{"id":6858,"npaid":"NPA006858","original_name":"Aromadendrene","mol_formula":"C15H24","mol_weight":"204.3570","exact_mass":"204.1878","inchikey":"ITYNGVSTWVVPIC-XVIXHAIJSA-N","smiles":"C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C","cluster_id":3132,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1","m_plus_h":"205.1951","m_plus_na":"227.1770","origin_reference":{"doi":"10.1016/s0045-6535(99)00015-6","pmid":null,"authors":"Fischer, Guido; Schwalbe, Regina; Möller, Manfred; Ostrowski, Rene; Dott, Wolfgang","title":"Species-specific production of microbial volatile organic compounds (MVOC) by airborne fungi from a compost facility","journal":"Chemosphere","year":1999,"volume":"39","issue":"5","pages":"795-810"},"origin_organism":{"id":216,"type":"Fungus","genus":"Aspergillus","species":"candidus","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":"10.1016/s0045-6535(99)00015-6","structure_smiles":"C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0207667"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CCC2=C)C1(C)C","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=ITYNGVSTWVVPIC-XVIXHAIJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["5,10-cycloaromadendrane sesquiterpenoids","Aromadendrane sesquiterpenoids","Branched unsaturated hydrocarbons","Chemical entities","Cyclic olefins","Guaianes","Hydrocarbons","Lipids and lipid-like molecules","Olefins","Organic compounds","Polycyclic hydrocarbons","Prenol lipids","Sesquiterpenoids","Unsaturated aliphatic hydrocarbons","Unsaturated hydrocarbons"],"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 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.","substituents":["5,10-cycloaromadendrane sesquiterpenoid","Guaiane sesquiterpenoid","Branched unsaturated hydrocarbon","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003562","name":"5,10-cycloaromadendrane sesquiterpenoids","chemont_id":"CHEMONTID:0003562","description":"Aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001781","name":"Aromadendrane sesquiterpenoids","chemont_id":"CHEMONTID:0001781","description":"Sesquiterpenoids with a structure based on an aromadendrane (a cyclopropa[e]azulene derivative) skeleton. Some aromadendrane sesquiterpenoids are found in essential oils. Certain aromadendrane Sesquiterpenoids from the Leaves of Xylopia brasiliensis were found to possess antifungal activities."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002874","name":"Guaianes","chemont_id":"CHEMONTID:0002874","description":"Sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004149","name":"Polycyclic hydrocarbons","chemont_id":"CHEMONTID:0004149","description":"Polycyclic organic compounds made up only of carbon and hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004622","name":"Branched unsaturated hydrocarbons","chemont_id":"CHEMONTID:0004622","description":"Hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002840","name":"Cyclic olefins","chemont_id":"CHEMONTID:0002840","description":"Olefins that contain at least one ring in their structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004476","name":"Unsaturated aliphatic hydrocarbons","chemont_id":"CHEMONTID:0004476","description":"Aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","olefin (CHEBI:33641)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Guaiane sesquiterpenoids (PR010341)","Aromadendrane sesquiterpenoids (PR010343)","Prenol Lipids (PR)","C15 isoprenoids (sesquiterpenes) (PR0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Aromadendrane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}