Mol:PR100957
From Metabolomics.JP
ACD/Labs04270909532D 53 58 0 0 1 0 0 0 0 0 1 V2000 12.4475 -10.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 -9.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4475 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6149 -9.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6149 -10.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2008 -10.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1128 -9.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -9.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -10.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -10.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -10.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -9.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -8.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -10.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -10.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -9.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -8.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 -8.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8444 -9.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6771 -8.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6771 -7.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8444 -7.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 -7.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -11.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -11.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -8.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4475 -11.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6354 -7.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4087 -5.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4087 -6.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2413 -6.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0740 -6.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0740 -5.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2413 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9066 -4.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2413 -7.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9066 -6.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2413 -3.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1128 -10.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4475 -8.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3696 -7.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -4.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2140 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2140 -6.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -6.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5487 -6.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5487 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0466 -6.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3813 -3.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2706 -4.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7161 -4.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4087 -4.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 8 1 6 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 15 25 2 0 0 0 0 11 26 1 0 0 0 0 9 27 1 0 0 0 0 1 28 1 1 0 0 0 22 29 1 0 0 0 0 7 16 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 34 36 1 6 0 0 0 32 37 1 6 0 0 0 33 38 1 1 0 0 0 35 39 1 6 0 0 0 2 40 1 6 0 0 0 4 41 1 6 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 43 1 0 0 0 0 45 49 1 1 0 0 0 43 50 1 6 0 0 0 44 51 1 1 0 0 0 48 52 1 1 0 0 0 42 46 1 6 0 0 0 30 53 1 6 0 0 0 51 30 1 0 0 0 0 7 6 1 6 0 0 0 S SKP 7 CAS_RN 83170-31-4 NAME Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside ID PR100957 FORMULA C33H40O19 EXACTMASS 740.216379098 AVERAGEMASS 740.6593 SMILES C(C(COC(C5O)OC(C(C5OC([H])(O6)C(C(C(C(C)6)O)O)O)O)C)1)(C(O)C(C(OC(=C(c(c4)ccc(O)c4)3)C(=O)c(c2O3)c(cc(c2)O)O)O1)O)O M END