HMDB0032317 RDKit 3D Hexanal hexyl isoamyl acetal 55 54 0 0 0 0 0 0 0 0999 V2000 6.8185 0.6940 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 1.2364 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 0.7900 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -0.6922 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0411 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.4399 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -0.8522 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -0.3455 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -1.5929 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -2.4488 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 -3.7012 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 -3.4266 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -4.7611 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 0.3511 1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 1.6986 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 1.8767 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 3.3225 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 4.0592 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 4.0788 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 -0.3767 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 0.9139 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 1.2541 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 1.0462 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 2.3542 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 1.1741 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 1.2411 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.1631 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 -1.1331 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -2.1592 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -0.7597 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 0.6676 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -0.7467 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 0.2447 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -2.1282 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -1.2892 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.8248 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -2.7226 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -4.2708 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -4.3311 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -2.8642 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -2.8252 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -5.1408 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -4.6097 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -5.5064 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 2.1641 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 2.1198 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 1.4323 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 1.3438 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 3.3088 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 4.7887 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 4.6969 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 3.4169 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.8470 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 5.1716 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 3.8597 -0.3587 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 10 11 1 0 11 12 1 0 12 13 1 0 8 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 8 33 1 0 9 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 13 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 18 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 19 55 1 0 M END