Mrv2104 06072104352D 15 15 0 0 0 0 999 V2000 2.8963 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -3.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -4.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -1.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 -2.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > PHUB001994 > phytohub > OC(=O)CCCCC1=CC(O)=CC(O)=C1 > InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) > QHXNJIMVPAFCPR-UHFFFAOYSA-N > C11H14O4 > 210.229 > 210.089208931 > 4 > 29 > -1.0033525993375656 > 22.006240898740636 > 1 > 3 > 0 > 1 > 5-(3,5-dihydroxyphenyl)pentanoic acid > 1.78 > 2.337569457 > -2.46 > 0 > -1 > 1 > -1 > 9.359064058783057 > 4.118382175200911 > -5.665058856205951 > 77.76 > 55.1304 > 5 > 1 > 7.26e-01 g/l > 5-(3,5-dihydroxyphenyl)pentanoic acid > 0 $$$$