HMDB0240571 RDKit 3D Valine betaine 29 28 0 0 0 0 0 0 0 0999 V2000 2.0745 0.2652 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.1910 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -1.1035 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 0.5092 0.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1726 1.9345 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 2.1913 -0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 2.9787 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -0.3170 -0.0736 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.0622 -1.6282 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 0.3049 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -0.5581 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.8533 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -0.7825 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 0.7295 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.0030 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -0.9448 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.9284 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -1.3102 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 0.5568 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 3.6300 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -1.4697 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -2.0118 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -2.3494 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 0.6119 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -0.4062 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 1.1436 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -1.3943 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.9725 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 0.2740 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 19 1 1 7 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M CHG 1 8 1 M END