HMDB0033599 RDKit 3D Vignatic acid A 79 81 0 0 0 0 0 0 0 0999 V2000 6.7683 0.1116 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 0.9127 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 0.3897 2.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 0.7188 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 1.2053 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 2.5430 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 0.9180 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.8272 -1.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.3582 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -0.8242 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -1.0742 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -2.0755 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.3972 1.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.4972 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 1.9022 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 2.9503 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 3.7018 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 4.6721 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 4.8939 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 4.1546 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 3.2152 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 0.5810 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 1.0282 2.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 0.3259 1.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -0.7362 1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 -1.5714 3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -1.4707 3.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 -2.5735 3.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 -1.5844 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -2.0169 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -1.5275 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -1.7999 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -2.5577 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -3.0607 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -2.7917 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -2.8258 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -2.0307 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -1.6490 -2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 -2.9819 -3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -0.8389 -3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -0.6921 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9626 0.8227 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -0.2751 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 1.9475 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.2599 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 1.2598 3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 -0.1322 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 -0.2945 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 1.4533 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 0.6732 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 2.7226 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -1.1016 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -0.0096 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -0.5285 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 0.3343 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 2.0157 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 1.8810 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 3.5891 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 5.2779 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 5.6464 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 4.3457 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.6500 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 1.1925 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 -0.3198 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -3.5260 3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 -1.0459 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 -2.4349 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 -0.8982 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -1.3259 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -3.7223 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -3.3474 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.6922 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -1.0966 -3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -3.8476 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -3.0163 -4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -3.0686 -4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -1.1322 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -1.0852 -4.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.2380 -3.2717 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 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 25 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 37 10 1 0 21 16 1 0 35 30 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 6 51 1 0 9 52 1 0 10 53 1 0 13 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 17 58 1 0 18 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 24 63 1 0 25 64 1 0 28 65 1 0 29 66 1 0 29 67 1 0 31 68 1 0 32 69 1 0 34 70 1 0 35 71 1 0 37 72 1 0 38 73 1 0 39 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 M END