HMDB0041788 RDKit 3D Vanillic acid 4-O-sulfate 24 24 0 0 0 0 0 0 0 0999 V2000 0.0176 3.0495 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 1.8240 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 0.6345 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.6300 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -0.5634 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -0.5586 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 0.5329 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.7733 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.7532 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -1.7419 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.5628 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -0.5611 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -0.6260 0.3709 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0569 0.3077 1.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -1.9894 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -0.1367 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 3.8806 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 3.1379 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 3.1468 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 1.5835 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 -2.4932 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -2.7168 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -2.6940 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 -0.5571 0.1092 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 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 16 24 1 0 M END