Mol:PR100975
From Metabolomics.JP
ACD/Labs08270911522D 54 59 0 0 1 0 0 0 0 0 1 V2000 17.8465 -13.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5168 -13.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5328 -11.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8733 -11.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8893 -10.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5596 -10.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2840 -11.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9161 -9.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5435 -11.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9266 -14.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0601 -9.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7611 -10.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7307 -9.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 -12.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1024 -11.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8034 -12.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6238 -12.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8337 -13.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0905 -10.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6884 -8.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5945 -8.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2430 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2430 -7.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0911 -5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0911 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9393 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9393 -7.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5467 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5467 -7.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3948 -5.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3948 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6984 -5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6984 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8503 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8503 -3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0021 -5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0021 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1539 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1539 -6.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0910 -9.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7875 -5.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3947 -9.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3939 -14.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0442 -16.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0404 -17.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8942 -15.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8866 -18.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7405 -16.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7367 -17.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5906 -15.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5830 -18.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8828 -19.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1903 -18.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7875 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 1 0 0 0 6 8 1 6 0 0 0 4 9 1 1 0 0 0 2 10 1 6 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 14 18 1 1 0 0 0 12 19 1 1 0 0 0 11 20 1 6 0 0 0 13 21 1 1 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 0 0 0 0 27 25 2 0 0 0 0 27 26 1 0 0 0 0 29 28 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 22 2 0 0 0 0 33 32 1 0 0 0 0 34 32 2 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 37 36 2 0 0 0 0 28 32 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 31 42 2 0 0 0 0 21 29 1 0 0 0 0 7 17 1 0 0 0 0 1 43 1 6 0 0 0 45 44 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 49 48 1 0 0 0 0 48 50 1 1 0 0 0 49 51 1 1 0 0 0 47 52 1 6 0 0 0 45 53 1 1 0 0 0 46 10 1 6 0 0 0 41 54 1 0 0 0 0 S SKP 7 CAS_RN NAME 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside ID PR100975 FORMULA C34H42O20 EXACTMASS 770.226943784 AVERAGEMASS 770.6852799999999 SMILES O(C(OCC(C(O)6)OC(C(O)C(O)6)OC(C(=O)3)=C(c(c5)cc(c(c5)O)O)Oc(c4)c3c(O)cc(OC)4)1)C(C)C(O)C(OC(C2O)OC(C)C(C2O)O)C1O M END
