Mol:FLIJ1ANR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.8465 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -0.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8224 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -2.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 0.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -1.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 0.4584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5601 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5667 1.3302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5667 0.7490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6307 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -2.8724 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 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 10 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 7 18 2 0 0 0 0 19 16 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 1 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 37 M SMT 1 OCH3 M SVB 1 37 3.3613 -2.0787 S SKP 8 ID FLIJ1ANR0001 KNApSAcK_ID C00009797 NAME 4-O-alpha-Cadinylangolensin CAS_RN 75917-91-8 FORMULA C31H40O4 EXACTMASS 476.29265976799996 AVERAGEMASS 476.6469 SMILES [C@@](C)(C2)(Oc(c3)ccc(C(C(c(c4)ccc(OC)c4)C)=O)c(O)3)C(C(C(C2)C(C)C)1)CCC(C)=C1 M END