44256797 CDK 1210211634 47 51 0 0 0 0 0 0 0 0999 V2000 8.5232 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -4.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 2.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 4.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -1.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3798 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5232 -2.2982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2377 -2.7107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2377 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -3.9482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6654 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5364 3.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0514 3.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 3.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 24 1 1 1 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 20 1 0 0 0 0 23 5 1 1 0 0 0 5 30 1 0 0 0 0 21 6 1 6 0 0 0 25 7 1 6 0 0 0 8 26 1 0 0 0 0 9 28 1 0 0 0 0 9 33 1 0 0 0 0 27 10 1 6 0 0 0 11 31 2 0 0 0 0 11 36 1 0 0 0 0 12 33 2 0 0 0 0 13 38 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 44 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 39 2 0 0 0 0 37 44 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 45 1 0 0 0 0 41 46 2 0 0 0 0 42 43 2 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 M CHG 1 11 1 M END > CHEBI:188314 > Cyanidin 3-(6''-malonylsambubioside) > 2 > 3-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid > C29H31O18 > 667.548 > 667.15049 > 1 > O(C1C(O)[C@H](O)C(O[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC[C@@H](O)C(O)[C@H]5O > InChI=1S/C29H30O18/c30-11-4-14(32)12-6-18(26(44-17(12)5-11)10-1-2-13(31)15(33)3-10)45-29-27(47-28-25(41)22(38)16(34)8-43-28)24(40)23(39)19(46-29)9-42-21(37)7-20(35)36/h1-6,16,19,22-25,27-29,34,38-41H,7-9H2,(H4-,30,31,32,33,35,36)/p+1/t16-,19?,22?,23-,24?,25-,27?,28+,29-/m1/s1 > UHWGTKOMYAVSDE-PGPWQGOTSA-O > LMPK12010192 $$$$