Mol:Sennoside B
From Metabolomics.JP
Copyright: ARM project http://www.metabolomics.jp/ 64 71 0 0 0 0 0 0 0 0999 V2000 -1.4472 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 2.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -0.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -3.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -3.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -0.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -3.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 0.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 1.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 3.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 3.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 2.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 1.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -3.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -3.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -1.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -3.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -3.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 -3.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 8 11 1 0 11 38 2 0 38 12 1 0 12 13 2 0 13 9 1 0 7 14 1 0 10 15 2 0 13 16 1 0 7 17 1 1 14 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 14 1 0 21 33 1 0 33 23 2 0 23 24 1 0 24 25 2 0 25 22 1 0 18 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 19 1 0 24 35 1 0 20 30 2 0 29 31 1 0 14 32 1 1 33 34 1 0 35 36 2 0 35 37 1 0 38 39 1 0 39 40 1 0 39 41 2 0 42 43 1 1 43 44 1 1 45 44 1 1 45 46 1 0 46 47 1 0 47 42 1 0 47 48 1 0 48 49 1 0 42 50 1 0 43 51 1 0 45 52 1 0 44 53 1 0 52 6 1 0 54 55 1 1 55 56 1 1 57 56 1 1 57 58 1 0 58 59 1 0 59 54 1 0 59 60 1 0 60 61 1 0 54 62 1 0 55 63 1 0 56 64 1 0 31 57 1 0 S SKP 9 AUTODRAW FALSE ID Sennoside B KNApSAcK_ID NAME Sennoside B CAS_RN 128-57-4 FORMULA C42H38O20 EXACTMASS 862.195643656 AVERAGEMASS 862.73912 SMILES OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O M END