Mrv2104 06072104352D 29 32 0 0 1 0 999 V2000 5.4624 -2.3635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7492 -1.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -2.3635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0359 -3.1971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7492 -3.6096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4624 -3.1971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1843 -3.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -4.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -3.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -2.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 -1.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -4.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -4.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7591 -4.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4809 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4809 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7591 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1942 -4.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 1 0 0 0 6 7 1 6 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 M END > PHUB002000 > phytohub > O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=C3C=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O > InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1 > QMPHAAMUHRNZSL-KSPMYQCISA-N > C19H16O10 > 404.327 > 404.074346715 > 9 > 45 > -1.16275379336764 > 37.889452322913506 > 1 > 5 > 0 > 1 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxo-6H-benzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid > 0.55 > 0.37040324266666635 > -2.33 > 0 > -1 > 4 > -1 > 7.710984008220984 > 3.0644439291467265 > -3.686826763300824 > 162.98000000000002 > 92.91270000000002 > 3 > 1 > 1.89e+00 g/l > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({3-hydroxy-6-oxobenzo[c]chromen-8-yl}oxy)oxane-2-carboxylic acid > 0 $$$$