Marvin 01051011432D 50 54 0 0 1 0 999 V2000 13.2254 -8.4991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5140 -8.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5152 -9.7312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2294 -10.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9441 -9.7307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9446 -8.9031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6567 -8.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6588 -10.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2295 -10.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8008 -10.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0862 -9.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3718 -10.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6573 -9.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3718 -10.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9428 -10.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2283 -9.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9428 -10.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6466 -7.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3597 -6.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0750 -6.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0758 -7.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7911 -7.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5061 -7.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5014 -6.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 -6.0272 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 13.2133 -6.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9276 -6.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6390 -6.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6345 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9125 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2040 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3458 -4.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9045 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2222 -7.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3558 -6.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -7.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -8.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 -6.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 -6.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1900 -3.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4756 -3.9542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1900 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7611 -3.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4756 -2.3042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7611 -2.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4755 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0466 -3.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0466 -2.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4756 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7612 -1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 5 8 1 1 0 0 0 4 9 1 6 0 0 0 3 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 29 30 1 0 0 0 0 38 18 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 23 2 0 0 0 0 29 32 1 0 0 0 0 20 19 2 0 0 0 0 30 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 19 38 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 24 26 1 0 0 0 0 18 36 1 0 0 0 0 26 27 2 0 0 0 0 20 21 1 0 0 0 0 27 28 1 0 0 0 0 36 21 2 0 0 0 0 28 29 2 0 0 0 0 21 22 1 0 0 0 0 28 35 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 1 34 1 1 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 40 33 1 1 0 0 0 41 46 1 6 0 0 0 43 47 1 1 0 0 0 45 48 1 6 0 0 0 44 49 1 1 0 0 0 50 49 1 0 0 0 0 M CHG 1 25 1 M END > CHEBI:55336 > delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside > An anthocyanin cation consisting of delphinidin with β-D-glucosyl groups at the 3- and 3'-positions. > 3 > 2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside > C30H33O20 > 713.57100 > 713.15597 > 1 > OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 > YHLZPXCREROAPG-YEQKKNNOSA-O > C16304 $$$$