Mol:Rifamycin B.Mol
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 54 57 0 0 1 0 0 0 0 0999 V2000 26.2461 -16.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 -17.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4268 -18.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5426 -17.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0675 -18.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0690 -19.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8661 -17.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -15.8335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8696 -16.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0595 -15.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7020 -14.4698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.9620 -13.7977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0949 -11.7680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9059 -12.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2631 -12.4606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2477 -13.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4474 -11.7963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6093 -12.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9366 -13.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9534 -12.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7898 -11.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7561 -14.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7423 -13.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4072 -15.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5608 -16.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7317 -15.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2472 -20.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4209 -19.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5043 -16.5139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5009 -17.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3141 -18.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3046 -19.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6616 -19.9286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6711 -18.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6530 -21.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5994 -20.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7859 -19.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9724 -20.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7859 -18.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1105 -14.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3168 -15.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1317 -16.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5018 -15.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1019 -10.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4628 -10.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6954 -12.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5250 -13.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7247 -11.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3296 -13.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1475 -13.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3279 -11.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4175 -14.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0475 -14.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1607 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 26 1 0 0 0 26 22 1 0 0 0 11 8 1 0 0 0 6 27 2 0 0 0 24 1 1 0 0 0 3 28 1 0 0 0 5 2 1 0 0 0 30 29 1 0 0 0 1 10 1 0 0 0 15 13 1 0 0 0 13 14 1 0 0 0 14 12 1 0 0 0 5 7 2 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 32 33 1 0 0 0 33 6 1 0 0 0 6 5 1 0 0 0 33 35 1 6 0 0 28 36 1 0 0 0 15 16 1 6 0 0 36 37 1 0 0 0 18 17 1 0 0 0 37 38 1 0 0 0 17 15 1 0 0 0 37 39 2 0 0 0 34 7 1 0 0 0 19 40 1 0 0 0 7 9 1 0 0 0 29 41 1 6 0 0 8 29 1 0 0 0 41 42 1 0 0 0 1 2 2 0 0 0 8 43 1 6 0 0 14 48 1 6 0 0 22 19 1 0 0 0 13 44 1 6 0 0 19 20 2 0 0 0 17 45 1 1 0 0 20 21 1 0 0 0 12 46 1 1 0 0 21 18 2 0 0 0 11 47 1 1 0 0 2 3 1 0 0 0 3 4 2 0 0 0 47 49 1 0 0 0 4 25 1 0 0 0 49 50 1 0 0 0 9 10 2 0 0 0 49 51 2 0 0 0 12 11 1 0 0 0 24 52 1 0 0 0 22 23 2 0 0 0 10 53 1 0 0 0 24 25 2 0 0 0 9 54 1 0 0 0 S SKP 9 AUTODRAW FALSE ID Rifamycin B.Mol KNApSAcK_ID NAME Rifamycin B CAS_RN 13929-35-6 FORMULA C39H49NO14 EXACTMASS 755.3153052810001 AVERAGEMASS 755.8047000000001 SMILES O(c14)[C@](C)(O2)C(c(c(c3c(O)c(C)4)c(OCC(O)=O)cc(c3O)NC(C(=CC=C[C@@H]([C@H](O)[C@@H](C)[C@H]([C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=C2)O)C)C)=O)1)=O M END
