Mrv0541 11251316292D 34 37 0 0 0 0 999 V2000 12.4051 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4016 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1231 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 -0.7298 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 13.0509 -2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6868 -2.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8378 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1231 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9756 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5560 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8414 0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 -0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2608 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5594 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5462 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5462 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2707 0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -0.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2616 -3.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8428 1.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5555 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6385 -4.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9240 -4.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0540 -3.1702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3444 -3.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7702 -3.5802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3481 -4.4088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7702 -4.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3730 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0606 -4.8129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4864 -4.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0673 -5.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2666 -1.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 9 10 2 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 14 20 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 27 30 1 6 0 0 0 28 31 1 0 0 0 0 28 23 1 1 0 0 0 29 32 1 1 0 0 0 31 33 1 6 0 0 0 29 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 25 5 1 1 0 0 0 11 34 1 0 0 0 0 M CHG 1 4 1 M END > CHEBI:31985 > petunidin 3-O-beta-D-glucoside > An anthocyanin cation that is petunidin substituted at position 3 by a β-D-glucosyl residue > 3 > Petunidin 3-O-beta-D-glucopyranoside; Petunidin 3-glucoside > 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside > C22H23O12 > 479.41080 > 479.11840 > 1 > COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 > CCQDWIRWKWIUKK-QKYBYQKWSA-O > 6988-81-4 > 1613022 > C12139 > C00006722 > LMPK12010349 > Petunidin-3-O-glucoside $$$$