Malvin Mrv2104 06072104312D 62 66 0 0 1 0 999 V2000 5.2224 -1.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8082 -1.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -1.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -3.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -3.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2181 -2.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 -2.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -3.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9468 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 1.3904 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 8.8493 1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 3.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -2.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7891 -2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.7347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5084 -2.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7935 -1.4972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0795 -2.3589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2224 -2.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5180 -1.5505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5080 -1.0847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0891 -1.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9370 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 1.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 2.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2197 -3.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2122 -3.3077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -3.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3928 -1.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 1.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 1.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 1.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 0.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 3.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 4.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 26 3 1 1 0 0 0 3 31 1 0 0 0 0 27 4 1 6 0 0 0 4 30 1 0 0 0 0 18 5 1 1 0 0 0 5 47 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 20 7 1 6 0 0 0 7 49 1 0 0 0 0 21 8 1 1 0 0 0 8 50 1 0 0 0 0 22 9 1 6 0 0 0 9 51 1 0 0 0 0 23 10 1 1 0 0 0 10 52 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 29 1 0 0 0 0 12 54 1 0 0 0 0 13 34 1 0 0 0 0 13 35 2 0 0 0 0 14 38 1 0 0 0 0 14 55 1 0 0 0 0 15 42 1 0 0 0 0 15 45 1 0 0 0 0 16 43 1 0 0 0 0 16 46 1 0 0 0 0 17 44 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 1 0 0 0 25 29 1 6 0 0 0 30 32 1 0 0 0 0 30 36 2 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 41 42 2 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 45 57 1 0 0 0 0 45 58 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 46 61 1 0 0 0 0 46 62 1 0 0 0 0 M CHG 1 13 1 M END > PHUB001625 > phytohub > [H]OC[C@H]1O[C@@H](OC2=CC(O[H])=CC3=[O+]C(=C(O[C@H]4O[C@@H](CO[H])[C@H](O[H])[C@@H](O[H])[C@@H]4O[H])C=C23)C2=CC(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2)[C@H](O[H])C(O[H])[C@@H]1O[H] > InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+/m1/s1 > CILLXFBAACIQNS-NFDWDPSSSA-O > C29H35O17 > 655.581 > 655.186876087 > 17 > 81 > 0.1802967736035197 > 63.73492676818129 > 0 > 10 > 1 > 0 > 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > -0.01 > -2.497300000000001 > -2.88 > 1 > 0 > 5 > 0 > 7.875495921955045 > 6.642099450990851 > -3.648395350416171 > 270.81999999999994 > 159.34739999999994 > 9 > 0 > 9.20e-01 g/l > 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > 0 $$$$