157009725 CDK 0615221717 45 49 0 0 0 0 0 0 0 0999 V2000 9.2377 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 -1.0607 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 9.2377 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3811 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 0.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9422 3.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8100 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -2.2982 0.0000 C 0 0 1 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 8.5232 -1.4732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9521 -2.2982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9521 -1.4732 0.0000 C 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 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 9.9521 0.1768 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 6.3798 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -0.2357 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 9.2014 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6799 2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8100 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1948 2.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9390 2.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5245 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8100 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5245 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 15 3 1 6 0 0 0 16 4 1 1 0 0 0 18 5 1 6 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 22 2 0 0 0 0 7 27 1 0 0 0 0 8 25 2 0 0 0 0 9 28 1 0 0 0 0 10 35 1 0 0 0 0 10 40 1 0 0 0 0 11 34 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 1 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 29 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 M CHG 1 7 1 M END > CHEBI:192448 > Petunidin 3-(6''-p-coumaroyl-glucoside) > 2 > [(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate > C31H29O14 > 625.558 > 625.15518 > 1 > O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)/C=C/C5=CC=C(O)C=C5 > InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1 > KTFQEFWNLAUGAX-YQUABMASSA-O $$$$