Mol:FL5FCAGL0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 63 69 0 0 0 0 0 0 0 0999 V2000 -4.5651 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 -3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -4.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -2.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6395 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -4.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -3.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -2.9432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6547 -3.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0762 -3.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8066 -2.9432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2281 -3.1084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9126 -3.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -2.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -3.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -0.3034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2116 0.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0313 0.9615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5993 1.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4191 0.6588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8555 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 1.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 2.5242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0562 2.5242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4299 3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 3.8186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3088 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 3.1714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5887 2.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 2.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 3.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 4.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -3.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -4.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 19 15 1 0 0 0 0 4 3 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 31 30 1 1 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 1 0 0 0 35 30 1 1 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 32 38 1 0 0 0 0 19 31 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 46 1 0 0 0 0 46 52 1 6 0 0 0 47 53 1 6 0 0 0 53 54 1 0 0 0 0 51 54 1 6 0 0 0 47 48 1 0 0 0 0 49 55 1 1 0 0 0 51 56 1 0 0 0 0 47 57 1 0 0 0 0 38 39 1 0 0 0 0 24 58 1 0 0 0 0 58 59 1 0 0 0 0 35 60 1 0 0 0 0 60 61 1 0 0 0 0 1 62 1 0 0 0 0 62 63 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 60 61 M SBL 3 1 66 M SMT 3 CH2OH M SVB 3 66 -0.9397 1.1424 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 58 59 M SBL 2 1 64 M SMT 2 CH2OH M SVB 2 64 0.8587 -3.4375 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 62 63 M SBL 1 1 68 M SMT 1 OCH3 M SVB 1 68 -4.9224 -1.9833 S SKP 8 ID FL5FCAGL0010 KNApSAcK_ID C00005930 NAME Rhamnocitrin 3-glucoside-4'-(2''-dihydrophaseoylglucoside) CAS_RN 138505-45-0 FORMULA C43H52O20 EXACTMASS 888.305194104 AVERAGEMASS 888.8609799999999 SMILES O[C@]([C@@](C)67)([C@](C[C@@H](C7)O)(CO6)C)C=CC(=CC(OC([C@H]1Oc(c5)ccc(c5)C(=C2O[C@H](O4)C(C([C@H]([C@H]4CO)O)O)O)Oc(c3)c(c(O)cc3OC)C2=O)C([C@@H]([C@@H](O1)CO)O)O)=O)C M END