Mol:PR100890
From Metabolomics.JP
ISISHOST03240423022D 1 1.00000 0.00000 474 34 36 0 1 0 999 V2000 2.4793 1.3172 0.0000 C 0 0 2 0 0 0 0 0 0 1.8966 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 3.1483 1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 2.7345 0.5310 0.0000 C 0 0 2 0 0 0 0 0 0 1.6931 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 1.1759 0.3138 0.0000 C 0 0 1 0 0 0 0 0 0 3.8172 1.3172 0.0000 C 0 0 1 0 0 0 0 0 0 3.5621 0.5310 0.0000 C 0 0 1 0 0 0 0 0 0 2.2517 -0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 1.0828 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0.4552 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 1.1759 -0.5138 0.0000 C 0 0 1 0 0 0 0 0 0 4.6034 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 4.0448 -0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2621 0.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0.4552 -0.9310 0.0000 C 0 0 2 0 0 0 0 0 0 1.8966 -0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 5.2138 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9793 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2621 -0.5138 0.0000 C 0 0 2 0 0 0 0 0 0 0.4552 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6965 0.3103 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9793 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4138 -0.1069 0.0000 C 0 0 1 0 0 0 0 0 0 -3.1379 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4138 -0.9345 0.0000 C 0 0 1 0 0 0 0 0 0 -3.8552 -0.1069 0.0000 C 0 0 1 0 0 0 0 0 0 -3.1379 -1.3517 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6965 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8552 -0.9345 0.0000 C 0 0 1 0 0 0 0 0 0 -4.5586 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1379 -2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5586 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1966 -0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 1 0 0 6 2 1 6 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 7 13 1 6 0 0 8 14 1 1 0 0 11 15 1 0 0 0 12 16 1 0 0 0 12 17 1 6 0 0 13 18 1 0 0 0 15 19 1 1 0 0 15 20 1 0 0 0 16 21 1 1 0 0 19 22 1 0 0 0 20 23 1 6 0 0 24 22 1 6 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 29 1 6 0 0 27 30 1 0 0 0 27 31 1 1 0 0 28 32 1 1 0 0 30 33 1 1 0 0 31 34 1 0 0 0 7 8 1 0 0 0 16 20 1 0 0 0 28 30 1 0 0 0 S SKP 7 CAS_RN 512-69-6 NAME D-(+)-Raffinose ID PR100890 FORMULA C18H32O16 EXACTMASS 504.169034976 AVERAGEMASS 504.43708000000004 SMILES OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 M END