Marvin 01051009402D 39 42 0 0 0 0 999 V2000 3.2057 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -7.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 -7.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 -7.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 -6.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 -6.2863 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 6.7724 -6.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 -6.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1981 -6.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 -5.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 -5.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 -5.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -5.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4636 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 -7.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 -8.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0731 -9.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -9.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7885 -10.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5032 -9.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5037 -9.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2158 -8.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 -10.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -11.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -10.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -9.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9149 -6.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -7.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -8.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -6.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -6.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -10.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -9.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -11.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -10.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -9.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -11.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 32 1 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 2 0 0 0 0 12 15 1 0 0 0 0 3 2 2 0 0 0 0 13 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 2 32 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 7 9 1 0 0 0 0 1 30 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 9 10 2 0 0 0 0 23 24 1 6 0 0 0 3 4 1 0 0 0 0 22 25 1 1 0 0 0 10 11 1 0 0 0 0 21 26 1 6 0 0 0 30 4 2 0 0 0 0 20 27 1 1 0 0 0 11 12 2 0 0 0 0 27 28 1 0 0 0 0 4 5 1 0 0 0 0 11 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 1 8 1 M END > CHEBI:55334 > delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside > A β-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. > 3 > Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside) > 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside > C24H23O15 > 551.43040 > 551.10315 > 1 > O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O > InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1 > FNFHDAUGLIPVPU-XQKZCQIMSA-O > 9375998 > C16301 $$$$