Mrv1652306292223182D 63 70 0 0 1 0 999 V2000 -0.4395 3.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 3.3497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0916 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 4.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 2.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -0.2233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1439 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4954 -1.5499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2705 -1.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3879 -0.4267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2606 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 0.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -3.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -3.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -2.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -2.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -2.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -2.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -2.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -3.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -3.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 -4.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 -3.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -4.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -5.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -5.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -1.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 4.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 4.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 3.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 6 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 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 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 17 38 1 1 0 0 0 33 39 1 0 0 0 0 32 40 1 0 0 0 0 31 41 1 0 0 0 0 28 42 1 0 0 0 0 27 43 1 0 0 0 0 26 44 1 0 0 0 0 16 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 52 54 1 0 0 0 0 51 55 1 0 0 0 0 50 56 1 0 0 0 0 15 57 1 1 0 0 0 2 58 1 1 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 58 63 1 0 0 0 0 M END > NP0140259 > NP-MRD > O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=CC=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C42H32O21/c43-19-8-16(9-26-30(19)20(44)12-25(60-26)14-4-2-1-3-5-14)59-42-36(54)38(63-39(55)15-6-21(45)31(49)22(46)7-15)37-27(61-42)13-58-40(56)17-10-23(47)32(50)34(52)28(17)29-18(41(57)62-37)11-24(48)33(51)35(29)53/h1-11,25,27,36-38,42-43,45-54H,12-13H2/t25-,27+,36+,37+,38+,42+/m0/s1 > HJEXOQUMFMERIM-HTKTYWDRSA-N > C42H32O21 > 872.697 > 872.14360805 > 18 > 95 > 82.50937290251035 > 0 > 11 > 0 > 0 > (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-13-{[(2S)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate > 3.81 > 4.898396475666667 > -3.12 > 1 > 8 > -1 > 7.884403399897106 > 7.391794046412742 > -5.114543052124481 > 346.19000000000005 > 207.8256 > 6 > 0 > 6.64e-01 g/l > (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-13-{[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl]oxy}-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate > 0 > NP0140259 > Pinocembrin 7-O-(3''-galloyl-4'',6''-(S)-hexahydroxydiphenoyl)-beta-D-glucose $$$$