Mrv0541 02241212262D 66 72 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 1.6793 -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 -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 -1.5102 -6.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -7.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -7.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0812 -7.3659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0812 -6.5409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7957 -6.1284 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 0.6332 -6.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -7.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -7.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -11.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -11.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -12.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -12.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -12.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -11.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -13.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -12.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -10.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -9.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -9.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -8.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -8.6034 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 30 1 1 0 0 0 25 24 1 0 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 26 27 1 0 0 0 0 26 29 1 6 0 0 0 27 28 1 1 0 0 0 30 50 1 0 0 0 0 38 18 1 1 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 34 40 1 1 0 0 0 35 41 1 6 0 0 0 36 42 1 1 0 0 0 40 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 1 0 0 0 48 51 1 6 0 0 0 47 52 1 6 0 0 0 46 65 1 1 0 0 0 45 53 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 57 60 1 0 0 0 0 56 61 1 0 0 0 0 54 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 M CHG 1 7 1 M END > HMDB0301898 > hmdb > COC1=C(O)C=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]2OC(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/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,28-,29-,31-,32-,33+,34+,35+,36-,37-,38-,39+,41-,42-,43-/m1/s1 > SCVFLLBHUQLDKD-NWPQTXLWSA-O > C43H49O23 > 933.8354 > 933.266462874 > 21 > 91.07221002203796 > 0 > 13 > 1 > 0 > 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-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-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 1.69 > -0.14640000000000386 > -3.47 > 1 > 7 > 0 > 8.337430930872925 > 6.660265760921759 > -3.6915458548520688 > 367.04 > 227.28330000000005 > 14 > 0 > 3.29e-01 g/l > 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-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-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > HMDB0301898 > Peonidin 3-caffeoyl-rutinoside 5-glucoside $$$$