{"id":18340,"npaid":"NPA018340","original_name":"Spiromastol C","mol_formula":"C19H20Cl4O4","mol_weight":"454.1770","exact_mass":"452.0116","inchikey":"XDYSSWKOELKWEX-UHFFFAOYSA-N","smiles":"CCCC1=CC(=C(C(=C1Cl)O)Cl)OC2=C(C(=C(C(=C2OC)Cl)O)Cl)CCC","cluster_id":4005,"node_id":2985,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H20Cl4O4/c1-4-6-9-8-11(14(22)16(24)12(9)20)27-18-10(7-5-2)13(21)17(25)15(23)19(18)26-3/h8,24-25H,4-7H2,1-3H3","m_plus_h":"453.0189","m_plus_na":"475.0008","origin_reference":{"doi":"10.3390/md13042526","pmid":25913707,"authors":"Niu, Siwen; Liu, Dong; Proksch, Peter; Shao, Zongze; Lin, Wenhan","title":"New polyphenols from a deep sea Spiromastix sp. fungus, and their antibacterial activities","journal":"Marine Drugs","year":2015,"volume":"13","issue":"4","pages":"2526-2540"},"origin_organism":{"id":3941,"type":"Fungus","genus":"Spiromastix","species":"sp. 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These are aromatic compounds containing two benzene rings linked to each other through an ether group.","substituents":["Diphenylether","Diaryl ether","Methoxyphenol","Phenylpropane","Anisole","Methoxybenzene","Phenoxy compound","1,3-dichlorobenzene","Phenol ether","2-halophenol","2-chlorophenol","Chlorobenzene","Alkyl aryl ether","Phenol","Halobenzene","1-hydroxy-4-unsubstituted benzenoid","Aryl chloride","Aryl halide","Ether","Hydrocarbon derivative","Organic oxygen compound","Organooxygen compound","Organochloride","Organohalogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002564","name":"Dichlorobenzenes","chemont_id":"CHEMONTID:0002564","description":"Compounds containing a benzene with exactly two chlorine atoms attached to it."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","alkylbenzene (CHEBI:38976)","benzenes (CHEBI:22712)","monochlorophenol (CHEBI:38857)","dichlorobenzene (CHEBI:23697)","organochlorine compound (CHEBI:36683)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}