Mrv1652310071921272D 32 33 0 0 1 0 999 V2000 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 8 3 1 0 0 0 0 8 5 2 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 9 7 2 0 0 0 0 10 6 2 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 15 16 1 1 0 0 0 17 14 1 0 0 0 0 18 9 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 12 21 1 6 0 0 0 22 13 1 0 0 0 0 23 14 1 0 0 0 0 24 16 2 0 0 0 0 25 16 1 0 0 0 0 26 10 1 0 0 0 0 17 26 1 6 0 0 0 27 15 1 0 0 0 0 27 17 1 0 0 0 0 12 28 1 1 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 15 31 1 1 0 0 0 17 32 1 1 0 0 0 M END > NP0334438 > NP-MRD > [H][C@@]1(OC2=CC(CCCCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O > InChI=1S/C17H22O10/c18-9-5-8(3-1-2-4-11(19)20)6-10(7-9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m0/s1 > RLPWWOIWKYLCFU-IASGZQPQSA-N > C17H22O10 > 386.353 > 386.121296908 > 10 > 49 > 37.596928839487084 > 1 > 6 > 0 > 1 > (2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.53 > 0.38977590166666665 > -2.05 > 0 > 2 > -2 > 4.027350225700104 > 3.1107525025946705 > -3.6868267705830595 > 173.98 > 87.1422 > 8 > 0 > 3.45e+00 g/l > (2S,4S,6S)-6-[3-(4-carboxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > NP0334438 > 3,5-Dihydroxyphenylvaleric acid glucuronide $$$$