HMDB0031897 RDKit 3D Phaseolic acid 40 39 0 0 0 0 0 0 0 0999 V2000 6.0124 0.6367 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 1.6568 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.9361 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 1.4531 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 2.4841 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 0.1031 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 -0.4965 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -1.8641 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -2.4208 -1.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -1.8097 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.9096 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 -0.8360 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -0.3563 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 0.0429 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 0.0617 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 0.8905 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 0.8140 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 1.5754 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 3.3468 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -0.5547 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 0.2070 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -0.5221 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 0.1874 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -2.5433 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -3.1352 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -1.5779 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -2.8347 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 0.1350 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -1.1484 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -1.8695 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 0.5767 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -0.4976 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.0316 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 0.5018 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 -0.9852 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.5408 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 1.9545 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 -0.2572 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 1.2142 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3237 2.2687 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 3 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 M END