Mol:FL4DRNNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -0.6586 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -1.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -2.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -2.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 1.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 1.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 0.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 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 7 17 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 14 20 1 0 0 0 0 8 21 1 0 0 0 0 21 16 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 8 37 1 0 0 0 0 S SKP 8 ID FL4DRNNI0003 KNApSAcK_ID C00014397 NAME Sanggenol I CAS_RN 202526-54-3 FORMULA C30H34O7 EXACTMASS 506.230453442 AVERAGEMASS 506.58676 SMILES CC(CCC=C(C)C)=CCc(c21)c(O)cc(O)c(C(=O)C(O)(O4)C(c(c34)ccc(c3)O)(O2)CC=C(C)C)1 M END