Mol:FL7ARXGL0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 40 0 0 0 0 0 0 0 0999 V2000 -2.4659 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 1.5787 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0579 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 1.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -2.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -2.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 -2.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -1.8954 0.0000 O 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 3 4 1 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 4 7 2 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 2 0 0 0 0 9 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 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 7 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 8 25 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 26 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 25 1 0 0 0 0 S SKP 8 ID FL7ARXGL0007 KNApSAcK_ID C00014871 NAME 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside CAS_RN 680227-23-0 FORMULA C24H21O12 EXACTMASS 501.103301136 AVERAGEMASS 501.41634 SMILES C(O3)(=Cc(c24)c(OC(O5)C(O)C(C(O)C(CO)5)O)c([o+1]c2cc(O)cc34)c(c1)ccc(c1)O)C(O)=O M END