Mrv0541 02011301362D 65 72 0 0 0 0 999 V2000 -3.8216 -8.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -8.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -9.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -10.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -9.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 -8.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -8.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -10.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -9.6348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6782 -8.8097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9637 -10.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -9.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -10.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -11.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -10.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -10.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -11.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -11.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -11.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -12.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -13.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -12.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -13.2294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2216 -12.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -14.0544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2216 -14.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -14.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -13.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -12.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -14.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -14.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -13.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -7.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 -10.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -9.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -11.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -11.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -13.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -12.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -15.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -12.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -15.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -16.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -16.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -17.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -16.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -16.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -14.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 -14.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -14.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -17.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -18.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7940 -17.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -5.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -7.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -8.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -8.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -5.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 1 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 1 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 1 0 0 0 21 22 2 0 0 0 0 24 23 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 29 28 1 0 0 0 0 28 27 2 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 29 32 2 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 10 62 1 1 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 25 49 1 1 0 0 0 32 39 1 0 0 0 0 30 40 1 0 0 0 0 14 41 1 0 0 0 0 23 22 1 1 0 0 0 17 22 1 1 0 0 0 11 12 1 1 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 46 51 1 0 0 0 0 45 52 1 0 0 0 0 44 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 58 63 1 0 0 0 0 57 64 1 0 0 0 0 56 65 1 0 0 0 0 M END > CHEM032174 > chemdb > OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1 > InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/m1/s1 > JLFHSPGTENNODT-WLDZFSAMSA-N > C44H34O21 > 898.7282 > 898.15925815 > 19 > 84.25348999297162 > 0 > 15 > 0 > 0 > (2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > 3.64 > 6.1298360223333335 > -3.99 > 1 > 8 > 0 > 8.286515821137607 > 7.755557260665823 > -5.548931353665584 > 374.51000000000005 > 220.58790000000008 > 8 > 0 > 9.30e-02 g/l > (2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate > 0 > Theasinensin F > 116329-55-6 > Theasinensin G $$$$