Mol:FL7ARXGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 49 0 0 0 0 0 0 0 0999 V2000 -1.3533 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -0.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 1.7074 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.8374 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 0.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 3.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 3.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 2.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 1.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -2.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -2.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -3.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -2.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 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 5 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 12 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 9 20 1 0 0 0 0 1 21 1 0 0 0 0 11 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 21 1 0 0 0 0 30 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 22 37 1 0 0 0 0 S SKP 8 ID FL7ARXGL0004 KNApSAcK_ID C00011187 NAME Malvidin 3-glucoside-4-vinylphenol CAS_RN 388089-39-2 FORMULA C31H29O13 EXACTMASS 609.160816014 AVERAGEMASS 609.55416 SMILES OCC(O1)C(C(O)C(C1Oc(c54)c(c(c6)cc(OC)c(O)c(OC)6)[o+1]c(c52)cc(O)cc2OC(=C4)c(c3)ccc(c3)O)O)O M END