HMDB0037973 RDKit 3D Cyanidin 3,3',5-triglucoside 95100 0 0 0 0 0 0 0 0999 V2000 8.8360 -3.8581 2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -3.0125 2.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -2.7048 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 -1.8613 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 -1.4521 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 -0.0616 0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 0.6662 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 0.1463 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 0.9145 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 0.2175 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 -1.1198 0.0258 O 0 0 0 0 0 3 0 0 0 0 0 0 -0.3187 -1.8941 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -3.2790 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -4.0514 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -5.4417 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -3.5033 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -2.1322 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -1.5019 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -2.0379 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -1.5814 -1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1685 -1.6605 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5537 -2.3158 -2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 -1.5859 -3.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7723 -2.4785 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3429 -3.7936 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 -1.8834 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0543 -0.6441 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 -1.6008 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -2.3730 1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.3223 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.0523 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.8625 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 2.2132 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 3.0425 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 3.8412 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 4.9318 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 6.0983 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 6.4204 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 5.3933 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 6.8124 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 4.9218 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 5.9596 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 3.8548 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 4.3898 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 2.2590 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 2.8560 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 2.0524 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 2.6322 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -1.8470 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 -3.1642 -1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8073 -1.3956 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6401 -1.6204 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 -2.0933 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2606 -3.0815 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -4.5834 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -3.5083 3.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -2.0241 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -3.6837 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -1.9886 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -0.9164 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -3.7624 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -6.0015 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -4.1562 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 -3.1267 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5844 -0.6190 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 -3.3534 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6557 -2.4015 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -1.0513 -3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8899 -2.4708 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0472 -4.4578 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7621 -2.4791 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0524 -0.4024 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 -0.5616 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 -3.0453 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.4978 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 2.4189 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 4.7030 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 6.9876 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 5.8078 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 5.7832 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 5.2278 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 7.2206 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 4.4774 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 6.3618 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 3.1310 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 3.8008 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 2.9036 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 3.9375 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 3.6275 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 -1.2393 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -3.3735 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -0.2867 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 -1.1594 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 -1.3460 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4868 -3.0724 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 17 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 9 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 5 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 3 1 0 47 7 1 0 32 10 1 0 43 34 1 0 30 12 1 0 28 19 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 5 59 1 0 8 60 1 0 13 61 1 0 15 62 1 0 16 63 1 0 19 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 24 69 1 0 25 70 1 0 26 71 1 0 27 72 1 0 28 73 1 0 29 74 1 0 31 75 1 0 34 76 1 0 36 77 1 0 37 78 1 0 37 79 1 0 38 80 1 0 39 81 1 0 40 82 1 0 41 83 1 0 42 84 1 0 43 85 1 0 44 86 1 0 45 87 1 0 46 88 1 0 48 89 1 0 49 90 1 0 50 91 1 0 51 92 1 0 52 93 1 0 53 94 1 0 54 95 1 0 M CHG 1 11 1 M END