Mol:FL7AAAGL0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 53 58 0 0 0 0 0 0 0 0999 V2000 -3.0494 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 2.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 2.3823 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2681 2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 3.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 0.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 -0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -0.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -3.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -2.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 -2.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -2.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -2.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -2.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -1.9990 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 4 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 5 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 22 20 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 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 37 41 1 0 0 0 0 31 35 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 51 41 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 52 53 M SBL 1 1 57 M SMT 1 ^CH2OH M SBV 1 57 -7.5483 5.6735 S SKP 8 ID FL7AAAGL0008 KNApSAcK_ID C00006642 NAME Pelargonidin 3-gentiotrioside CAS_RN - FORMULA C33H41O20 EXACTMASS 757.219118752 AVERAGEMASS 757.6666399999999 SMILES C(C(O)1)(C(C(OC1OCC(C6O)OC(C(C6O)O)OCC(C5O)OC(C(C(O)5)O)Oc(c3c(c4)ccc(c4)O)cc(c([o+1]3)2)c(cc(O)c2)O)CO)O)O M END