l > (5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 > HMDB0301939 > ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside $$$$