Mol:FL5FABGI0023
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 65 70 0 0 0 0 0 0 0 0999 V2000 -0.9921 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 1.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -0.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -0.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -0.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 0.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 -2.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -2.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 -2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -1.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.8823 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 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 4 3 1 0 0 0 0 1 18 1 0 0 0 0 19 3 1 0 0 0 0 8 20 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 21 1 1 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 20 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 18 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 40 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 28 1 0 0 0 0 6 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 29 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 45 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 36 62 1 0 0 0 0 62 63 1 0 0 0 0 15 64 1 0 0 0 0 64 65 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 62 63 M SBL 1 1 67 M SMT 1 ^CH2OH M SBV 1 67 -6.9345 8.0036 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 64 65 M SBL 2 1 69 M SMT 2 OCH3 M SBV 2 69 -6.0547 7.6509 S SKP 8 ID FL5FABGI0023 KNApSAcK_ID C00006060 NAME Epimedokoreanoside I CAS_RN 130756-11-5 FORMULA C43H54O22 EXACTMASS 922.310673412 AVERAGEMASS 922.87566 SMILES C(C1O)(O)C(Oc(c6)c(CC=C(C)C)c(c(c(O)6)4)OC(c(c5)ccc(c5)OC)=C(C(=O)4)OC(O2)C(O)C(OC(O3)C(C(C(O)C(COC(C)=O)3)O)O)C(OC(C)=O)C2C)OC(C(O)1)CO M END
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