Mol:PR100702
From Metabolomics.JP
ISISHOST03240423142D 1 1.00000 0.00000 5297 34 36 0 1 0 999 V2000 -0.4379 -0.2690 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4379 0.4793 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1931 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0.2103 -0.6448 0.0000 C 0 0 1 0 0 0 0 0 0 0.2103 0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0897 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8345 -1.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0.8586 -0.2690 0.0000 C 0 0 2 0 0 0 0 0 0 0.2034 -1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0.8586 0.4793 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7379 0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4862 -0.6655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8345 -1.7897 0.0000 C 0 0 1 0 0 0 0 0 0 1.5035 -0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 1.5035 0.8586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1345 -1.0414 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4862 -2.1655 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1931 -2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 2.1517 1.2310 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1345 -1.7897 0.0000 C 0 0 2 0 0 0 0 0 0 -3.7862 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4931 -2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 2.1517 1.9793 0.0000 C 0 0 2 0 0 0 0 0 0 2.8034 0.8552 0.0000 C 0 0 1 0 0 0 0 0 0 -3.7862 -2.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4345 -1.0345 0.0000 O 0 0 0 0 0 0 0 0 0 2.8034 2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 1.5035 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 3.4517 1.2310 0.0000 C 0 0 2 0 0 0 0 0 0 2.7931 0.1069 0.0000 O 0 0 0 0 0 0 0 0 0 3.4517 1.9793 0.0000 C 0 0 2 0 0 0 0 0 0 0.8517 1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 4.0931 0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 4.0931 2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 7 3 1 1 0 0 4 8 1 0 0 0 4 9 1 1 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 7 13 1 0 0 0 8 14 1 6 0 0 10 15 1 1 0 0 12 16 1 0 0 0 13 17 1 0 0 0 13 18 1 6 0 0 19 15 1 6 0 0 16 20 1 0 0 0 16 21 1 1 0 0 17 22 1 1 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 25 1 6 0 0 21 26 1 0 0 0 23 27 1 0 0 0 23 28 1 1 0 0 24 29 1 0 0 0 24 30 1 1 0 0 27 31 1 0 0 0 28 32 1 0 0 0 29 33 1 6 0 0 31 34 1 1 0 0 8 10 1 0 0 0 17 20 1 0 0 0 29 31 1 0 0 0 S SKP 7 CAS_RN 33404-34-1 NAME D-(+)-Cellotriose ID PR100702 FORMULA C18H32O16 EXACTMASS 504.169034976 AVERAGEMASS 504.43708000000004 SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)3)[C@H](O)[C@@H](O)[C@@H](O3)O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@H](O)O2 M END