Mrv2104 06072104282D 11 11 0 0 0 0 999 V2000 1.6500 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > PHUB001048 > phytohub > OC(=O)CC1=CC(O)=CC=C1 > InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) > FVMDYYGIDFPZAX-UHFFFAOYSA-N > C8H8O3 > 152.149 > 152.047344118 > 3 > 19 > -1.002372965327555 > 14.772707021097805 > 1 > 2 > 0 > 0 > 2-(3-hydroxyphenyl)acetic acid > 0.93 > 1.3074287836666667 > -1.34 > 0 > -1 > 1 > -1 > 9.470982050154852 > 3.9988857987295043 > -5.965684195856605 > 57.53 > 39.3465 > 2 > 1 > 6.98e+00 g/l > 3-hydroxyphenylacetic acid > 0 $$$$