Marvin 04040716592D 43 47 0 0 1 0 999 V2000 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1433 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -2.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -3.2999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -4.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8578 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.2999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5722 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 11 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 1 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 14 1 0 0 0 0 7 10 1 0 0 0 0 6 10 2 0 0 0 0 10 15 1 0 0 0 0 12 11 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 18 13 1 1 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 6 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 42 1 1 0 0 0 22 29 1 1 0 0 0 22 28 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 6 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 33 1 0 0 0 0 28 35 1 6 0 0 0 30 36 1 0 0 0 0 30 40 1 1 0 0 0 31 37 1 1 0 0 0 31 36 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 6 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 5 1 M END > CHEBI:3978 > cyanin > An anthocyanin cation that is cyanidin(1+) carrying two ?-D-glucosyl residues at positions 3 and 5. > 3 > Cyanin; Cyanidin 3,5-O-diglucoside; Cyanidin 3,5-diglucoside; Cyanidin 3,5-di-O-glucoside; 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside > 3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium > C27H31O16 > 611.52544 > 611.16066 > 1 > OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 > RDFLLVCQYHQOBU-ZOTFFYTFSA-O > 1417221 > 20905-74-2 > 1417221 > C08639 > C00002378 > LMPK12010113 > CPD-7138 > 20971893; 22334328; 22872589; 23735880 $$$$