HMDB0000913 RDKit 3D Vanillactic acid 27 27 0 0 0 0 0 0 0 0999 V2000 -3.2290 -1.9796 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.5776 -0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 0.2063 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.3692 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 0.4187 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -0.1591 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 -0.4944 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.7057 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 -1.0094 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -0.3702 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -2.1916 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 1.7813 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 2.3880 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 1.5766 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 2.1487 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -2.4670 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -2.3998 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -2.2451 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -1.4301 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -1.0848 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 0.6278 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -1.2150 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.2995 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -2.2139 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 2.4309 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 3.4787 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 3.1445 0.0653 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 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 5 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 3 1 0 1 16 1 0 1 17 1 0 1 18 1 0 4 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 8 23 1 0 11 24 1 0 12 25 1 0 13 26 1 0 15 27 1 0 M END