Mrv2104 06072104352D 20 20 0 0 1 0 999 V2000 6.4968 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -4.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -3.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -1.8325 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 -4.3059 0.0000 O 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 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 M END > PHUB001989 > phytohub > OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1 > InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) > HROSNTXKMPHTSL-UHFFFAOYSA-N > C11H14O8S > 306.29 > 306.040938585 > 7 > 34 > -2.00009005613718 > 27.884187617109323 > 1 > 4 > 0 > 0 > 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid > -0.89 > -0.7259676006635879 > -2.28 > 0 > -2 > 1 > -2 > 3.4976242016105976 > -1.9991922497948977 > -2.7437791410730012 > 141.35999999999999 > 66.7917 > 7 > 1 > 1.61e+00 g/l > 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid > 0 $$$$