HMDB0041748 RDKit 3D Isoferulic acid 3-sulfate 28 28 0 0 0 0 0 0 0 0999 V2000 -3.0576 -2.2136 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -1.0769 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.7021 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -1.4728 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.0779 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 0.0308 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.4784 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -0.1179 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 0.3784 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 1.4039 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 -0.3009 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 0.7663 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.4285 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 1.1320 -1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 2.3781 -0.3041 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.5168 3.7312 -0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 2.3076 1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 2.2026 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 -2.1921 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -2.2041 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -3.1707 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 -2.3540 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -1.6843 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.3800 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 -1.0122 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -0.4972 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 1.6647 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 1.7942 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 13 3 1 0 1 19 1 0 1 20 1 0 1 21 1 0 4 22 1 0 5 23 1 0 7 24 1 0 8 25 1 0 11 26 1 0 12 27 1 0 18 28 1 0 M END