{"id":14614,"npaid":"NPA014614","original_name":"Chaetoviridin E","mol_formula":"C23H25ClO6","mol_weight":"432.9000","exact_mass":"432.1340","inchikey":"HWSQVPGTQUYLEQ-LYUOGRNPSA-N","smiles":"CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1","cluster_id":106,"node_id":101,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12+,13+,23-/m0/s1","m_plus_h":"433.1413","m_plus_na":"455.1232","origin_reference":{"doi":"10.1071/ch08259","pmid":null,"authors":"Kingsland, Sally R.; Barrow, Russell A.","title":"Identification of chaetoviridin E from a cultured microfungus, Chaetomium sp. and structural reassignment of chaetoviridins B and D","journal":"Australian Journal of Chemistry","year":2009,"volume":"62","issue":"3","pages":"269-274"},"origin_organism":{"id":7,"type":"Fungus","genus":"Chaetomium","species":"sp.","taxon":{"id":1058,"name":"Chaetomium","rank":"genus","taxon_db":"mycobank","external_id":"953","ncbi_id":5149,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1056,"name":"Chaetomiaceae","rank":"family","taxon_db":"mycobank","external_id":"80582","ncbi_id":35718}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.orglett.7b02053","structure_smiles":"CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1071/ch08259","structure_smiles":"CC[C@@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b02053","structure_smiles":"CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001405"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727123%Massbank:AC000549 Chaetoviridin A|(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727253%Massbank:AC000547 Chaetoviridin A|(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727356%Massbank:AC000546 Chaetoviridin A|(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727820%Massbank:AC000548 Chaetoviridin A|(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727926%Massbank:AC000545 Chaetoviridin A|(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione%3"},{"external_db_name":"npmrd","external_db_code":"NP0197568"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CC[C@@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1","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 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","pyrans (CHEBI:26407)","butenolide (CHEBI:50523)","beta-hydroxy ketone (CHEBI:55380)","enoate ester (CHEBI:51702)","organochlorine compound (CHEBI:36683)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","chloroalkene (CHEBI:36387)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organohalogen compound (CHEBI:36684)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","cyclic ketone (CHEBI:3992)","furans (CHEBI:24129)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}