Mol:FLIA1CGS0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.4830 1.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 0.8677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2407 0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7421 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2224 0.5989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6106 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 0.7766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9739 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 -0.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -1.8074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1568 -1.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9848 -1.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6464 -0.9350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1721 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -1.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0453 -2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -1.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -1.8949 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 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 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 1 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 26 1 0 0 0 0 24 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 0 0 0 0 39 40 1 0 0 0 0 17 41 1 0 0 0 0 41 42 1 0 0 0 0 33 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 43 44 M SBL 4 1 47 M SMT 4 CH2OH M SVB 4 47 -4.6995 0.7612 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 37 38 M SBL 3 1 41 M SMT 3 CH2OH M SVB 3 41 -2.3895 1.5037 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 OCH3 M SVB 2 45 4.5696 0.0701 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 4.2123 -1.0912 S SKP 8 ID FLIA1CGS0005 KNApSAcK_ID C00010092 NAME Cladrin 7-O-laminaribioside CAS_RN - FORMULA C29H34O15 EXACTMASS 622.189770418 AVERAGEMASS 622.5712599999999 SMILES [C@H](O[C@H]([C@@H]2O)[C@@H](O)C(CO)O[C@H]2Oc(c3)ccc(C4=O)c3OC=C4c(c5)ccc(c(OC)5)OC)(O1)[C@H]([C@H]([C@H](C1CO)O)O)O M END
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