ChEBI Mrv0541 06091413172D 42 46 0 0 0 0 999 V2000 2.0313 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.1746 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -1.0250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3168 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -0.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8266 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -0.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2556 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -1.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2556 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -1.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8266 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -1.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6023 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 3.5125 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.0375 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -2.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0312 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0312 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7457 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7457 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -4.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 12 2 0 0 0 0 6 2 1 0 0 0 0 12 11 1 0 0 0 0 11 1 2 0 0 0 0 1 3 1 0 0 0 0 4 2 2 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 9 5 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 15 13 2 0 0 0 0 14 13 1 0 0 0 0 14 31 2 0 0 0 0 31 16 1 0 0 0 0 16 18 2 0 0 0 0 18 15 1 0 0 0 0 16 17 1 0 0 0 0 20 19 1 1 0 0 0 29 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 25 22 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 25 26 1 6 0 0 0 27 28 1 1 0 0 0 29 30 1 6 0 0 0 31 32 1 0 0 0 0 18 33 1 0 0 0 0 34 30 1 6 0 0 0 34 35 1 0 0 0 0 36 34 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 39 1 0 0 0 0 38 40 1 1 0 0 0 37 41 1 6 0 0 0 36 42 1 1 0 0 0 M CHG 2 6 1 10 -1 M END > CHEBI:77945 > anthocyanidin 3-O-beta-D-sambubioside betaine > An oxonium betaine obtained by deprotonation of the 5-hydroxy group of any anthocyanidin 3-O-β-D-sambubioside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). > 3 > an anthocyanidin 3-O-beta-D-sambubioside > C26H26O14R2 > 562.477 > 562.13226 > 0 > OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O $$$$