Mol:FL3FAADS0045
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 4.0997 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 0.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 1.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -2.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 0.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -2.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -1.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -1.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -1.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -0.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -0.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 1.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 2.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 9 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 1 0 0 0 0 20 35 1 0 0 0 0 39 43 1 0 0 0 0 S SKP 8 ID FL3FAADS0045 KNApSAcK_ID C00014078 NAME Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside;6'''-Feruloylsaponarin CAS_RN 212271-12-0 FORMULA C37H38O18 EXACTMASS 770.205814412 AVERAGEMASS 770.6868199999999 SMILES COc(c(O)6)cc(cc6)C=CC(OCC(C(O)1)OC(Oc(c(C(C(O)5)OC(C(C(O)5)O)CO)2)cc(O3)c(C(C=C3c(c4)ccc(O)c4)=O)c(O)2)C(O)C(O)1)=O M END
</pre>