Mol:FL7AAIGL0031
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 57 62 0 0 0 0 0 0 0 0999 V2000 -0.9484 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 1.5334 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.4645 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 2.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0582 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -0.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 0.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 3.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -1.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 -1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -2.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 -0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -0.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -1.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -2.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -2.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -2.2869 0.0000 O 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 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 2 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 3 1 0 0 0 0 9 11 1 0 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 14 17 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 25 1 0 0 0 0 20 26 1 0 0 0 0 25 31 1 0 0 0 0 30 32 1 0 0 0 0 29 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 1 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 36 1 0 0 0 0 19 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 35 47 1 0 0 0 0 47 48 2 0 0 0 0 47 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 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 51 1 0 0 0 0 54 57 1 0 0 0 0 S SKP 8 ID FL7AAIGL0031 KNApSAcK_ID C00011081 NAME Malvidin 3-O-(6-O-(Z)-p-coumalonyl-beta-glucopyranoside)-5-O-beta-glucopyranoside CAS_RN - FORMULA C38H41O19 EXACTMASS 801.22420413 AVERAGEMASS 801.72074 SMILES C(=Cc(c6)ccc(O)c6)C(=O)OCC(O1)C(O)C(C(O)C1Oc(c(c(c5)cc(OC)c(c(OC)5)O)2)cc(c3OC(O4)C(O)C(C(O)C4CO)O)c(cc(c3)O)[o+1]2)O M END
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