Mrv0541 05061311282D 61 66 0 0 0 0 999 V2000 11.7979 6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3644 3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5392 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 3.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2043 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8484 3.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1181 3.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 4.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -5.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 3.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3791 4.7055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 3.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 2.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -6.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -5.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0442 5.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 2.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 7 1 0 0 0 0 17 2 1 0 0 0 0 17 3 1 0 0 0 0 17 10 2 0 0 0 0 18 6 2 0 0 0 0 18 8 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 19 12 2 0 0 0 0 20 8 2 0 0 0 0 21 9 1 0 0 0 0 22 13 2 0 0 0 0 22 19 1 0 0 0 0 23 11 1 0 0 0 0 24 4 1 0 0 0 0 25 13 1 0 0 0 0 26 10 1 0 0 0 0 26 24 2 0 0 0 0 27 12 1 0 0 0 0 27 25 2 0 0 0 0 28 14 1 0 0 0 0 5 29 1 0 0 0 0 30 28 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 34 20 1 0 0 0 0 35 21 1 0 0 0 0 36 23 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 15 1 0 0 0 0 39 16 1 0 0 0 0 39 33 1 0 0 0 0 40 20 1 0 0 0 0 40 21 1 0 0 0 0 41 7 2 0 0 0 0 41 22 1 0 0 0 0 41 23 1 0 0 0 0 42 14 1 0 0 0 0 43 15 1 0 0 0 0 44 24 1 0 0 0 0 45 25 1 0 0 0 0 46 29 2 0 0 0 0 47 30 1 0 0 0 0 48 31 1 0 0 0 0 49 33 1 0 0 0 0 50 34 2 0 0 0 0 51 34 1 0 0 0 0 52 35 2 0 0 0 0 53 35 1 0 0 0 0 54 36 2 0 0 0 0 55 36 1 0 0 0 0 56 1 1 0 0 0 0 56 26 1 0 0 0 0 57 16 1 0 0 0 0 57 38 1 0 0 0 0 58 27 1 0 0 0 0 58 37 1 0 0 0 0 59 28 1 0 0 0 0 59 37 1 0 0 0 0 60 32 1 0 0 0 0 60 38 1 0 0 0 0 61 29 1 0 0 0 0 61 39 1 0 0 0 0 M CHG 2 41 1 44 -1 M END > CHEM033198 > chemdb > COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 > InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55) > TWFHWAJPRJAJTL-UHFFFAOYSA-N > C39H42N2O20 > 858.7522 > 858.233091794 > 20 > 84.31062842268173 > 0 > 10 > 0 > 0 > (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium > 0.68 > -4.082507393805079 > -3.92 > 1 > 6 > -2 > 3.127820424543706 > 1.4553869818951517 > -3.685838534164164 > 343.8300000000001 > 224.10100000000017 > 15 > 0 > 1.10e-01 g/l > (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium > 0 > 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] $$$$