HMDB0258200 RDKit 3D Secalonic acid A 76 81 0 0 0 0 0 0 0 0999 V2000 -6.8682 2.6344 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 1.9945 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5126 0.7351 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4860 0.1722 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 0.0664 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 0.9806 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 0.8314 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 1.8619 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.6244 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.4655 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 0.3001 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 0.0339 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.0878 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.0609 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 0.3283 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 0.4468 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 0.7095 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.5073 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 0.7768 -2.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.4098 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 0.5774 -2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 1.3017 -3.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5314 -0.0965 -2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -0.7686 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 -2.0752 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 -1.0316 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -2.1120 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 0.1621 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 1.3626 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 1.8304 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 1.9915 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 3.1266 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -0.0664 1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -0.5209 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -1.7258 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -0.3130 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -1.3175 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.5415 1.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 -1.1507 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 -2.2087 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 -2.9777 1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 -2.3166 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 -1.4236 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0182 -1.1220 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 -0.1797 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 -0.0719 -2.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 3.6909 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8031 2.0975 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9545 2.6601 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 2.7712 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 2.3950 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.0688 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -0.3006 2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 0.8157 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.0523 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -0.8374 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 0.6234 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 -0.1935 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 -2.8009 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5951 -1.8047 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 -2.4667 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 -1.2462 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.4726 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 3.5222 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 3.8796 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 2.8634 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -1.9042 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -2.5830 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3060 -2.2657 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 -3.4032 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 -2.0412 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3401 -0.2999 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2545 -0.9507 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6217 -2.0195 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 0.6989 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 0.4046 -3.0038 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 28 33 1 0 10 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 39 5 1 0 45 5 1 0 36 7 1 0 16 11 1 0 28 20 1 0 33 14 1 0 1 47 1 0 1 48 1 0 1 49 1 0 8 50 1 0 9 51 1 0 12 52 1 0 13 53 1 0 17 54 1 0 19 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 27 63 1 0 32 64 1 0 32 65 1 0 32 66 1 0 35 67 1 0 38 68 1 0 42 69 1 0 42 70 1 0 43 71 1 0 44 72 1 0 44 73 1 0 44 74 1 0 45 75 1 0 46 76 1 0 M END