Mrv2104 06072104352D 20 20 0 0 1 0 999 V2000 3.4517 -3.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -3.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -5.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -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 -7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -8.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -8.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -5.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -5.6053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -6.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -4.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -2.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.8860 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 19 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END > PHUB001991 > phytohub > OC(=O)CCC(CC1=CC(O)=C(O)C=C1)OS(O)(=O)=O > InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18) > NBKHZVHBUVNGQF-UHFFFAOYSA-N > C11H14O8S > 306.29 > 306.040938585 > 7 > 34 > -2.004896678988478 > 27.572574708144618 > 1 > 4 > 0 > 1 > 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid > -0.52 > 1.005836698 > -2.22 > 0 > -2 > 1 > -2 > 3.4453611478817883 > -1.935098731027867 > -6.289148277474 > 141.36 > 66.7917 > 7 > 1 > 1.84e+00 g/l > 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid > 0 $$$$