Mol:FLIFHXNF0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 34 0 0 0 0 0 0 0 0999 V2000 -1.5334 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -1.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -2.3527 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 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 9 17 1 0 0 0 0 7 18 2 0 0 0 0 16 19 1 0 0 0 0 19 17 1 0 0 0 0 14 20 1 0 0 0 0 8 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 1 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 33 M SMT 1 OCH3 M SBV 1 33 -5.9273 3.4978 S SKP 8 ID FLIFHXNF0012 KNApSAcK_ID C00009981 NAME Volubinol CAS_RN 93290-65-4 FORMULA C22H22O8 EXACTMASS 414.13146768 AVERAGEMASS 414.40528000000006 SMILES C(O2)C(O5)C(O)(C(=O)c(c53)ccc(O4)c(CC4C(CO)C)3)c(c21)cc(OC)c(O)c1 M END