Mol:FLIHBANP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.4483 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 0.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 1.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 1.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -0.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.0258 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 2 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 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 1 2 1 0 0 0 0 9 17 2 0 0 0 0 7 18 1 0 0 0 0 1 19 1 0 0 0 0 20 2 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 19 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 -5.6550 4.9496 S SKP 8 ID FLIHBANP0001 KNApSAcK_ID C00009792 NAME Scandenin CAS_RN 5084-00-4 FORMULA C26H26O6 EXACTMASS 434.172938564 AVERAGEMASS 434.48103999999995 SMILES c(c1)(ccc(C(C4=O)=C(O)c(c(O4)3)c(OC)c(CC=C(C)C)c(c23)OC(C=C2)(C)C)c1)O M END