Mol:FL3FACCS0058
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 3.8267 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 0.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -1.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -1.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 1.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 1.8361 0.0000 O 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 9 1 0 0 0 0 31 24 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 39 44 1 0 0 0 0 32 28 1 0 0 0 0 S SKP 8 ID FL3FACCS0058 KNApSAcK_ID C00014100 NAME Isoorientin 6''-O-caffeate CAS_RN 172377-88-7 FORMULA C30H26O14 EXACTMASS 610.13225554 AVERAGEMASS 610.51904 SMILES c(c5)c(cc(O)c(O)5)C(=C4)Oc(c3)c(C(=O)4)c(c(c3O)C(C1O)OC(COC(=O)C=Cc(c2)ccc(O)c2O)C(C1O)O)O M END