Mrv0541 02241212262D 67 73 0 0 0 0 999 V2000 -2.8286 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.7955 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.3996 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -4.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2668 -4.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6793 -3.8745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2668 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4418 -3.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0293 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -5.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -3.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -3.6831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9720 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2575 -4.9206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5431 -4.5081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5431 -3.6831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8286 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -3.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 -5.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 -6.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -6.7323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0332 -7.4468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2082 -7.4468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7957 -6.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2082 -6.0179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7957 -5.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -6.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -6.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -8.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -10.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -11.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -12.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -11.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -11.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -13.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -12.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -9.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -9.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -8.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -8.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -8.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 7 6 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 9 28 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 1 0 0 0 25 24 1 0 0 0 0 24 30 1 6 0 0 0 25 26 1 0 0 0 0 25 31 1 1 0 0 0 26 27 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 1 0 0 0 29 51 1 0 0 0 0 15 33 1 0 0 0 0 39 18 1 1 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 6 0 0 0 35 41 1 1 0 0 0 36 42 1 6 0 0 0 37 43 1 1 0 0 0 41 44 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 1 0 0 0 49 52 1 6 0 0 0 46 53 1 1 0 0 0 47 66 1 1 0 0 0 48 54 1 6 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 55 60 1 0 0 0 0 58 61 1 0 0 0 0 57 62 1 0 0 0 0 55 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 M CHG 1 7 1 M END > CHEM023968 > chemdb > COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,41-44,51-58H,13-14H2,1-2H3,(H4-,45,46,47,48,49,50)/p+1/t15-,27-,28-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1 > JUOSIPJKJLUJCA-RPFRYSCCSA-O > C43H49O24 > 949.8348 > 949.261377496 > 22 > 92.0166506251381 > 0 > 14 > 1 > 0 > 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.70 > -0.43080000000000185 > -3.33 > 1 > 7 > 0 > 8.372243987271649 > 6.661989225599611 > -3.9479275433045986 > 387.2700000000001 > 229.26420000000007 > 14 > 0 > 4.59e-01 g/l > 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > Petunidin 3-O-[6-O-(4-O-(E)-caffeoyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside > 232617-23-1 $$$$