Mrv0541 02241220402D 53 58 0 0 0 0 999 V2000 -5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -2.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 -3.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7133 -3.9025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9986 -3.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9979 -2.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7121 -2.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7114 -1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 -2.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -3.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -3.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 -4.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -5.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -6.7883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1449 -7.2014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4302 -6.7895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4295 -5.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1436 -5.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7147 -5.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -7.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -8.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 -7.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 -8.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -9.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 -10.0872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5765 -10.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8617 -10.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8611 -9.2634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5752 -8.8503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1462 -8.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -10.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 -11.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0054 -10.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 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 4 20 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 9 27 1 0 0 0 0 12 19 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 25 28 1 6 0 0 0 24 29 1 1 0 0 0 23 30 1 6 0 0 0 22 31 1 1 0 0 0 31 32 1 0 0 0 0 38 32 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 35 36 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 36 40 1 1 0 0 0 35 41 1 6 0 0 0 34 42 1 1 0 0 0 42 43 1 0 0 0 0 49 43 1 1 0 0 0 44 45 1 0 0 0 0 44 49 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 48 50 1 6 0 0 0 47 51 1 6 0 0 0 46 52 1 1 0 0 0 45 53 1 6 0 0 0 M CHG 1 7 1 M END > HMDB0302725 > hmdb > C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 > ONPXBHKDTXCGMG-HWKLKBEVSA-O > C33H41O20 > 757.6666 > 757.219118752 > 19 > 71.5459073627168 > 0 > 13 > 1 > 0 > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > -0.12 > -2.7608000000000024 > -2.41 > 1 > 6 > 0 > 7.457952465322454 > 6.388328815758025 > -3.678957597563932 > 331.51000000000005 > 179.54040000000003 > 9 > 0 > 3.06e+00 g/l > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium > 0 > HMDB0302725 > Cyanidin 3-glucosyl-rutinoside $$$$