{"id":33198,"npaid":"NPA033198","original_name":"Penigainamide B","mol_formula":"C21H22N2O8S","mol_weight":"462.4800","exact_mass":"462.1097","inchikey":"FXSSKIYDLXEJOO-MVMWFNCZSA-N","smiles":"COC1=C(OC)C(O)=C([C@@H]2S[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2N(C)C4=O)C=C1","cluster_id":873,"node_id":755,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H22N2O8S/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13-,16+,17+,20+,21-/m1/s1","m_plus_h":"463.1170","m_plus_na":"485.0989","origin_reference":{"doi":"10.1002/cbic.202000403","pmid":32816319,"authors":"Jiang, Guangde; Zhang, Peilan; Ratnayake, Ranjala; Yang, Guang; Zhang, Yi; Zuo, Ran; Powell, Magan; Huguet-Tapia, José C; Abboud, Khalil A; Dang, Long H; Teplitski, Max; Paul, Valerie; Xiao, Rui; Ahammad, K H; Zaman, Uz; Hu, Zhenquan; Cao, Shugeng; Luesch, Hendrik; Ding, Yousong","title":"Fungal Epithiodiketopiperazines Carrying α,β-Polysulfide Bridges from Penicillium steckii YE, and Their Chemical Interconversion.","journal":"ChemBioChem","year":2021,"volume":"22","issue":"2","pages":"416-422"},"origin_organism":{"id":10734,"type":"Fungus","genus":"Penicillium","species":"steckii 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compounds containing a saturated six-member ring with four carbon atoms, one sulfur atom, and one nitrogen."},"smiles":"COC1=C(OC)C(O)=C(C=C1)[C@@H]1S[C@@]23C[C@]45O[C@H]4C=C[C@@H](O)[C@@H]5ON2C(=O)[C@@H]1N(C)C3=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=FXSSKIYDLXEJOO-MVMWFNCZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002288","name":"Thiomorpholines","chemont_id":"CHEMONTID:0002288","description":"Heterocyclic compounds containing a thiomorpholine ring, which is a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 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