HMDB0301870 RDKit 3D Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 112118 0 0 0 0 0 0 0 0999 V2000 6.3654 -0.1060 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 0.3331 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 1.7155 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.2474 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 3.6158 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 4.0785 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 5.3724 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 6.2630 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 7.5767 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 5.8517 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 6.6769 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 4.5222 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -0.5954 1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -1.9042 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -2.2554 2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -2.5667 3.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -3.5457 2.7339 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6282 -3.2799 2.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -4.4044 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -5.8665 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -6.0775 3.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -4.1815 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -2.9448 0.9722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7674 -2.7802 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -3.1536 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.4590 -0.9616 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0560 -2.5302 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -1.4979 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -1.4310 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -2.4266 -1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 -2.0660 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 -2.9596 -3.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -4.2592 -3.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -5.1955 -4.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -4.6417 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -3.7076 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 -0.3784 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 0.6144 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 1.6627 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 2.7245 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 3.7751 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 3.9780 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6595 5.2006 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 6.2525 0.5124 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0765 7.5037 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0344 7.3316 -1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4134 6.0175 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3152 5.8749 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 4.7690 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6827 4.4203 2.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 3.6093 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 2.6617 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.7472 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 1.6891 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 1.7095 2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 0.6243 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -0.4368 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.4386 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -2.9541 -2.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -4.0218 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -4.6218 -3.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -5.7149 -4.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -5.1508 -1.6096 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8050 -5.9429 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -4.6568 -0.2067 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6404 -4.6533 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 2.3593 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 1.5973 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 3.3860 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 5.7486 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 8.2288 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 7.6403 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 4.2452 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 -1.9973 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 -1.5009 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -3.5232 4.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 -4.1395 3.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2633 -3.2775 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -4.2757 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -6.1410 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -6.4585 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -6.8528 3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -3.2722 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 -3.3047 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -1.3515 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -1.0489 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -2.6896 -4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -5.3355 -5.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -5.6526 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -4.0488 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.5897 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 3.2149 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 6.3621 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 8.3938 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 7.7008 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8092 6.4914 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 6.8639 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2545 6.0485 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8596 5.0064 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1564 4.0884 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5417 3.2045 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1257 2.1505 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 3.5487 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 2.4793 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -3.7324 -2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -3.8511 -4.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -5.0309 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -6.5711 -3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -5.8166 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -6.7612 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -5.1069 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -4.2203 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 29 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 40 53 2 0 53 54 1 0 54 55 1 0 54 56 2 0 56 57 1 0 57 58 2 0 26 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 12 5 1 0 23 14 1 0 65 25 1 0 57 28 1 0 36 30 1 0 56 38 1 0 51 42 1 0 3 67 1 0 4 68 1 0 6 69 1 0 7 70 1 0 9 71 1 0 11 72 1 0 12 73 1 0 14 74 1 0 15 75 1 0 16 76 1 0 17 77 1 1 18 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 23 83 1 6 25 84 1 0 26 85 1 6 31 86 1 0 32 87 1 0 34 88 1 0 35 89 1 0 36 90 1 0 39 91 1 0 42 92 1 6 44 93 1 1 45 94 1 0 45 95 1 0 46 96 1 0 47 97 1 1 48 98 1 0 49 99 1 0 50100 1 0 51101 1 0 52102 1 0 53103 1 0 55104 1 0 60105 1 0 61106 1 0 61107 1 0 62108 1 0 63109 1 1 64110 1 0 65111 1 1 66112 1 0 M END