{"id":23313,"npaid":"NPA023313","original_name":"4-epi-seco-shornephine a methyl ester","mol_formula":"C26H30N2O6","mol_weight":"466.5340","exact_mass":"466.2104","inchikey":"NLJQJJGYCFVOFQ-ZTEVPRNISA-N","smiles":"C=CC(C)(C)[C@@]1(C[C@@H](NC(=O)[C@@H](O)CC2=CC=CC=C2)C(=O)OC)C(=O)NC2=C1C=CC=C2O","cluster_id":6905,"node_id":4770,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H30N2O6/c1-5-25(2,3)26(17-12-9-13-19(29)21(17)28-24(26)33)15-18(23(32)34-4)27-22(31)20(30)14-16-10-7-6-8-11-16/h5-13,18,20,29-30H,1,14-15H2,2-4H3,(H,27,31)(H,28,33)/t18-,20+,26-/m1/s1","m_plus_h":"467.2177","m_plus_na":"489.1996","origin_reference":{"doi":"10.3390/md16040114","pmid":29614724,"authors":"Yang, Sui-Qun; Li, Xiao-Ming; Li, Xin; Chi, Lu-Ping; Wang, Bin-Gui","title":"Two new diketomorpholine derivatives and a new highly conjugated ergostane-type steroid from the marine algal-derived endophytic fungus aspergillus alabamensis EN-547","journal":"Marine Drugs","year":2018,"volume":"16","issue":"4","pages":null},"origin_organism":{"id":7936,"type":"Fungus","genus":"Aspergillus","species":"alabamensis EN-547","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":"10.3390/md16040114","structure_smiles":"C=CC(C)(C)[C@@]1(C[C@@H](NC(=O)[C@@H](O)CC2=CC=CC=C2)C(=O)OC)C(=O)NC2=C1C=CC=C2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017859"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"COC(=O)C(CC1(C(O)=NC2=C1C=CC=C2O)C(C)(C)C=C)N=C(O)C(O)CC1=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=NLJQJJGYCFVOFQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. 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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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","indoles (CHEBI:24828)","fatty acid ester (CHEBI:35748)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","carboxylic ester (CHEBI:33308)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}