Marvin 01141312082D 43 47 0 0 0 0 999 V2000 -1.5000 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 0.9188 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.6434 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 1.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 0.9188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -1.9688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9289 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -1.9688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3579 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -3.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9289 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -2.7938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6434 -2.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -3.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -3.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -1.5563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6434 -1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -2.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0711 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -2.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7868 -3.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -1.9688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7868 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -3.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3579 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 2.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 3 2 0 0 0 0 13 2 2 0 0 0 0 2 15 1 0 0 0 0 15 4 2 0 0 0 0 6 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 5 16 2 0 0 0 0 16 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 42 9 1 0 0 0 0 42 11 2 0 0 0 0 10 41 2 0 0 0 0 41 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 18 17 1 1 0 0 0 25 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 26 23 1 0 0 0 0 23 25 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 23 24 1 1 0 0 0 25 27 1 6 0 0 0 26 28 1 6 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 32 39 1 0 0 0 0 39 35 1 0 0 0 0 35 37 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 35 36 1 1 0 0 0 37 38 1 6 0 0 0 39 40 1 6 0 0 0 42 43 1 0 0 0 0 M CHG 2 6 1 14 -1 M END > CHEBI:71511 > cyanin betaine > An oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 > 3 > cyanidin 3,5-di-O-beta-D-glucoside betaine; cyanidin 3,5-di-O-beta-D-glucoside > 2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)chromenium-7-olate > C27H30O16 > 610.51750 > 610.15338 > 0 > 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)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 > RDFLLVCQYHQOBU-ZOTFFYTFSA-N > CPD-7138 > 20971893 $$$$