Mol:FL1CE9NC0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -2.1776 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 -1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6553 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 6 4 2 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 S SKP 8 ID FL1CE9NC0001 KNApSAcK_ID C00014583 NAME Didymocalyxin B CAS_RN 252238-41-8 FORMULA C28H22O7 EXACTMASS 470.136553058 AVERAGEMASS 470.47008000000005 SMILES c(c4)ccc(c4)C=CC(=O)c(c3O)c(c(c(c3OC)OC)1)oc(=O)c1=C(C=Cc(c2)cccc2)O M END