HMDB0032550 RDKit 3D Valeraldehyde dibutyl acetal 43 42 0 0 0 0 0 0 0 0999 V2000 4.7842 -2.1185 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -1.7830 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.5397 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -0.1143 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.1558 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 0.5424 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 1.9332 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 2.9278 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 4.2927 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.6543 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 -0.3272 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -1.0115 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -1.9141 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -2.7184 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -3.5706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -3.2133 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -1.9529 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -1.5517 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.6527 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -1.6102 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 0.2669 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -0.7679 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 0.8328 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -0.8407 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 0.5353 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 1.8802 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 2.2632 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 2.6237 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 2.9978 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 5.0802 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 4.1585 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 5.7692 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 4.1765 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 4.3274 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -0.3519 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -1.6571 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 -2.5732 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -1.2423 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 -2.1139 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -3.4455 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -4.1092 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 -4.3218 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -2.9161 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 12 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 15 43 1 0 M END