{"id":33544,"npaid":"NPA033544","original_name":"Chrysin","mol_formula":"C15H10O4","mol_weight":"254.2410","exact_mass":"254.0579","inchikey":"RTIXKCRFFJGDFG-UHFFFAOYSA-N","smiles":"O=C1C=C(C2=CC=CC=C2)OC2=CC(O)=CC(O)=C12","cluster_id":9641,"node_id":6444,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H","m_plus_h":"255.0652","m_plus_na":"277.0471","origin_reference":{"doi":"10.1038/s41598-020-72497-3","pmid":null,"authors":"Kamat, Siya; Kumari, Madhuree; Sajna, Kuttuvan Valappil; Jayabaskaran, C.","title":"Endophytic fungus, Chaetomium globosum, associated with marine green alga, a new source of Chrysin.","journal":"Scientific Reports","year":2020,"volume":"10","issue":"1","pages":null},"origin_organism":{"id":277,"type":"Fungus","genus":"Chaetomium","species":"globosum","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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41598-020-72497-3","structure_smiles":"O=C1C=C(C2=CC=CC=C2)OC2=CC(O)=CC(O)=C12","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127418%Suspect related to NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C15H10O6 / BUDDY: C15H10O6) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000078873%Chrysin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005724326%Chrysin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000080328%MLS000697728-01!%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848300%NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010105872%chrysin CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010105873%chrysin CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010105874%chrysin 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eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120615%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120617%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120619%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120621%Chrysin - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120623%Chrysin - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120625%Chrysin - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120627%Chrysin - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120629%Chrysin - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120631%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120633%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120635%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006120637%Chrysin - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000077227%Chrysin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114503%Suspect related to Massbank:FIO00026 Chrysin (predicted molecular formula SIRIUS: C9H12N4O5 / BUDDY: C15H12O4) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114504%Suspect related to Massbank:FIO00026 Chrysin (predicted molecular formula SIRIUS: C15H10O5 / BUDDY: C15H10O5) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114505%Suspect related to Massbank:FIO00026 Chrysin (predicted molecular formula SIRIUS: C9H11N4O5P / BUDDY: C15H10O6) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119709%Suspect related to Massbank:LU080403 Chrysin|5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C5H10N4O5S / BUDDY: C6H11N2O6P) with delta m/z -16.015 (putative explanation: Met->Asp substitution; atomic difference: -1C,-4H,2O,-1S) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119710%Suspect related to Massbank:LU080403 Chrysin|5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C15H10O5 / BUDDY: C8H10N6O3S) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012119711%Suspect related to Massbank:LU080403 Chrysin|5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C7H10N8O2S / BUDDY: C14H10N2O4) with delta m/z 16.01 (putative explanation: Asp->Met substitution; atomic difference: 1C,4H,-2O,1S) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012120722%Suspect related to Massbank:PR303385 Chrysin (predicted molecular formula SIRIUS: C15H10O5 / BUDDY: C15H10O5) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012120723%Suspect related to Massbank:PR303385 Chrysin (predicted molecular formula SIRIUS: C15H10O6 / BUDDY: C15H10O6) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012120734%Suspect related to Massbank:PR303402 Chrysin (predicted molecular formula SIRIUS: C9H10N4O4S / BUDDY: C14H10N2O2S) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012120735%Suspect related to Massbank:PR303402 Chrysin (predicted molecular formula SIRIUS: C15H10O6 / BUDDY: C15H10O6) with delta m/z 31.99 (putative explanation: (Di)hydroxylation|Pro->Glu substitution|dihydroxy; atomic difference: 2O|2O|2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127414%Suspect related to NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C15H10O3 / BUDDY: C15H10O3) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127415%Suspect related to NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C12H16O4S / BUDDY: C12H16O4S) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127416%Suspect related to NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C12H14O5S / BUDDY: C15H10O5) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127417%Suspect related to NCGC00016456-13!5,7-dihydroxy-2-phenylchromen-4-one (predicted molecular formula SIRIUS: C12H21N3O4 / BUDDY: C12H21N3O4) with delta m/z 17.099 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0141339"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000334","name":"Flavonoids","chemont_id":"CHEMONTID:0000334","description":"Plant secondary metabolites that contain the 2-phenylchromene skeleton. Plant secondary metabolites that contain the 2-phenylchromene skeleton."},"smiles":"OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1","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=RTIXKCRFFJGDFG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001615","name":"Flavones","chemont_id":"CHEMONTID:0001615","description":"Flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one)."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","5-hydroxyflavonoids","7-hydroxyflavonoids","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Chemical entities","Chromones","Flavones","Flavonoids","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxyflavonoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).","substituents":["5-hydroxyflavonoid","7-hydroxyflavonoid","Flavone","Hydroxyflavonoid","Chromone","Benzopyran","1-benzopyran","1-hydroxy-2-unsubstituted benzenoid","Pyranone","1-hydroxy-4-unsubstituted benzenoid","Benzenoid","Pyran","Monocyclic benzene moiety","Vinylogous acid","Heteroaromatic compound","Organoheterocyclic compound","Oxacycle","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001615","name":"Flavones","chemont_id":"CHEMONTID:0001615","description":"Flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002993","name":"7-hydroxyflavonoids","chemont_id":"CHEMONTID:0002993","description":"Flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002992","name":"5-hydroxyflavonoids","chemont_id":"CHEMONTID:0002992","description":"Flavonoids that bear one hydroxyl group at the C-5 position of the flavonoid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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 heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:75095","annotations":["dihydroxyflavone","7-hydroxyflavonol"]},{"source":"KEGG","source_id":"C10028","annotations":["flavones","Flavones and Flavonols"]},{"source":"LIPID MAPS","source_id":"LMPK12110189","annotations":["Flavones and Flavonols"]}],"predicted_chebi_terms":["hydroxyflavonoid (CHEBI:71968)","chromones (CHEBI:23238)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","flavones (CHEBI:24043)","chemical entity (CHEBI:24431)","flavonoids (CHEBI:72544)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Flavones and Flavonols (PK1211)","Benzopyranoids (PK1311)"]}}