Mol:FL4DCBNC0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 40 44 0 0 0 0 0 0 0 0999 V2000 3.5863 0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -0.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 2.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 2.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -0.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -2.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 1.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 1.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 1.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 0.2610 0.0000 C 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 6 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 20 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 9 1 0 0 0 0 8 26 1 6 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 25 27 1 1 0 0 0 S SKP 8 ID FL4DCBNC0002 KNApSAcK_ID C00014404 NAME Rel-5-Hydroxy-7,4'-dimethoxy-3''S-(2,4,5-trimethoxy-Estyryl)tetrahydrofuro[4''R,5''R:2,3]flavanonol CAS_RN 412956-25-3 FORMULA C30H30O10 EXACTMASS 550.18389718 AVERAGEMASS 550.5532000000001 SMILES c(C(C3(O)4)(C(C=Cc(c5)c(cc(c(OC)5)OC)OC)CO4)Oc(c2C(=O)3)cc(cc2O)OC)(c1)ccc(c1)OC M END
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