Mrv0541 02241212262D 68 74 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 -1.7312 -13.5238 0.0000 C 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 61 68 1 0 0 0 0 M CHG 1 7 1 M END > CHEM023969 > chemdb > COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1 > InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1 > DRHJNTXFDTWQRV-IPIPOWCHSA-O > C44H51O24 > 963.8613 > 963.27702756 > 22 > 94.10254853061987 > 0 > 13 > 1 > 0 > 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-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 > 1.78 > -0.3991000000000031 > -3.48 > 1 > 7 > 0 > 8.421918345139819 > 6.662923803808142 > -3.6915458548520688 > 376.2700000000001 > 233.74650000000005 > 15 > 0 > 3.32e-01 g/l > 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-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-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] > 303115-57-3 $$$$