{"id":32341,"npaid":"NPA032341","original_name":"2-O-methylbutyrolactone I","mol_formula":"C25H26O7","mol_weight":"438.4760","exact_mass":"438.1679","inchikey":"FCSKUNOKIVAIKK-RUZDIDTESA-N","smiles":"COC(=O)[C@]1(CC2=CC(CC=C(C)C)=C(O)C=C2)OC(=O)C(OC)=C1C1=CC=C(O)C=C1","cluster_id":710,"node_id":621,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)27)14-25(24(29)31-4)21(22(30-3)23(28)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1","m_plus_h":"439.1752","m_plus_na":"461.1571","origin_reference":{"doi":"10.1002/cbdv.201400321","pmid":26363883,"authors":"Chen, Min; Wang, Kai-Ling; Liu, Min; She, Zhi-Gang; Wang, Chang-Yun","title":"Bioactive Steroid Derivatives and Butyrolactone Derivatives from a Gorgonian-Derived Aspergillus sp. Fungus","journal":"Chemistry and Biodiversity","year":2015,"volume":"12","issue":"9","pages":"1398-1406"},"origin_organism":{"id":67,"type":"Fungus","genus":"Aspergillus","species":"sp.","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201400321","structure_smiles":"COC(=O)[C@]1(CC2=CC(CC=C(C)C)=C(O)C=C2)OC(=O)C(OC)=C1C1=CC=C(O)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848627%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848628%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848629%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722261%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate [IIN-based on: CCMSLIB00000848627]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722262%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847385%NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009970042%Suspect related to NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate (predicted molecular formula: C30H34O8) with delta m/z 84.058 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009970043%Suspect related to NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate [IIN-based: Match] (predicted molecular formula: C24H24O7) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701120%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701121%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701122%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701123%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701124%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701125%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701126%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701127%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701128%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701129%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701130%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701131%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701132%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701133%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004701134%methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012130245%Suspect related to NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate (predicted molecular formula SIRIUS: C30H34O8 / BUDDY: C30H34O8) with delta m/z 84.058 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012130246%Suspect related to NCGC00180849-02!methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate [IIN-based: Match] (predicted molecular formula SIRIUS: C24H24O7 / BUDDY: C24H24O7) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC(=O)[C@]1(CC2=CC(CC=C(C)C)=C(O)C=C2)OC(=O)C(OC)=C1C1=CC=C(O)C=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=FCSKUNOKIVAIKK-RUZDIDTESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Fatty Acyls","Fatty acid esters","Furanones","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.","substituents":["1-hydroxy-2-unsubstituted benzenoid","Fatty acid ester","Phenol","Monocyclic benzene moiety","2-furanone","Dicarboxylic acid or derivatives","Benzenoid","Dihydrofuran","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Carboxylic acid ester","Lactone","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","benzenes (CHEBI:22712)","carboxylic ester (CHEBI:33308)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","oxolanes (CHEBI:26912)","organooxygen compound (CHEBI:36963)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","lipid (CHEBI:18059)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Neolignans"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Lignans"]}}