Mrv2104 06072104352D 21 21 0 0 1 0 999 V2000 1.3071 -1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -2.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -3.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -3.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -3.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -1.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -5.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -5.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -6.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -6.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -7.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -8.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -8.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -5.6054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -4.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -6.0207 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 10 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 M END > PHUB001992 > phytohub > COC1=CC(CC(CCC(O)=O)OS(O)(=O)=O)=CC=C1O > InChI=1S/C12H16O8S/c1-19-11-7-8(2-4-10(11)13)6-9(3-5-12(14)15)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18) > JQISKEAFUDWLCF-UHFFFAOYSA-N > C12H16O8S > 320.31 > 320.056588649 > 7 > 37 > -2.000897017505415 > 29.399038828991195 > 1 > 3 > 0 > 1 > 5-(4-hydroxy-3-methoxyphenyl)-4-(sulfooxy)pentanoic acid > -0.48 > 1.151730754 > -2.45 > 0 > -2 > 1 > -2 > 3.3794396304519543 > -1.8607185700304534 > -4.89285996512746 > 130.36 > 71.274 > 8 > 1 > 1.14e+00 g/l > 5-(4-hydroxy-3-methoxyphenyl)-4-(sulfooxy)pentanoic acid > 0 $$$$