{"id":33181,"npaid":"NPA033181","original_name":"Hancockiamide C","mol_formula":"C31H32N2O5","mol_weight":"512.6060","exact_mass":"512.2311","inchikey":"RVLALFABWNVGIS-HKRYAFHYSA-N","smiles":"COC1=CC(C[C@H]2CN(C(C)=O)[C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=CC2=C1OCO2","cluster_id":3448,"node_id":2606,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H32N2O5/c1-22(34)32-19-27(16-25-17-28(36-2)31-29(18-25)37-21-38-31)33(20-26(32)15-24-11-7-4-8-12-24)30(35)14-13-23-9-5-3-6-10-23/h3-14,17-18,26-27H,15-16,19-21H2,1-2H3/b14-13+/t26-,27-/m0/s1","m_plus_h":"513.2384","m_plus_na":"535.2203","origin_reference":{"doi":"10.1039/d0ob02243h","pmid":33242032,"authors":"Li, Hang; Lacey, Alastair E; Shu, Si; Kalaitzis, John A; Vuong, Daniel; Crombie, Andrew; Hu, Jinyu; Gilchrist, Cameron L M; Lacey, Ernest; Piggott, Andrew M; Chooi, Yit-Heng","title":"Hancockiamides: phenylpropanoid piperazines from Aspergillus hancockii are biosynthesised by a versatile dual single-module NRPS pathway.","journal":"Organic & Biomolecular Chemistry","year":2021,"volume":"19","issue":"3","pages":"587-595"},"origin_organism":{"id":10732,"type":"Fungus","genus":"Aspergillus","species":"hancockii","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":"10.1039/d0ob02243h","structure_smiles":"COC1=CC(C[C@H]2CN(C(C)=O)[C@@H](CC3=CC=CC=C3)CN2C(=O)/C=C/C2=CC=CC=C2)=CC2=C1OCO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002264"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"COC1=CC(C[C@H]2CN([C@@H](CC3=CC=CC=C3)CN2C(=O)\\C=C\\C2=CC=CC=C2)C(C)=O)=CC2=C1OCO2","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=RVLALFABWNVGIS-HKRYAFHYSA-N","subclass":null,"ancestors":["1,3-dioxoles","Acetals","Acetamides","Alkyl aryl ethers","Anisoles","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzodioxoles","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cinnamic acids and derivatives","Diazinanes","Dioxoles","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenol ethers","Phenylpropanoids and polyketides","Piperazines","Tertiary carboxylic acid amides"],"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). 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