Mrv2104 06072104352D 21 21 0 0 1 0 999 V2000 6.5449 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 -5.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -5.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -6.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -6.6983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -7.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -7.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -5.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -2.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -1.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > PHUB001988 > phytohub > COC1=CC(CC(O)CCC(O)=O)=CC=C1OS(O)(=O)=O > InChI=1S/C12H16O8S/c1-19-11-7-8(6-9(13)3-5-12(14)15)2-4-10(11)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18) > GUEAZORXKKSCMA-UHFFFAOYSA-N > C12H16O8S > 320.31 > 320.056588649 > 7 > 37 > -1.9994784828059424 > 30.071563106670954 > 1 > 3 > 0 > 0 > 4-hydroxy-5-[3-methoxy-4-(sulfooxy)phenyl]pentanoic acid > -0.91 > -1.2545124266987915 > -2.57 > 0 > -2 > 1 > -2 > 3.7175011044754642 > -2.03387899130351 > -2.753862094722508 > 130.36 > 71.274 > 8 > 1 > 8.53e-01 g/l > 4-hydroxy-5-[3-methoxy-4-(sulfooxy)phenyl]pentanoic acid > 0 $$$$