Ketcher 04062012292D 1 1.00000 0.00000 0 37 40 0 1 0 999 V2000 9.4164 -9.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 -8.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 -12.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -11.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0035 -9.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5429 -12.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5716 -6.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -12.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -9.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1682 -3.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -6.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8770 -6.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8865 -4.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 -11.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1347 -10.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4117 -10.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1395 -9.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2804 -9.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5478 -11.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 -7.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4308 -6.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5621 -8.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7030 -7.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2947 -6.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6790 -12.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -8.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 -6.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2995 -5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 -6.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -13.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 -7.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -6.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1635 -4.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0178 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0226 -5.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3090 -3.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 1 18 1 0 0 0 18 2 1 1 0 0 2 20 1 0 0 0 14 3 1 6 0 0 4 15 1 0 0 0 5 17 1 0 0 0 6 19 1 0 0 0 6 25 1 0 0 0 7 21 2 0 0 0 7 26 1 0 0 0 8 25 2 0 0 0 9 27 1 0 0 0 10 34 1 0 0 0 10 37 1 0 0 0 11 33 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 26 1 0 0 0 23 27 2 0 0 0 24 29 1 0 0 0 24 30 2 0 0 0 25 31 1 0 0 0 26 28 2 0 0 0 27 32 1 0 0 0 28 33 1 0 0 0 29 34 2 0 0 0 30 35 1 0 0 0 32 33 2 0 0 0 34 36 1 0 0 0 35 36 2 0 0 0 M CHG 1 7 1 M END > CHEBI:147427 > petunidin 3-(6''-acetylglucoside) > 2 > C24H25O13 > 521.450 > 521.12897 > 1 > O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C > InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18?,20-,21?,22?,24-/m1/s1 > GPUBWXUQPURXOQ-FUQWYEMFSA-O $$$$