HMDB0304055 RDKit 3D 2-(alpha-hydroxyethyl)thiamine diphosphate 49 50 0 0 0 0 0 0 0 0999 V2000 -6.5788 -1.4356 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -0.5329 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 0.3689 0.7132 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 1.0761 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.9662 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.6075 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 0.8818 0.6484 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4566 -0.3159 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -1.3718 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -2.5083 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -0.9434 2.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -0.5062 1.0657 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.9618 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.6124 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.8943 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.4517 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -1.1599 0.1497 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3891 -2.5659 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -1.1559 -1.6688 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4913 -0.1883 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 -0.7098 -0.6650 P 0 0 0 0 0 5 0 0 0 0 0 0 8.0151 -2.1391 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9565 -0.7312 -2.2021 O 0 0 0 0 0 1 0 0 0 0 0 0 9.0257 0.2860 -0.6833 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3320 1.5424 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 2.8196 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 0.0193 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -0.1243 -1.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -0.6378 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 -2.3142 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4832 -0.9507 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -1.8640 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 1.8277 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 2.6656 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.7189 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -1.9314 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -2.8528 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -3.3907 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -2.3908 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.4923 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 2.6631 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 1.4243 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 1.2140 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 1.0411 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 3.0974 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 2.6118 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 3.6099 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.9702 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 0.7249 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 21 24 1 0 13 25 2 0 25 26 1 0 5 27 1 0 27 28 1 0 27 29 2 0 29 2 1 0 25 7 1 0 1 30 1 0 1 31 1 0 1 32 1 0 4 33 1 0 6 34 1 0 6 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 10 39 1 0 11 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 26 45 1 0 26 46 1 0 26 47 1 0 28 48 1 0 28 49 1 0 M CHG 4 7 1 19 -1 23 -1 24 -1 M END