{"id":16192,"npaid":"NPA016192","original_name":"(1S)-7-[(2E)-but-2-enoyl]-1,3,3,6-tetramethyl-2,3-dihydro-1H-indene-1-carbaldehyde","mol_formula":"C18H22O2","mol_weight":"270.3720","exact_mass":"270.1620","inchikey":"YCLWCRCXZPDERE-IPLHWJFFSA-N","smiles":"C/C=C/C(=O)C1=C(C=CC2=C1[C@@](CC2(C)C)(C)C=O)C","cluster_id":5096,"node_id":3650,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H22O2/c1-6-7-14(20)15-12(2)8-9-13-16(15)18(5,11-19)10-17(13,3)4/h6-9,11H,10H2,1-5H3/b7-6+/t18-/m1/s1","m_plus_h":"271.1693","m_plus_na":"293.1512","origin_reference":{"doi":"10.1016/j.phytochem.2015.06.002","pmid":26071840,"authors":"Kuhnert, Eric; Surup, Frank; Wiebach, Vincent; Bernecker, Steffen; Stadler, Marc","title":"Botryane, noreudesmane and abietane terpenoids from the ascomycete Hypoxylon rickii","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"116-122"},"origin_organism":{"id":1631,"type":"Fungus","genus":"Hypoxylon","species":"rickii","taxon":{"id":998,"name":"Hypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"2456","ncbi_id":42308,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.06.002","structure_smiles":"C/C=C/C(=O)C1=C(C=CC2=C1[C@@](CC2(C)C)(C)C=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014280"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"smiles":"[H]\\C(C)=C(\\[H])C(=O)C1=C(C)C=CC2=C1[C@](C)(CC2(C)C)C=O","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=YCLWCRCXZPDERE-IPLHWJFFSA-N","subclass":null,"ancestors":["Acryloyl compounds","Aldehydes","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Enones","Hydrocarbon derivatives","Indanes","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.","substituents":["Indane","Aryl ketone","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","enone (CHEBI:51689)","olefinic compound (CHEBI:78840)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","indanes (CHEBI:46940)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","alpha,beta-unsaturated ketone (CHEBI:51721)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}