Mol:FL7AAAGO0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -2.2806 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 1.4851 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.5007 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -0.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -2.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -1.5619 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 3 4 1 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 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 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 20 8 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 21 1 1 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 20 1 0 0 0 0 S SKP 8 ID FL7AAAGS0003 KNApSAcK_ID C00006631 NAME Pelargonidin 3-rhamnoside CAS_RN 56190-03-5 FORMULA C21H21O9 EXACTMASS 417.11855727 AVERAGEMASS 417.38604 SMILES c(c4)(ccc(O)c4)c(c(OC(O3)C(O)C(O)C(O)C(C)3)1)[o+1]c(c2)c(c(cc(O)2)O)c1 M END