Mol:FL1CALNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 34 0 0 0 0 0 0 0 0999 V2000 1.9455 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.0803 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 5 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 31 M SMT 1 OCH3 M SBV 1 31 -8.9643 2.0468 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 33 M SMT 2 OCH3 M SBV 2 33 -7.9754 2.5264 S SKP 8 ID FL1CALNI0001 KNApSAcK_ID C00007139 NAME Kushenol D CAS_RN 99217-65-9 FORMULA C27H32O6 EXACTMASS 452.219888756 AVERAGEMASS 452.53938 SMILES c(c1)c(C=CC(=O)c(c2O)c(OC)cc(O)c(CC(C(C)=C)CC=C(C)C)2)c(OC)cc1O M END