Mrv2104 06072104352D 11 11 0 0 0 0 999 V2000 5.3834 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 -2.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -2.7993 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 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > PHUB001998 > phytohub > COC1=CC=C(C=O)C=C1O > InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 > JVTZFYYHCGSXJV-UHFFFAOYSA-N > C8H8O3 > 152.149 > 152.047344118 > 3 > 19 > -0.004034138643805192 > 14.850299092982716 > 1 > 1 > 0 > 0 > 3-hydroxy-4-methoxybenzaldehyde > 1.36 > 1.224511573333333 > -1.47 > 0 > 0 > 1 > 0 > 9.392493632458516 > -4.900996361335673 > 46.53 > 41.0861 > 2 > 1 > 5.13e+00 g/l > isovanillin > 0 $$$$